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15001 Lamthaka Willingson, P. Suraj Singh, Th. Gomti Devi, Spectroscopic and computational study of Favipiravir-Adenine cocrystallization biomolecular complex, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024004848

15002 Cai‑Yue Gao, Qiao‑Qiao Yan, Qiang Chen, et al., Perfect Tetrahedral B16X4 (X = P, As) as Non-metal-stabilized Borospherenes with a Truncated B16 Cage at the Center, J. Clust. Sci. (2024) https://link.springer.com/article/10.1007/s10876-024-02591-3

15003 Rodrigo Báez-Grez, Ricardo Pino-Rios, Is Azulene's local aromaticity and relative stability driven by the Glidewell–Lloyd rule? Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp00091a

15004 Sheng-Jie Lu, Unveiling the structural and bonding properties of AuSi2− and AuSi3− clusters: A comprehensive analysis of anion photoelectron spectroscopy and ab initio calculations, J. Chem. Phys, 160, 114304 (2024) https://pubs.aip.org/aip/jcp/article/160/11/114304/3272565

15005 Sonia Sadiq, Rasheed Ahmad Khera, Ahmed M. Tawfeek, et al., Theoretical investigation of substituted end groups in thiophene-phenyl-thiophene (TPT) derivatives for high efficiency organic solar cells, J. Phys. Org. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4607

15006 Wen Chen, Yingyu Chen, Jianbao Li, et al., Layer stacked polyimide with great built-in electronic field for fast lithium-ion storage based on strong p-p stacking effect, Energy Storage Mater., 68, 103349 (2024) https://www.sciencedirect.com/science/article/pii/S2405829724001764 (Multiwfn was not properly cited!)

15007 Arshad Hussain, Waseem Raza, Andleeb Mehmood, et al., Ionic potency regulation of coagulation bath induced by saline solution to control over the pore structure of PBI membrane for high-performance lithium metal batteries, J. Energy Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2095495624001931

15008 Nur Aisyah Mohamad Daud, Qin Ai Wong, Bi Sheng Ooi, et al., Impact of Homocyclic and Heterocyclic Rings of Chalcones on Charge Transfer Behaviour: A Nonlinear Optical Study, Chem. Phys. Impact, 8, 100565 (2024) https://www.sciencedirect.com/science/article/pii/S2667022424001099

15009 Yufei Gao, Chunxue Wang, Han Ye, Ying Z, Highly ion-selective sulfonated poly (4,4′- diphenylether-5,5′-bibenzimidazole) membranes for vanadium redox flow battery, J. Exp. Nanosci. (2024) https://www.tandfonline.com/doi/pdf/10.1080/17458080.2024.2327288 (Multiwfn was not properly cited!)

15010 Yueyang Zhang, Gaofeng Hu, Xueting Gao, et al., Simulation study on functional group-modified Ni-MOF-74 for CH4/N2 adsorption separation, J. Comput. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27342

15011 Muhammad Bilal Ahmed Siddique, Jie Su, Yanan Meng, Shi-Bo Cheng, Electron transfer-mediated synergistic nonlinear optical response in the Agn@C18 (n = 4–6) complexes: A DFT study on the electronic structures and optical characteristics, Spectrochim. Acta A, 312, 124069 (2024) https://www.sciencedirect.com/science/article/pii/S138614252400235X

15012 Hao Li, Rakesh Parida, Shaul Mukamel, et al., Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp06301a/

15013 Wei Wen, Guocai Liu, Xiaofang Wei, et al., Biomimetic nanocluster photoreceptors for adaptative circular polarization vision, Nat. Commun., 15, 2397 (2024) https://www.nature.com/articles/s41467-024-46646-5

15014 Jing Gong, Xingyuan Zhang, Rongyao Liang, et al., Rapidly enrichment and detection of per-and polyfluoroalkyl substances in foods using a novel bifunctional covalent organic framework, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624006654

15015 Chenchen Li, Xian Chen, Tan Jin, et al., Impact of functional groups in spacer cations on the properties of PEA-based 2D monolayer halide perovskites, Nano Mater. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S2589965124000163

15016 Yongling Wang, Yunhai Zhu, Zixuan Chen, et al., Molecule and Microstructure Modulations of Cyano-Containing Electrodes for High-Performance Fully Organic Batteries, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202401253

15017 Wei Liu, Yinyin Yao, Yanbing Ke, et al., Effects of a Larger N-Heterocyclic Ring in Rofecoxib Analogues on AIE Activity and Multifunctional Applications, Eur. J. Org. Chem. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202400175

15018 Ligui Wu, Hao Luo, Jingcheng Xu, et al., Vital role of CYP450 in the biodegradation of antidiabetic drugs in the aerobic activated sludge system and the mechanisms, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424006356 (Multiwfn was not properly cited!)

15019 Jia-Li Zhao, Fu-Hai Chen, Zheng Ruan, et al., Interlocking viologen-based lanthanide complexes for multifunctionality: Photochromism, electrochromism, photoluminescence, photomagnetism, and inkless printing and UV shielding applications, Dyes Pigments, 225, 112100 (2024) https://www.sciencedirect.com/science/article/pii/S0143720824001657

15020 Anindita Pati, T.K. Kundu, Snehanshu Pal, Exploring the influence of bis-phosphine ligands on lanthanide complexes: A DFT study, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001075

15021 Wenlong Wu, Jinwei Zhang, Weijie Zhu, et al., Novel manganese and nitrogen co-doped biochar based on sodium bicarbonate activation for efficient removal of bisphenol A: Mechanism insight and role analysis of manganese and nitrogen by combination of characterizations, experiments and density functional theory calculations, Biores. Technol., 399, 130608 (2024) https://www.sciencedirect.com/science/article/pii/S0960852424003110

15022 Zhixin Zheng, Xin Huang, Na Wang, et al., Mechanistic Study on the Effect of Solvents on Polymorphic Transformation of Aripiprazole by Solvent Property Parameters and Molecular Dynamics Simulation, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c01529

15023 Ningning Zhu, Jiajun Xu, Qi Su, et al., Site-specific albumin tagging with NIR-II fluorogenic dye for high-performance and super-stable bioimaging, Theranostics, 14, 1860 (2024) https://www.thno.org/v14p1860.htm

15024 Yanshi Zheng, Jinyan Yang, Mei Li, et al., Mechanistic insight into the degradation of sulfadiazine by electro-Fenton system: Role of different reactive species, J. Hazard. Mater., 469, 134063 (2024) https://www.sciencedirect.com/science/article/pii/S0304389424006423

15025 Niayesh Hajialiakbari, Hamid Seaidian, Zohreh Mirjafary, Javad Mokhtari, Valuable insights into the structural, electronic, and aromaticity aspects of azulene and its monophospha-derivatives, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001105

15026 Xingzhu Tang, Yajie Zhang, Chaofan Sun, Effect of external electric fields on the ESDPT process and photophysical properties of 1,8-dihydroxy-2-naphthaldehyde, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp06175b/

15027 Mohamed J. Saadh, Ammar kh. Hammad, Nada Othman Kattab, et al., Theoretical investigation of formaldehyde recognition by aluminum nitride nanoclusters(Al12N12): a DFT approach, Mol. Phys. (2024) https://www.tandfonline.com/doi/abs/10.1080/00268976.2024.2329211

15028 Zhixin Zheng, Xin Huang, Yuan Gao, et al., The Effect of Intermolecular Interactions on the Dissolution Property of Aripiprazole, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00148

15029 Yi Wang, Jianlong Wang, Li’an Hou, Reverse osmosis membrane with crown ethers decoration for enhanced radionuclides sieving, Surf. Interf. (2024) https://www.sciencedirect.com/science/article/pii/S246802302400381X

15030 Kairui Xue, Chunjie Zuo, Shitai Guo, et al., 2,4,6-Triazido-1,3,5-triazine and 2,5,8-Triazido-s-heptazine as Typical Planar Layer-Stacked Molecules with Identical Substituents Surrounding the Skeleton, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c01348

15031 Qi Zhang, Xun Zhang, Lei Zhang, et al., Improvement of Thermal Stability and Sensitivity of Furazan/Furoxan via Ring Closure Generation of Vicinal Amino-Nitro Structure, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c02592

15032 Ekaterina Bartashevich, Elena Levina, Irina Yushina, et al., Electron Delocalization in Benzo(thia)oxazolothiazinium Heterocycles and Ability to the π-Hole Tetrel Bond Formation, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00053

15033 Aamna Zulfiqar, Muhammad Salim Akhter, Muhammad Waqas, et al., Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c09215

15034 Yuhan Liu, Jingyang Zhang, Gongming Yang, Jian Wang, Highly enantioselective carbene-catalyzed δ-lactonization via radical relay cross-coupling, Chin. Chem. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S1001841724003097

15035 Jintian Li, Liping Zhou, Zijian Han, et al., Impact of Halogen Bonds on Protein–Peptide Binding and Protein Structural Stability Revealed by Computational Approaches, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.3c02359

15036 Shi Huang, Lingzi Zuo, Liexiong Zhang, et al., Design, Synthesis, and Mode of Action of Thioacetamide Derivatives as the Algicide Candidate Based on Active Substructure Splicing Strategy, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c00912 (Multiwfn was not properly cited!)

15037 Kaiyuan Zhang, Yingkai Tang, Haiyue Yu, et al., Discovery of lupus nephritis targeted inhibitors based on De novo molecular design: comprehensive application of vinardo scoring, ADMET analysis, and molecular dynamics simulation, J. Biomol. Struct. Dyn. (2024) https://www.tandfonline.com/doi/abs/10.1080/07391102.2024.2329293

15038 Pusen Chen, Meigui Huang, Heping Cui, et al., Mechanism of Dihydromyricetin-Induced Reduction of Furfural Derived from the Amadori Compound: Formation of Adducts between Dihydromyricetin and Furfural or Its Precursors, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c01388 (Multiwfn was not properly cited!)

15039 Qing Wang, Shao-Feng Tang, Yanqing Zhang, Chang-Jiang-Sheng Lai, Recent development of natural polysaccharide-modified biochar on adsorption of pollutants from wastewater: Preparation, characterization, mechanisms and applications, Sep. Purif. Technol., 343, 127142 (2024) https://www.sciencedirect.com/science/article/pii/S1383586624008815

15040 Imdad Hussainab, Adnan Ali Khan, Iftikhar Ahmad, et al., Systematic surface bowing in 2D III-nitride monolayers, RSC Adv., 14, 8896 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra01310g

15041 P.U. Neenu Krishna, K. Muraleedharan, The influence of Hf (IV) metal chelation on the charge transfer and optoelectronic characteristics of Piceatannol as potential organic semiconductors: A theoretical study, Comput. Theor. Chem., 1235, 114570 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001099

15042 Tingting Dai, Ailing Tang, Yuhan Meng, et al., Optimizing Molecular Crystallinity and Suppressing Electron-Phonon Coupling in Completely Non-fused Ring Electron Acceptors for Organic Solar Cells, Angew. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202403051

15043 Hangchao Wang, Yali Yang, Chuan Gao, et al., An entanglement association polymer electrolyte for Li-metal batteries, Nat. Commun., 15, 2500 (2024) https://www.nature.com/articles/s41467-024-46883-8

15044 Honghui Zhao, Hongyuan Shen, Ao You, Yuanqin Yu, Effect of Substitution Group on Intramolecular Hydrogen Bond of Amino Alcohols from Raman spectroscopy, Arxiv (2024) https://arxiv.org/ftp/arxiv/papers/2403/2403.14129.pdf (Multiwfn was not properly cited!)

15045 Haisong Wu, Xiaoyu Li, Qiuyu Chen, et al., Molecular mechanism and extraction performance evaluation of choline chloride-based deep eutectic solvents for phenol separation from oil: Different glycols as hydrogen bond donors, Fuel, 367, 131530 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124006781

15046 Rupali Jinda, Rachana Yogi, Alok Shukla, First-principles study of penta-CN2 quantum dots for efficient Hydrogen Evolution Reaction, Int. J. Hyd. Energy, 63, 517 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924008401

15047 S Soumya, I.Hubert Joe, DFT based Experimental investigations on the spectroscopic properties, molecular structure, and biological activity of a glucocorticoid steroid, Prednisolone., J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024006306 (Multiwfn was not properly cited!)

15048 Khadija El Idrissi, Mohamed Abdoul-Hakim, Na'il Saleh, et al., A MEDT Study of the Mechanism and Selectivities of the non- Catalyzed and the Lewis Acid Catalyzed Diels-Alder Reaction between R-Carvone and Isoprene -Molecular Docking Analysis: Anti-HIV-1 Activity, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-4110574/v1

15049 Baojie Liu, Huali Zeng, Shuo Wang, et al., Efficient degradation of lignin by chlorine dioxide and preparation of high purity pulp fiber, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024018087

15050 P. Divya, V.S. Jeba Reeda, V. Bena Jothy, Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using DFT approach with experimental analysis, electronic, molecular docking scrutiny in-vitro assay and thermodynamic property analysis, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224006007

15051 Ogechi C. Ekoh, Rawlings A. Timothy, Fredrick C. Asogwa, Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies, Chem. Africa (2024) https://link.springer.com/article/10.1007/s42250-024-00908-3

15052 Bo Li, Shichen Lin, Fenglong Gu, Intramolecular boron-locking strategy induced the remarkable first hyperpolarizability, Phys. Chem. Chem. Phys.(2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d3cp06276g

15053 Ying Shi, Nan Jia, Ruili Shi, et al., Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory, J. Chem. Phys., 160, 114316 (2024) https://pubs.aip.org/aip/jcp/article/160/11/114316/3277922

15054 Xiaofang Li, Xiaofei Wang, Zhimin Wu, et al., Regulation for photophysical properties of thermally activated delayed fluorescence molecules with through-space charge transfer by substitution effect, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424001611

15055 Qing Li, Yunxiang Li, Qikun Pu, Exposure estimation and neurotoxicity inhibition of dioxins in sensitive populations near domestic waste incineration plant through adverse outcome pathway, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424006459

15056 Pan Zhang, Zhi-Xiang Yu, Dynamically or Kinetically Controlled? Computational Study of the Mechanisms of Electrophilic Aminoalkenylation of Heteroaromatics with Keteniminium Ions, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c02379

15057 Boning Yan, Ming Lei, Zefeng Tang, et al., Tandem Electrochemical Oxidation of Polycyclic Aromatic Amines Towards Carbazoles and Phenazine-based Aza-helicenes, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202400614

15058 Shunwei Chen, Li Li, Xinxin Chen, et al., Isomerization of Surface Functionalized SWCNTs and the Critical Influence on Photoluminescence: Static Calculations and Excited-State Dynamics Simulations, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d3cp05115c

15059 Jingrui He, Haibo Mei, Jorge Escorihuela, Jianlin Han, Electrochemical Multicomponent Cascade Radical Process Enabling Synthesis of Iodomethyl Spiropyrrolidinyl-Oxindoles, Chin. J. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202400127

15060 Jiuliang Yang, Zhiming Qian, Yi He, et al., Mlp4green: A Binary Classification Approach Specifically for Green Odor, Int. J. Mol. Sci., 25, 3515 (2024) https://doi.org/10.3390/ijms25063515 (Multiwfn was not properly cited!)

15061 Yuanju Li, Meishan Wang, Yanliang Zhao, et al., The molecular structure and spectroscopic properties of formaldoxime (CH2NOH), Phys. Scripta (2024) https://iopscience.iop.org/article/10.1088/1402-4896/ad3691/meta

15062 Imane Barhdadi, Nordin Ben Seddik, Ibrahim Allaoui, et al., Detailed study of safranin-O adsorption on sepiolite clay: kinetics, thermodynamics, isotherms and theoretical calculations for optimal water treatment efficiency, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024006513

15063 Jun Li, Suying Chu, Renting Li, et al., Study on separation of acetonitrile and methanol azeotropic system using tetraethylammonium chloride-based deep eutectic solvents, J. Ind. Eng. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S1226086X24002028

15064 Yingzi Lin, Ningning Sun, Qingyu Zhang, et al., Activation of sodium percarbonate by cysteine complexation of Fe(ii) for the degradation of acetaminophen in water, New. J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d3nj05902b/ (Multiwfn was not properly cited!)

15065 Juan Huang, Yu Yang, Taoting Li, et al., Synergistic Effect in the Ternary System of Citral Microemulsion Based on Self-Assembled Complex Surfactants, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.3c03641 (Multiwfn was not properly cited!)

15066 Ikram Jomaa, Fehmi Bardak, Noureddine Issaoui, et al., Synthesis of 2-amino-5-methylpyridinium tetrachloridocadmate(II) (C6H9N2)2[CdCl4]: Structure, DFT-calculated descriptors and molecular docking study, J. King Saud Univ.-Sci. (2024) https://www.sciencedirect.com/science/article/pii/S1018364724000909

15067 Stephen Babiyana, Vadivel Balachandran, Neelamegam Thirughanasambantham, et al., Spectroscopic characterizations, RDG and docking study of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H pyrozol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole, Zeitschrift für Physikalische Chemie (2024) https://www.degruyter.com/document/doi/10.1515/zpch-2024-0598/html

15068 Xiao Zhang, Fangfang Luo, Le Wang, et al., A sensitive PET “turn on” fluorescent probe for specific detection of 4-methoxy-thiophenol, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602400646X

15069 Hazem Abdelsalam, Mahmoud A.S. Sakr, Vasil A. Saroka, et al., Enhanced reactivity and selective adsorption: Unveiling the potential of metal-decorated graphene membranes for biosensing, Mater. Sci. Eng. B, 303, 117327 (2024) https://www.sciencedirect.com/science/article/pii/S0921510724001569

15070 Bo Jiang, He Wang, Yanli Guo, et al., Golgi apparatus proteome deciphering in living cells enabled by aggregation-induced emission luminogen-mediated photocatalytic proximity labeling (AIE-PhoPL), ResearchSquare (2024) https://www.researchsquare.com/article/rs-4010750/v1 (Multiwfn was not properly cited!)

15071 Suvam Saha, Faneesha Assanar, Asif Ahmad, et al., Synthesis, Structure, and Bonding of Group 8 Transition Metal Germyl Complexes, [Cp*M{κ2-Ge,S-GeCl2C7H4NS2}(PPh3)] (M = Ru or Os), Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.3c00495

15072 Fangfang Li, Jialing Lan, Xin Li, Lung Wa Chung, A Synergistic Bimetallic Ti/Co-Catalyzed Isomerization of Epoxides to Allylic Alcohols Enabled by Two-State Reactivity, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c00011

15073 Yangtao Shao, Rongrong Huang, Guanyu Jiang, et al., Unlocking Multicolor Emissions in the Crystalline State through Dimerization and Configurational Transformation of a Single Fluorophore, Chem. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.3c02993

15074 Yonas Belay, Alfred Muller, Fanikie S. Mokoena, et al., 1,2,3-triazole and chiral Schiff base hybrids as potential anticancer agents: DFT, molecular docking and ADME studies, Sci. Rep., 14, 6951 (2024) https://www.nature.com/articles/s41598-024-57689-5

15075 Kayla A. Croney, James McCarty, Exploring Product Release from Yeast Cytosine Deaminase with Metadynamics, J. Phys. Chem. B (2024)

15076 Wei Wang, Cheng-Dong Liu, Chang-Chun Fan, et al., Rational Design of 2D Metal Halide Perovskites with Low Congruent Melting Temperature and Large Melt-Processable Window, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c00768

15077 Nea Baus Topić, Nikola Bedeković, Leon Poljanić, et al., Evaluation of Concomitant Halogen and Pnictogen Bonds in Cocrystals of Imines Derived from 2-Nitrobenzaldehyde and 4-Haloaniline, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/full/10.1021/acs.cgd.4c00102

15078 Min Han, Kunze Du, Xicheng He, et al., Advancing green extraction of bioactive compounds using deep eutectic solvent-based ultrasound-assisted matrix solid-phase dispersion: Application to UHPLC-PAD analysis of alkaloids and organic acids in Coptidis rhizoma, Talanta (2024) https://www.sciencedirect.com/science/article/pii/S003991402400362X

15079 Chen Wang, Liyan Cai, Chunwen Pan, et al., Evidence for the formation of (NN)xMN(M=Os and Ru) (x=1-3) complexes, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024006537

15080 Zhengyu Tang, Bo Fan, Wei Tang, et al., Comprehensive understanding of co-producing fermentable sugar, furfural, and xylo-oligosaccharides through the pretreatment with CTAB-based deep eutectic solvent containing Brønsted and Lewis acid, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724021247

15081 Xin Jin, Guangrong Liu, Bangheng Jin, et al., Separation of indium and tin from ITO powders with short-chain dicarboxylic acid-ChCl deep eutectic solvents: Indium tin leaching and splitting mechanism, Proc. Safety Environ. Prot. (2024) https://www.sciencedirect.com/science/article/pii/S0957582024003033

15082 Nikolai V. Ulitin, Viktoriya I. Anisimova, Andrey A. Baldinov, et al., Acid-base properties and modeling by quantum chemistry of adhesion interactions at the interface of thermoplastic-aluminum systems, Int. J. Adhes. Adhes. (2024) https://www.sciencedirect.com/science/article/pii/S0143749624000745

15083 R. Suja, A. Rathika, V.S. Jeba Reeda, A. Arun Kumar, et al., Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate: a combined experimental and DFT approach, Mol. Phys. (2024) https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2331622

15084 Juan Wei, Junqing Shi, Runyan Ni, Dejian Huang, A novel group of N,N-diaryl-1,2-benzenediamine room temperature phosphors based on structural engineering, Dyes Pigments, 225, 112104 (2024) https://www.sciencedirect.com/science/article/pii/S0143720824001694

15085 Yi-Ru Chen, Xiu Wang, Yibao Li, et al., Modulating conjugated microporous polymers via molecular isomerism engineering for photoenhanced extraction of uranium from rare earth wastewater, Cell Rep. Sust. (2024) https://www.cell.com/cell-reports-sustainability/fulltext/S2949-7906(24)00070-3 (Multiwfn was not properly cited!)

15086 Han Huang, Ziwei Zhao, Pengcheng Li, et al., Optimizing electrolyte systems for stable and low-temperature zinc-ion batteries via efficient coordinator, J. Power Sources, 602, 234340 (2024) https://www.sciencedirect.com/science/article/pii/S037877532400291X (Multiwfn was not properly cited!)

15087 Zhiye Zhu, Xiaoqing Wei, Wanzhen Liang, A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDs, J. Comput. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27352

15088 Jingwen Zhang, Jian Hao, Wenyu Ye, et al., Microstructure-ionisation potential relationship analysis for understanding the molecular ionisation difference of natural esters during the impulse discharge via DFT calculation, High Voltage (2024) https://ietresearch.onlinelibrary.wiley.com/doi/10.1049/hve2.12428

15089 Zhonghua Mu, Dongni Liu, Wenzhi Zhang, et al., A Z-scheme heterojunction ZIF67/N, P-WO3 nanocomposite for photocatalytic degradation of levofloxacin, J. Solid State Chem., 334, 124660 (2024) https://www.sciencedirect.com/science/article/pii/S0022459624001142

15090 Daixuan Gong, Huanda Zheng, Pengfei Lv, et al., Towards environmental protection and safety coloration process in wool fibers: Role of disperse reactive dyes structure, Proc. Safety Environ. Prot. (2024) https://www.sciencedirect.com/science/article/pii/S0957582024003203 (Multiwfn was not properly cited!)

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15095 Thomas O. Magu, Terkumbur E. Gber, Rasaq A. Adams, et al., Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs): Outlook from Ab-initio calculations, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24000938 (Multiwfn was not properly cited!)

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15181 Zhirong Geng, Miaomiao Zhang, Binghuan Huang, et al., A novel nanoparticle fluorescent probe based on a water-soluble conjugated polymer for real-time monitoring of ATP fluctuation and configuration of the Golgi apparatus during the inhibition of glycolysis, Anal. Chim. Acta, 1304, 342572 (2024) https://www.sciencedirect.com/science/article/pii/S0003267024003738

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15205 Peter Solo, M. Arockia Doss, Synthesis, Crystal Structure, Spectral (IR, NMR), and Computational Analysis of 2,4-Dibromo-6-(1H-Phenanthro[9,10-d]Imidazol-2-yl)Phenol as Charge-Transport System, J. Chem. Cryst. (2024) https://link.springer.com/article/10.1007/s10870-024-01011-8

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15264 Wufan Ding, Hanchun Chen, Haodong Ji, Efficiently Predicting Reaction Rates and Revealing Reactive Sites with a Molecular Image-Vision Transformer and Fukui Function Validation, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c00711

15265 Zizhe Li, Qianqian Cui, Qingyue Li, et al., Preparation of Ultra-Sensitive Anti-Carbendazim Antibodies Based on New Haptens and Their Application in Lateral Flow Immunoassay, Sens. Actuat. B (2024) https://www.sciencedirect.com/science/article/pii/S0925400524004805 (Multiwfn was not properly cited!)

15266 Xuming Zhuang, Baoyan Liang, Chao Jiang, et al., Narrow Band Organic Emitter for Pure Green Solution-Processed Electroluminescent Devices with CIE Coordinate y of 0.77, Adv. Opt. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202400490

15267 Dinh Hieu Truong, Thi Le Anh Nguyen, Thi Chinh Ngo, Duy Quang Dao, SERS-Based Sensor Using Subnanometric Copper–Silver Mixed Clusters Ag(8–n)Cun (n = 0–8) for Pyridine: A DFT Study, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c08206

15268 Hong Liu, Ruibao Jia, Xiaodong Xin, et al., Degradation differences in N-ethylperfluorooctane sulfonamidoacetic acid by vacuum ultraviolet (VUV)/peroxydisulfate and VUV/sulfite: Kinetics, products, and mechanism, J. Water Proc. Eng., 61, 105237 (2024) https://www.sciencedirect.com/science/article/pii/S2214714424004690

15269 Xingqing Li, Zhuoran Kuang, Zicong Situ, et al., Intramolecular Through-Space Charge Transfer in Compact Cofacial Thermally Activated Delayed Fluorescence Emitters, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c01167

15270 Jing Sun, Jikuan Du, Xiaodong Yang, et al., Fluorene-carbazole-based hyperbranched polymers with linear red TADF chromophores for high-efficiency white and red electroluminescent devices, J. Alloys Comp., 990, 174474 (2024) https://www.sciencedirect.com/science/article/pii/S0925838824010612 (Multiwfn was not properly cited!)

15271 Jia-Hui Xin, Chang Liu, Jin-Bo Li, et al., Temperature-Modulated Interfacial Synthesis of Fully Aromatic Polyurea for Superior Solvent/Thermal-Resistant Separation, ACS Materials Lett., 6, 1897 (2024) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.4c00568

15272 Nimisha Kashyap, Monosh Rabha, Sumit Kumar Patra, et al., Cyclometalated Iridium(III) Polypyridine Complexes for Luminescent Detection of Chlorinated Solvents, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c01393 (Multiwfn was not properly cited!)

15273 Qiaolin Tang, Feng Zhu, Yanqi Li, et al., Demonstration of π–π Stacking at Interfaces: Synthesis of an Indole-Modified Monodisperse Silica Microsphere SiO2@IN, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c00504

15274 Zhipeng Wang, Shuang Li, Qi Li, et al., A Novel Cocrystal of Daidzein with Piperazine to Optimize the Solubility, Permeability and Bioavailability of Daidzein, Molecules, 29, 1710 (2024) https://doi.org/10.3390/molecules29081710

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15276 Wen-Hua Li, Nan Li, Haobing Zhang, Qiang Xu, Interfacial Self-Assembly of Oriented Semiconductor Monolayer for Chemiresistive Sensing, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c01361

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15278 Meiyu Zhang, Kang Kang, Lei Li, Chengliang Xiao, Reticular access to triptycene-based cationic metal–organic frameworks for protein-bound uremic toxins sorption, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624012267 (Multiwfn is used but not mentioned and cited!)

15279 Linjing Yu, Min Su, Study on viscosity mechanism of caffeine crystallization solutions, Particuology (2024) https://www.sciencedirect.com/science/article/pii/S167420012400052X

15280 Yanxia Xu, Jie Hao, Hongyu Ju, et al., Identifying π–π and π–Lone Pair Interactions in a Single-Molecule Junction, ACS Materials Lett., 6, 1961 (2024) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.4c00402 (Multiwfn was not properly cited!)

15281 Saeedreza Emamian, Majid Salami, Seyed Javad Hosseini, Shedding light on the strength, nature, and cooperativity/anti-cooperativity between intermolecular H…N hydrogen and Cl…C halogen bonds in the competitive binary and ternary complexes, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001427

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15283 Hong-Li An, Yuan Duan, Tian-Tian Chen, Lan-Qin Chai, Experimental and theoretical studies of trinuclear Cadmium(II) complex containing pyridine ring: Synthesis, crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024008408

15284 Na Hou, Yan Yan, Ting-Ting Liu, Design of High-Performance Inorganic–Organic Hybrid Nonlinear Optical Materials Using Superhalogen Al13 and Dianhydrides, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c00527

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15287 Wentao Wang, Siyu Qiu, Tianyi Zhang, et al., Quantum Chemistry Calculation-Aided Discovery of Potent Small-Molecule Mimics of Glutathione Peroxidases for the Treatment of Cisplatin-Induced Hearing Loss, Eur. J. Med. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0223523424002848

15288 Rodrigo Moreira da Silva, Jéssica Guastalli Barbieri, Valter Eduardo Murie, et al., Characterization of the fragmentation mechanisms in electrospray ionization tandem mass spectrometry of chloroquinoline derivatives with larvicidal activity against Aedes aegypti, Rapid Commun. Mass Spectrosc., 38, e9739 (2024) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/rcm.9739

15289 Olena Zhukovetska, Maksym Fizer, Ruslan Mariychuk, et al., Spectrophotometric and DFT study of Germanium(IV) interaction with 6,7-dihydroxy-2,4-diphenyl-1-benzopyran-1-ium bromide in solutions: Room-temperature cloud point extraction and its analytical application, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224007803

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15291 Thomas Gobbato, Marina Sicignano, Biagio Di Vizio, et al., Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework, ChemCatChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202301732

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15296 Wei Cao, Softeners doped with asphaltene dispersants acting in synergy with resins: Molecular mechanisms underlying asphalt rejuvenation, J. Mol. Liq., 401, 124733 (2024) https://www.sciencedirect.com/science/article/pii/S016773222400789X

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15300 Ruiya Wu, Ke Sun, Gaopeng Shi, et al., Construction of Weakly Hybridized Excited State Using Donor-π-Acceptor Structure and Applications: From Highly Efficient Pure-Blue Electro-Fluorescence to Visible-Light Polymerization, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202403501

15301 Cong Luo, Haoru Tang, Houfang Lu, et al., Construction of DBU-Based Poly(ionic liquid)s for the Conversion of CO2, Glycerol, and Propylene Oxide into Glycerol Carbonate, ChemCatChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202301648

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15304 Tanmoy Dutta, Atanu Maity, Abdul Ashik Khan, Narendra Nath Ghosh, Activity of pure flavonoid-based green silver nano particles against breast cancer: A combined experimental and computational investigation, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024008688

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15311 Anton V. Kuzmin, Bagrat A. Shainyan, Oxygen Electroreduction Reaction on Iron, Nitrogen-doped Nanocarbons: Structure – Reactivity Relationship, Mol. Catal., 560, 114123 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124003067

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15323 Wei Liu, Liliang Tian, Le Shi, Unraveling the Molecular Mechanism of H2O2 Production on Au–Pd Nanoalloy Surfaces, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c00545

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15398 Reza Ghiasi, Mohammad Nikbakht, Asma Amiri, Understanding the interactions between anticancer active molecules Cp2TiCl2 and Cp2VCl2 and E@Al12 (E = C, Si) clusters using density functional theory calculations, Inorg. Chem. Commun., 164, 112446 (2024) https://www.sciencedirect.com/science/article/pii/S1387700324004295

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15440 Ceyhun Kucuk, Sibel Celik, Senay Yurdakul, Ebru Coteli, An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5-chloro-1H-benzimidazole and its newly synthesized silver(I) complex, Appl. Organomet. Chem. (2024) https://onlinelibrary.wiley.com/doi/10.1002/aoc.7499

15441 Feilong Wang, Qiongrong Ou, Shuyu Zhang, Localized State-Induced Enhanced Emission in Perovskite Nanocrystals, Arxiv (2024) https://arxiv.org/pdf/2404.17905

15442 Zhipei Hu, Shiwei Lai, Yongqi Chen, et al., Mechanisms of efficient indoor formaldehyde removal via electro-Fenton: synergy in ·OH generation and utilization through a modified carbon cathode, Environ. Pollut. (2024) https://www.sciencedirect.com/science/article/pii/S0269749124008042 (Multiwfn was not properly cited!)

15443 Wei Zuo, Yuqing Mao, Wei Zhan, et al., Activating peroxymonosulfate with Fe-doped biochar for efficient removal of tetracycline: Dual action of reactive oxygen species and electron transfer, J. Environ. Manage., 359, 120979 (2024) https://www.sciencedirect.com/science/article/pii/S0301479724009654

15444 Jinxin Wang, Ruibing Lv, Siwei Song, et al., Simple Preparation of Heat-Resistant Energetic Materials Based on [5,6,5] Tricyclic Fused-Ring Skeletons and Evaluation of Their Energetic Performance, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00038

15445 Linyan Song, Genkuo Nie, Xiulei Chen, et al., Insight into the competitiveness of C–C coupling reactions of 5-hydroxymethylfurfural with lignocellulosic compounds in one pot, React. Kin. Mech. Catal. (2024) https://link.springer.com/article/10.1007/s11144-024-02622-0

15446 Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine, Struct. Chem. (2024) https://link.springer.com/article/10.1007/s11224-024-02326-0

15447 Jesús Castro, Valentina Ferraro, Marco Bortoluzzi, Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations, Crystals, 14, 422 (2024) https://doi.org/10.3390/cryst14050422

15448 Masoud Darvish Ganji, Hyunseok Ko, Saeed Jamehbozorgi, et al., Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp05457h/

15449 Shuang Guo, Shuo Liu, Chang Liu, et al., Biomimetic immobilization of α-glucosidase inspired by antibody-antigen specific recognition for catalytic preparation of 4-methylumbelliferone, Int. J. Biol. Macromol., 268, 131697 (2024) https://www.sciencedirect.com/science/article/pii/S0141813024025029

15450 Erkang Li, Yujie Zhen, Lu Chen, et al., Thermodynamic and quantum chemical investigation of MIBK as a liquid phase extraction solvent for separating pyridine compounds from water, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224009322

15451 Fulin Li, Xin Xie, Xingran Xu, Xiang Zou, Water-soluble biopolymers calcium polymalate derived from fermentation broth of Aureobasidium pullulans markedly alleviates osteoporosis and fatigue, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024028186

15452 Moulay Driss Mellaoui, Khalid Abbiche, Nivedita Acharjee, et al., Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001580

15453 Xianwu Jing, Li Zhou, Yong Ma, et al., Physical breakdown of CH4 hydrate under stress: a molecular dynamics simulation study, BMC Chem., 18, 86 (2024) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-024-01191-6

15454 Zhe‑Nan Liu, Lv‑Cheng Liu, Jin‑Peng Xue, et al., Ultrasensitive L-methionine functionalized AuNPs for colorimetric and UV–vis dual-mode parallel detection of As3+, Cd2+ and Hg2+, J. Nanopart. Res., 26, 84 (2024) https://link.springer.com/article/10.1007/s11051-024-05998-1

15455 B.J. Vaishnavi, K.M. Rajashekar Vaibhava, S. Sujith, M. Harsha, et al., The influence of catalyst structure on acidic strength of –SO3H groups for alkyl levulinate synthesis from biomass–derived feedstocks using sulfonic acid functionalized flexible MOF catalyst, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S138589472403211X

15456 Ting Wu, Xuemei Tang, Wei Zeng, et al., Potential powered EC-SERS for sensitive detection of acetamiprid, J. Food Eng., 378, 112109 (2024) https://www.sciencedirect.com/science/article/pii/S0260877424001754

15457 Chen Zhang, Zhenfeng Shang, Ruifang Li, Xiufang Xu, Density Functional Theory Study of the Mechanism of Ni-Catalyzed Carboxylation of Aryl C(sp2)–S Bonds with CO2: Computational Evidence for the Multifaceted Role of Additive Zn, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c00566

15458 Wei-Jia Chen, Hyun Wook Choi, Joseph Cavanagh, et al., Electronic Control of the Position of the Pb Atom on the Surface of B8 Borozene in the PbB8 Cluster, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c01282

15459 Jing Yan, Lihua Dong, Yiying Yang, Dongju Zhang, DFT Insight into a Strain-Release Mechanism in Bicyclo[1.1.0]butanes via Concerted Activation of Central and Lateral C–C Bonds with Rh(III) Catalysis, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c00800

15460 Xiaoxiao Kong, Chengyao Hou, Fan Li, et al., Conductivity and Breakdown Properties of Epoxy Resin for HVDC Bushing by Multifunctional Modifier, IEEE Transactions on Dielectrics and Electrical Insulation (2024) https://ieeexplore.ieee.org/abstract/document/10508996

15461 Qinghao Sun, Shaopeng Fu, Yichun Peng, et al., Isoindigo derivatives as some potential corrosion inhibitors for mild steel in hydrochloric acid solution: synthesis, experimental and theoretical studies, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024010007

15462 Peng Zhang, Jian-Hua Cao, Wei-Hua Liang, et al., In Situ Solid-State DETFPi-PDOL Electrolyte and Its Impact on the Interfaces and Performance of NCM811||Li Batteries, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c00375

15463 Yasheng Zhu, Xiuquan Ye, Yuxing Wu, et al., Design, Synthesis, and Biological Evaluation of Novel EGFR PROTACs Targeting C797S Mutation, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c00107
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15464 Arun K. Pal, Ayan Datta, First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy, J. Chem. Phys. 160, 164720 (2024) https://pubs.aip.org/aip/jcp/article/160/16/164720/3285614

15465 Peipei Wei, Kunyu Su, Yundong Xie, et al., Theoretical study on the effects of substituents and solvent polarity on the ESIPT properties and electronic spectra of 2-((E)-(naphthalene-3-ylimino)-methyl) phenol derivatives, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424002422

15466 Ranjith Balu, Ali Raza Ayub, Anthoniammal Panneerselvam, et al., Growth, experimental and theoretical investigation on the nonlinear optical, vibrational, and electronic properties of L-2-aminobutyric acid D-methionine crystal: a combined experimental and quantum chemical approach, J. Mater. Sci. (2024) https://link.springer.com/article/10.1007/s10854-024-12622-4 (Multiwfn was not properly cited!)

15467 Jing Cheng, Rixuan Wang, Yanyu Hu, et al., Fermentation-inspired macroporous and tough gelatin/sodium alginate hydrogel for accelerated infected wound healing, Int. J. Biol. Macromol., 268, 131905 (2024) https://www.sciencedirect.com/science/article/pii/d

15468 Hanwen Ge, Yuekun Bai, Rui Zhou, et al., Explicable Machine Learning for Predicting High-Efficiency Lignocellulose Pretreatment Solvents Based on Kamlet–Taft and Polarity Parameters, ACS Sustainable Chem. Eng. (2024) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c01563

15469 Jing Jiang, Shunping Shi, Xiaofeng Zhao, et al., Investigating the catalytic activity of Mgn (n = 4–8) clusters for the hydrogen evolution reaction using density functional theory, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27383

15470 Fangyu Ren, Xiaoxue Wu, Guoqing Liu, Yong Ding, Fluorescent response mechanism based on ESIPT and TICT of novel probe H2QJI: A TD-DFT investigation, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524005493

15471 Xu Zhao, Qingliang Wang, Yige Sun, et al., An eco-friendly porous hydrogel adsorbent based on dextran/phosphate/amino for efficient removal of Be(II) from aqueous solution, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024026564

15472 Hongmei Zhao, Jiawen Zhang, Yang Li, et al., Theoretical Study on the Reaction between Carcinogenic 2,5-Dichloro-1,4-benzoquinone and tert-Butyl Hydroperoxide: Self-Catalysis and Water Catalysis, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c00245

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15474 Yaoxian Hu, Hui Su, Zhaowu Zhu, et al., Mechanisms for the separation of Li+ and Mg2+ from salt lake brines using TBP and TOP systems, Desalination (2024) https://www.sciencedirect.com/science/article/pii/S0011916424004090

15475 Danman Guo, Wen Wang, Kaimin Zhang, et al., Visible-light-excited robust room-temperature phosphorescence of dimeric single-component luminophores in the amorphous state, Nat. Commun., 5, 3598 (2024) https://www.nature.com/articles/s41467-024-47937-7

15476 Zhaofeng Li, Yang Li, Yang Hong, et al., Effect of Si on the structure and oxidation behavior of Cr-Si coatings on Zry-4 under high temperature steam environment, J. Nucl. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0022311524002289

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15478 Ke Hu, Xiaoxiao He, PeiPei Jin, et al., Unravelling the Competition between Internal Conversion and Intersystem Crossing in Twisted molecule 9-Phenylacridine by Femtosecond Time-resolved Spectroscopy, ChemPhotoChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202400108

15479 Toshiro Takao, Shu Egawa, Takayuki Ochi, Takeshi Fukuyama, Synthesis of a 50-electron triangular ruthenium cluster containing a μ3-methylidyne ligand via the fragmentation of the Ru2 skeleton, J. Organomet. Chem., 1013, 123157 (2024) https://www.sciencedirect.com/science/article/pii/S0022328X24001529

15480 Ao Gao, Mingwei Wang, Yufu Deng, et al., Effects of oxygen family elements on electron-withdrawing nitryl-substituted 2-(2’-hydroxyphenyl)benzazole derivatives: a theoretical investigation, Mol. Phys. (2024) https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2346634

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15483 Huiwen Zheng, Hongzhang Jin, Yan Xu, Influence of Different Substituents on Photoelectric Properties of Biphenyl Imide Group Hole Transport Materials, Mater. Rep., 38, 22120082-8 (2024) http://www.mater-rep.com/CN/10.11896/cldb.22120082

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15493 Yaning Wang, Ruimin Xie, Jielin Xu, et al., Strong, Tough, and Heat-Resistant Isohexide-Based Copolycarbonates: An Ecologically Safe Alternative for Bisphenol-A Polycarbonate, ACS Sustainable Chem. Eng. (2024) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c01448

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15504 Xiyang Ge, Yiyan Yin, Xiaoni Wang, et al., Multienzyme-Like Polyoxometalate-Based Single-Atom Enzymes for Cancer-Specific Therapy Through Acid-Triggered Nontoxicity-to-Toxicity Transition, Small (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202401073

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15529 Marijana P. Kasalović, Sanja Jelača, Žiko Milanović, et al., Novel triphenyltin(iv) compounds with carboxylato N-functionalized 2-quinolones as promising potential anticancer drug candidates: in vitro and in vivo evaluation, Dalton Trans. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/dt/d4dt00182f/

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15531 Hong Tu, Yao Tang, Jiang Guo, et al., Enhancing Visible Light Catalytic Efficiency through Modulating Electron Cloud Density via Structure-Function Relationship, authorea.com (2024) https://d197for5662m48.cloudfront.net/documents/publicationstatus/205738/preprint_pdf/35e157317482b655280f84e379103abe.pdf

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15533 Hang Yu, Aiyou Hao, Pengyao Xing, Solvent-Mediated Chiral Self-Assembly of Nanosized π-Conjugated Polyhedral Oligomeric Silsesquioxane toward Full Spectrum Luminescence, Chem. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c00431

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15535 Ban Chen, Shuangshuang Liu, Xican Li, et al., Database-aided ultrahigh-performance liquid chromatography Q-Exactive-Orbitrap tandem mass spectrometry putatively identifies 16 unexpected compounds and three anticounterfeiting pharmacopoeia quality markers for Perillae Fructus, Rapid Commun. Mass Spectro. (2024) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/rcm.9762

15536 Wenbo Li, Xiao-Feng Wu, Yanying Zhao, Mechanistic Insights into the Palladium-Catalyzed Perfluoroalkylative Carbonylation of Unactivated Alkenes to β-Perfluoroalkyl Esters: A DFT Study, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c08287

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15556 Jingjing Yan, Huan Wang, Xin Zhang, Shujun Zhang, Synthesis and high-temperature energy storage performances of fluorinated polyimides, AIP Advances, 14, 055305 (2024) https://pubs.aip.org/aip/adv/article/14/5/055305/3288018

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15558 Naichuan Yu, Yixuan Wang, Hanfei Cao, et al., Fabrication and characterization of a novel multilayer heterojunction Si3N4-PbO2 nanocomposite electrode and its application on electrocatalysis degradation of sulfathiazole, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724033382

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15561 Mosab Kaseem, Ananda Repycha Safira, Arash Fattah-alhosseini, Enhanced Surface Properties of TiO2-Based Coatings via Stevia-Assisted Spark Suppression: Insights from Density Functional Theory Calculations, Inorganics, 12, 134 (2024) https://doi.org/10.3390/inorganics12050134 (Multiwfn was not properly cited!)

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15566 Janavi Rajput, Arijit Ghosh, Amit B. Pawar, Bhaskar Mondal, Deciphering the Origin of Regioselectivity in Ru(II)-Catalyzed C–H Annulation of N-Chlorobenzamides with 1,3-Diynes, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c00209

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15616 Weijie Chen, Dianwei Zhang, Hongwei Fu, et al., Restructuring Electrolyte Solvation by a Partially and Weakly Solvating Cosolvent toward High-Performance Potassium-Ion Batteries, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c02108

15617 Jiahui Zhang, Wenliang Zhang, Yue Wang, UV/H2O2 produced degradation of 2,4-D and 4-CPA, J. Cleaner Prod. (2024) https://www.sciencedirect.com/science/article/pii/S0959652624018882

15618 Sunita Muduli, Soumyajit Karmakar, Sabyashachi Mishra, Conformational Dynamics in Corynebacterium glutamicum Diaminopimelate Epimerase: Insights from Ligand Parameterization, Atomistic Simulation, and Markov State Modeling, J. Chem. Inf. Model. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.4c00480 (Multiwfn was not properly cited!)

15619 Peiqing Yang, Wenxin Wang, Yichen Hu, et al., Exploring high hydrostatic pressure effects on anthocyanin binding to serum albumin and food-derived transferrins, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624011944

15620 Luying Guo, Xing Guo, Huiquan Zuo, et al., The orthogonal α-meso-Linked bisBODIPY photosensitizers demonstrate effective two-photon fluorescence imaging and photodynamic therapy, ChemPhotoChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202400100

15621 Yuhao Chu, Rupeng Wang, Shengnan Li, et al., Biodegradation of Sulfonamide Antibiotics by Microalgae: Mechanistic Insights into Substituent-Induced Effects, ACS EST Water (2024) https://pubs.acs.org/doi/abs/10.1021/acsestwater.3c00761 (Multiwfn was not properly cited!)

15622 Xiaochen Sun, Xuan Gao, Chang Su, et al., Nanodiamond-Assisted High Performance Lithium and Sodium Ions Co-Storage, Energy Environ. Mater. 2024, 0, ey12749 (2024) https://doi.org/10.1002/eem2.12749

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15624 Hongyan Mu, Min Yang, Siqi Wang, et al., Concerning for the solvent-polarity-dependent conformational equilibrium and ESIPT mechanism in Pz3HC system: A novel insight, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S138614252400578X

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15628 Sadegh Kaviani, Dmitrii A. Tayurskii, Oleg V. Nedopekin, et al., Unveiling potential of thiophene-functionalized C3N3 nanosheet as an anode for Li-ion batteries: A DFT-D3 study, Inorg. Chem. Commun. (2024) https://www.sciencedirect.com/science/article/pii/S138770032400474X

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15630 Felipe Salas, Luis Sanhueza, Paulina Dreyse, Comparative Study of New A3 and A2B Aluminum Corroles by Absorption and Charge Transport Properties, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202303924

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15635 Peter Solo, M. Arockia doss, Synthesis, Crystal Structure, Hirshfeld Surface and Computational Analysis of Bis-[2-(3,4-dihydroxyphenyl)-4,5-diphenyl-1H-imidazol-3-ium] Oxalate Ethanol Solvate, J. Chem. Cryst. (2024) https://link.springer.com/article/10.1007/s10870-024-01016-3

15636 Saurav Kumar, Modhurima Bhuiya, Deepak Kumar Palai, Neha Agnihotri, Computational Studies on the Nitrogen-Doped Graphene Quantum Dots as Potential Sensor for Hazardous Gases, J. Elect. Mater. (2024) https://link.springer.com/article/10.1007/s11664-024-11122-9

15637 Mehreen Ashiq, Muhammad Nauman Zahid, Yumna Malik, et al., Synergistic Potential of Zidovudine Drug Encapsulating in g-C3N4 Nanosheet: A Quantum Mechanical Investigation for Enhanced HIV/AIDS Therapy, BioNanoSci. (2024) https://link.springer.com/article/10.1007/s12668-024-01387-z

15638 Yu Zhang, Weizhou Wang, Chalcogen-Bond-Assisted Formation ofthe N→C Dative Bonds in the Complexes between Chalcogenadiazoles/Chalcogenatriazoles and Fullerene C60, Preprint (2024) https://doi.org/10.20944/preprints202405.0282.v1

15639 Jie Zhang, Han Zhang, Xu Zhang, et al., Evaluation of the thermal hazard and pyrolysis mechanism of 1-allyl-3-methylimidazole nitrate and 1-propyl-3-methylimidazole nitrate via thermal analysis and DFT calculation: Effect of structural characteristics, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224009954 (Multiwfn was not properly cited!)

15640 Bing Zhang, Jianpeng Li, Xiaoping Wang, et al., Enhanced mitigation of membrane fouling and degradation of perfluorooctanoic acid in the treatment of natural surface water through the application of dielectric barrier discharge/sulfite, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724033813

15641 Chechia Hu, Lee-Lee Chang, Yu-Hsuan Lin, et al., Fluorine-Doped g-C3N5 Quantum Dots for Detection of Heavy Metal Ions, Surf. Interf. (2024) https://www.sciencedirect.com/science/article/pii/S2468023024005765

15642 Ana Joyce De Morais Bento, Francisco Wagner de Queiroz Almeida-Neto, Emmanuel Silva Marinho, et al., Quantum-chemical calculation, antibiotic potentiating activity, evaluation of efflux pump inhibition against S. aureus multi-resistant strains and molecular docking of the drugs isoniazid and hydralazine, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024009943

15643 Shiwei Yu, Houliang Sun, Zaka Ullah, et al., Photo-Assisted Bifunctional Cathodes with Lower Energy Gap and Broadened Light Absorbing Region for Lithium-Ion Batteries – Extended Conjugation Through Customization, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202403295

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15645 Xiao-Ting Zhao, Wen-Dian Li, Fei-Yan Tao, Na Wang, Cysteine Catalyzed Pictet-Spengler Reaction: a Convenient and Mild Method for Synthesis of Spiroindolones, Catal. Lett. (2024) https://link.springer.com/article/10.1007/s10562-024-04698-8

15646 William Desnoo, Wang-Yeuk Kong, Dean Tantillo, Allyl-Allyl Coupling Promoted by Catalyst Systems with two Palladium Atoms – A Plethora of Potentially Pericyclic Processes, Angew. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202406095

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15649 Huiyu Jiang, Run Lu, Xin Xiao, et al., Sustainable and efficient scouring/bleaching strategy for cotton fabric using sucrose octaacetate/peroxide activated system: Mechanistic insights, performance optimizations, and environmental benefits, J. Cleaner Prod. (2024) https://www.sciencedirect.com/science/article/pii/S0959652624019590 (Multiwfn was not properly cited!)

15650 Jing Zhang, Shihang Qin, Youjie Xu, et al., Impact of surfactant groups on the corrosion inhibition properties of superhydrophobic membranes on X80 steel, Corr. Eng. Sci. Technol. (2024) https://journals.sagepub.com/doi/abs/10.1177/1478422X241252509 (Multiwfn was not properly cited!)

15651 Tom L. Petrick, Alexandra Grünwald, Doris E. Braun, Flavone Cocrystals: A Comprehensive Approach Integrating Experimental and Virtual Methods, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/full/10.1021/acs.cgd.4c00293 (Multiwfn was not properly cited!)

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15653 Liwen Wang, Zhihao Zhao, Saidi Wang, et al., Unveiling the hydroesterification of 1,3-butadiene with carbonyl cobalt ionic liquids: Facilitation of cationic protonic hydrogen for active species formation, J. Catal. (2024) https://www.sciencedirect.com/science/article/pii/S0021951724002380

15654 Xiangxing Meng, Rui Liu, Jiao Xie, et al., Valuation of the significant hypoglycemic activity of black currant anthocyanin extract by both starch structure transformation and glycosidase activity inhibition, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024029179

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15657 Yang Wu, Chenghao Ye, Fangtian Liu, et al., Highly Efficient, Recyclable Microplastic Adsorption Enabled by Chitin Hydrogen Bond Network Rearrangement, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202311075 (Multiwfn was not properly cited!)

15658 Modhurima Bhuiya, Saurav Kumar, Aman Kumar, Neha Agnihotri, Nitrogen-Doped Graphene Quantum Dots for Efficient Detection of Toxic Gas, J. Elect. Mater. (2024) https://link.springer.com/article/10.1007/s11664-024-11123-8

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15662 Dhrubajyoti Majumdar, Bouzid Gassoumi, Arka Dey, et al., Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(II)-Salen complex: a DFT investigations, RSC Adv., 14, 14992 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra01846j

15663 Hao Lin, Zhang Yan, Yucan Liu, et al., Degradation of quinolone antibiotics by freeze activated periodate: effect of the number of fluorine substituents and DFT calculations, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011102

15664 Du Chen, Hanchang Hu, Qiangqiang Zhao, et al., Synthesis and dyeing performance of novel heterocyclic azo disperse dyes for polylactic acid fiber, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824002638

15665 Asifa Rani, Fatiqa Zafar, Riaz Hussain, et al., Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001762

15666 P. Divya, V.S. Jeba Reeda, S. Selvaraj, Bena Jothy, et al., Theoretical spectroscopic electronic elucidation with polar and non-polar solvents (IEFPCM model), molecular docking and molecular dynamic studies on bendiocarb -antiallergic drug agent, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224009516

15667 Alex-Adrian Farcas, Attila Bende, Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP00432A

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15669 Dandan Yang, Chao Xie, Yulian Li, et al., Enhanced tetracycline degradation through nonradical processes by modulating the exposure of active sites on the iron nanoconfined catalysts, Sep. Purif. Technol., 349, 127878 (2024) https://www.sciencedirect.com/science/article/pii/S1383586624016174

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15671 Mousa Soleymani, Mahdieh Chegeni, Negin Daei, Reza Khazaeinejad, A molecular electron density theory study on the [3 + 2] cycloaddition reaction of a 2,4-dienone and a nitrone: regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism, Monatshefte für Chemie - Chemical Monthly (2024) https://link.springer.com/article/10.1007/s00706-024-03208-1

15672 Sunny Goon, Chinky Shiu Chen Liu, Uddipta Ghosh Dastidar, et al., Exploring the Structural Attributes of Yoda1 for the Development of New-Generation Piezo1 Agonist Yaddle1 as a Vaccine Adjuvant Targeting Optimal T Cell Activation, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c00322

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15674 Nana Liu, Xiaotong Liu, Yurun Liang, et al., Impact of the terminal fluorination of bisthienylethene-based liquid crystals on the self-assembly and mechanochromic behaviors, Sens. Actuat. A, 373, 115452 (2024) https://www.sciencedirect.com/science/article/pii/S0924424724004461

15675 Tao Wang, Lin Deng, Chaoqun Tan, et al., Reaction mechanisms of chlorinated disinfection byproducts formed from nitrophenol compounds with different structures during chlor(am)ination and UV/post-chlor(am)ination, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424011233

15676 Chaoyang Wang, Xinlei Li, Tingting Liu, et al., Dissolution behavior and thermodynamic study of N-ethyl-2,2-diisopropylbutylamide in fourteen mono solvents by experiments and molecular simulation, Therochim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0040603124001011

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15678 Alimet Sema Özen, Zehra Akdeniz, Combined DFT and ionic model computational study of the effect of alkali metal cations on the structure, bonding and properties of molten cryolites, M3AlF6 (M = li, Na, K, Rb, and Cs), Phys. Chem. Liq. (2024) https://www.tandfonline.com/doi/abs/10.1080/00319104.2024.2349777

15679 Chenchao Hu, Jie Yin, Suhang Xun, et al., Constructing interface chemical coupling S-scheme heterojunction MoO3-x@PPy for enhancing photocatalytic oxidative desulfurization performance: Adjusting LSPR effect via oxygen vacancy engineering, Appl. Catal. B (2024) https://www.sciencedirect.com/science/article/pii/S0926337324004697

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15681 Hao Lin, Zhang Yan, Yucan Liu, et al., Degradation of quinolone antibiotics by freeze activated periodate: effect of the number of fluorine substituents and DFT calculations, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011102

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15683 Shuanglin Qu, Jinxia Li, Weichi Chen, DFT Study of Rhodium-Catalyzed Transformation of Silacyclobutane with Alkyne or H2O: Si−Cl Bond Reductive Elimination vs Alkyne Insertion, Org. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qo/d4qo00440j/

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15687 Abd Errahmane Zemouri, Embarek Bentouhami, Hassina Zaghouane-Boudiaf, et al., Efficient Wastewater Decontamination Using Magnetic Bentonite-Alginate Beads: A Comprehensive Study of Adsorption Dynamics, Regeneration, and Molecular Interactions, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011308

15688 Zhigui He, Qiao Chen, Xinmei Duan, et al., Reactive Oxygen Species-Responsive Nano-platform with Dual-Targeting and Fluorescent Lipid-Specific Imaging Capabilities for the management of Atherosclerotic Plaques, Acta Biomat. (2024) https://www.sciencedirect.com/science/article/pii/S174270612400254X

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15693 Suphal Sen, Ankita Sinha, Suparna Banerjee, et al., Noncovalent and Covalent O–H···O Interactions in PPh3O Cocrystals: A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02658

15694 Aneesh Kumar R., Jamelah S. Al-Otaibi, Y.Sheena Mary, et al., Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001671

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15696 Danqing Zheng, Jiehan Duan, Yanlin Wu, Wenbo Dong, Polystyrene microplastics facilitated the photoconversion of losartan potassium: The pivotal role of aging and reactive oxygen species, Proc. Safety Environ. Prot. (2024) https://www.sciencedirect.com/science/article/pii/S0957582024005330

15697 Jie Guo, Hang Yin, Chunyue Yu, Ying Shi, Deciphering the Luminescence Mechanism: Investigating ESIPT-Attributed HPI2C Molecule with Coupled Thermally activated delayed Fluorescence and Phosphorescence properties, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824002778

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15703 Yi Zheng, Yunuo Dai, Yawen Hong, et al., Alkyl chain length affecting the structure and interactions of choline-based amino acid ionic liquids: Insights from a computational study, J. Mol. Liq., 404, 124972 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224010286

15704 Usama Saeed, R. Bousbih, Ahmed Mahal, Hasan Majdi, et al., Engineering of Asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi-4F Derivatives to Enhance Photovoltaic Properties: A DFT study, J. Phys. Chem. Solids (2024) https://www.sciencedirect.com/science/article/pii/S0022369724002294 (Multiwfn was not properly cited!)

15705 Sidra Manzoor, Saima Noreen, Muhammad Zahid, Muhammad Yaseen, An end-capped acceptor modification of anthracene-based hole transport materials to study optoelectronic properties for high-performance perovskite solar cells, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024010937 (Multiwfn was not properly cited!)

15706 Hua-wu Pei, Cheng-peng Guan, Hao-liang Chen, et al., Recovery and DFT investigation of Zr(IV) from U–Zr aqueous solutions by bisdiglycolamide ligand, J. Radioanal. Nucl. Chem. (2024) https://link.springer.com/article/10.1007/s10967-024-09523-5

15707 Neha Kumari, Archana Akaram Yadav, Sandeep Ashok Sankpal, et al., Synthesis, crystal structure, quantum chemical computation and molecular docking analysis of 1-(4(tert-butyl)-4-methoxy-[1,1-biphenyl]-4-yl) ethenone, J. Iran. Chem. Soc. (2024) https://link.springer.com/article/10.1007/s13738-024-03032-8

15708 Bo Dong, Xiaoti Wang, Yajing Zhang, et al., Molecular dynamics study on roles of surface mixed hydrate in the CH4/CO2 replacement mechanisms, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224010407

15709 Naichuan Yu, Yixuan Wang, Hanfei Cao, et al., Fabrication of immobilized lipases from Candida rugosa on hierarchical mesoporous silica for enzymatic enrichment of ω-3 polyunsaturated fatty acids by selective hydrolysis, Food Chem. X (2024) https://www.sciencedirect.com/science/article/pii/S2590157524003213

15710 Kalpana Devi P, Aiswarya T, K.K.Singh, DFT Research on Glucose Adsorption and Detection Using Edge-Passivated Graphene, Proceedings of the 9th World Congress on Recent Advances in Nanotechnology (RAN 2024) https://avestia.com/RAN2024_Proceedings/files/paper/ICNNFC/ICNNFC_151.pdf

15711 Xinyu Dong, Quyang Liu, Soo Wah Gan, et al., A Hierarchical Hydrogel Impregnation Strategy Enables Brittle-Failure-Free 3D-Printed Bioceramic Scaffolds, Small (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202401060

15712 Singaravel Nathiya, Enhancing Fast RISC in Hot-Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights, Adv. Theory Simulat. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202400197

15713 Peng Li, Zhi-Qiao Zhou, Li-Hao Liu, et al., Latent fingerprint visualization with the novel white fluorescent fingerprint powders, Dyes Pigments, 228, 112214 (2024) https://www.sciencedirect.com/science/article/pii/S0143720824002791

15714 Xue-Ru Wu, Shu-Qi Wu, Zhi-Kun Liu, et al., Integrating spin-dependent emission and dielectric switching in FeII catenated metal-organic frameworks, Nat. Commun., 15, 3961 (2024) https://www.nature.com/articles/s41467-024-48425-8

15715 Jiayue Huang, Lunjun Qu, Liang Gao, et al., Multicolor Room-Temperature Phosphorescence Achieved by Intrinsic Polymers Containing Solely One Phosphor Unit, Macromolecules (2024) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c00021

15716 Arulraj Ramalingam, Thangamani Arumugam, Abir Sagaama, et al., Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent: Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction investigations by the DFT method, Mater. Chem. Phys. (2024) https://www.sciencedirect.com/science/article/pii/S0254058424005728

15717 Yongkang Zuo, Hongjun Yang, Yiye Song, et al., Full-Color-Tunable and pH-Responsive Ultralong Afterglow Based on a Single Polymeric Phosphor with Triple-Mode Delayed Emission, Macromolecules (2024) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c00671

15718 Ang Li, Biying Zhuang, Hui Gong, et al., Full-Color Electrochromics with Donor-Gradient Architectures for Chameleon-Like Adaptive Camouflage, Adv. Opt. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202400599

15719 Krishan Kumar, Dipanshu Sharma, Diksha Thakur, et al., Exploring Acceptor-Functionalized Perylenes as Hole Transport Materials for Solution Process Organic Light-Emitting Diodes, ACS Appl. Electron. Mater. (2024) https://pubs.acs.org/doi/full/10.1021/acsaelm.4c00469

15720 Bo Wei, Ruifeng Zhang, Patrick H.-L. Sit, et al., Formation and Oxidation of Imidazole in Tropospheric Aqueous-Phase Chemistry: A Computational Study, ACS EST Air (2024) https://pubs.acs.org/doi/full/10.1021/acsestair.3c00097

15721 Yuewen Yu, Honglin Wang, Zeyan Zhuang, et al., Self-Adaptive Photodynamic-to-Photothermal Switch for Smart Antitumor Photoimmunotherapy, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c01600

15722 Tian Lu, Theoretical Prediction and Comprehensive Characterization of an all-Nitrogenatomic Ring, Cyclo[18]Nitrogen (N18), ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400377

15723 Ghulam Mujtaba Mari, Weilin Wu, M. Farooque Hassan, et al., Hapten design, monoclonal antibody preparation and immunoassay development for direct detection of the toxic metabolite of nitrovin without derivatization from fish, Food Biosci. (2024) https://www.sciencedirect.com/science/article/pii/S2212429224007399 (Multiwfn was not properly cited!)

15724 Lihua Li, Yinghu Ma, Weizhi, et al., β-Ketoenamine-based Covalent Organic Framework for Detection and Removal of p-Phenylenediamine, Micropor. Mesopor. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S1387181124001847

15725 Irsa Anjum, Muhammad Hanan, Umair, et al., Designing of Phenothiazine Dioxide Based Donor Molecules with Improved Photovoltaic Parameters for Efficient Perovskite Solar Cells, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024011256 (Multiwfn was not properly cited!)

15726 Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Charly Tedjeuguim, et al., Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal, J. Chem. (2024) https://www.hindawi.com/journals/jchem/2024/9307714/

15727 Fujie Zhang, Yu Liang, Dong-Hui Liu, et al., Experiment and Computational Study on Pd-Catalyzed MIA-Directed Ortho-C-H Alkynlation of Phenylalanine, Asian J. Org. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202400159

15728 Mengxue Li, Hui Wang, Shunlin Li, et al., Enhanced Pulse Electrocatalytic Reductive-Oxidative Degradation of Chlorinated Organic Pollutants Based on a Synergistic Effect from Pd Single Atoms and FeCo2O4 Nanowire, Appl. Catal. B (2024) https://www.sciencedirect.com/science/article/pii/S0926337324005034 (Multiwfn was not properly cited!)

15729 Yuxuan Yang, Zeyu Xu, Yue Zhang, et al., Physicochemical and electrochemical properties of several readily available anthraquinone aqueous electrolytes, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224010274

15730 Xue-Lian Li, Qing-Hui Guo, Jia-Han Wu, et al., Effect of terminal donors on the structures and photophysical properties of D–A-π-D small fluorophores, J. Iran. Chem. Soc. (2024) https://link.springer.com/article/10.1007/s13738-024-03035-5

15731 Yijin He, Cong Xu, Wenxuan Li, et al., Achieving Enhanced Dielectric and Energy Storage Performance in Poly(vinyl chloride–glycidyl methacrylate) through Tuning Interchain Interactions, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c05096

15732 Lixia Guo, Yafei Tian, Liang Zhou, et al., Tailored Phototherapy Agent by Infection Site in Situ Activated against Methicillin-Resistant S. aureus, Adv. Healthcare Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adhm.202400593 (Multiwfn was not properly cited!)

15733 Hong-Xue Cai, Chen Wang, Wen-Xiu Zheng, et al., Performance-enhanced cellulose ternary composite in removing toxic lead ion pollutants: atom-level interfacial structures and pseudo-dynamic trapping process, Surf. Interf. (2024) https://www.sciencedirect.com/science/article/pii/S2468023024006230

15734 Rafael Alcalde, Nuria Aguilar, María A. Escobedo-Monge, et al., On the properties of water in betaine – Based Deep eutectic solvents, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224009279

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15736 Design, Synthesis, and Antimicrobial Evaluation of Novel Sulfonamide Modified with Azoles, Curr. Org. Chem., 28, 558 (2024) https://www.ingentaconnect.com/content/ben/coc/2024/00000028/00000007/art00006

15737 Shahana Zainab, Adnan Ashraf, Waseeq Ahmad Siddiqui, et al., Piroxicam analogue metal complexes: Synthesis, crystal structures, molecular modeling and biological studies, Appl. Organomet. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.7481

15738 Zhonghao Li, Zhou Feng, Hongwei Jin, et al., Absorption characteristics and molecular mechanism of a low viscosity iron-based ionic liquid for removing H2S, J. Environ. Chem. Eng., 12, 113030 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011606

15739 Jayanth Jawahar Bhargiri, Sheryl Cherian Parakkal, Riya Datta, et al., Computational study of charge transfer iso-surface in first three excited states, electron-hole transition effects, chemical nature and bond order analysis investigations of chrysogine, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001889

15740 Zhiren Zhao, Zhongtian Dong, Fenghe Wang, et al., Innovative strategy of turning waste into treasure: high-efficiency adsorption of heavy metals pollutants by modified amorphous calcium phosphate prepared with phosphogypsum waste, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011242 (Multiwfn was not properly cited!)

15741 Riya Singh, Kamakshi Sharma, S. Begam Elavarasi & Mridula Guin, et al., Exploring the impact of tailored π-linkers on perovskite solar cell efficiency: a computational study in triphenylamine-based hole transport material design, Opt. Quantum Elect., 56, 1002 (2024) https://link.springer.com/article/10.1007/s11082-024-06902-w

15742 Chao Yang, Linxiao Hou, Hafiz M. Adeel Sharif, et al., Tailored anthraquinone-based covalent organic frameworks boosted atrazine degradation through peroxymonosulfate activation driven by visible light, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624016800 (Multiwfn was not properly cited!)

15743 Zhiyong Li, Zhuo Li, Rui Yu, Xin Guo, Dual-salt poly(tetrahydrofuran) electrolyte enables quasi-solid-state lithium metal batteries to operate at −30 °C, J. Energy Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2095495624003395 (Multiwfn was not properly cited!)

15744 Xiaofang Shen, Yijun Gao, Xian Yuan, et al., Activation of peroxymonosulfate and peroxydisulfate by nitrogen-doped carbon nanotubes for effective degradation of neonicotinoid insecticides, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011825 (Multiwfn was not properly cited!)

15745 Muhammad Durair Sajjad Haider, Riaz Hussain, Noureen Kanwal, et al., Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells: A DFT approach, J. Phys. Chem. Solids (2024) https://www.sciencedirect.com/science/article/pii/S0022369724002361 (Multiwfn was not properly cited!)

15746 Jingyang Zhang, Wang-Yeuk Kong, Wentao Guo, et al., Combined Computational and Experimental Study Reveals Complex Mechanistic Landscape of Brønsted Acid-Catalyzed Silane-Dependent P═O Reduction, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c02042

15747 Muthuramalingam Prakash, K. Rudharachari Maiyelvaganan, Nallasivam Giri Lakshman, et al., Microhydration of small protonated polyaromatic hydrocarbons: a first principles study, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp06000d/

15748 Keer Zhang , Xinyu Qi , Ningxin Feng, et al., Antioxidant capacity of xylooligosaccharides generated from beechwood xylan by recombinant family GH10 Aspergillus niger xylanase A and insights into the enzyme's competitive inhibition by riceXIP, Enzyme Microbial Technol., 179, 110456 (2024) https://www.sciencedirect.com/science/article/pii/S0141022924000632

15749 Mei Xue, Yunlu Li, Pengcheng Zhang, Chunlin He, Computational insight into the reactivity of FOX-7 and its bridge-ring energetic derivatives from Diels-Alder reactions, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj01262c/

15750 Arsalan basharat, waqar ali zahid, Raheela Sharafat, et al., Exploration of Photovoltaic Behavior of Bithiophene-functionalized Dispiro-oxepine based Hole-transporting Materials for Efficient Perovskite Solar Cells, Phys. Scripta (2024) https://iopscience.iop.org/article/10.1088/1402-4896/ad4a9a/meta (Multiwfn was not properly cited!)

15751 Meiheng Lv, Yuhang Zhang, Tingting Wang, et al., The impact of electronic effect on the dissociation mechanism of oxadiazole-based regioisomeric energetic materials, Mater. Today Commun., 39, 109207 (2024) https://www.sciencedirect.com/science/article/pii/S2352492824011887

15752 Farshad Shiri, Zhenyang Lin, Cyclization Reactions of 1,5-Diynes: Mechanisms and the Role of the Central Linker, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c01533

15753 Nirmala Niharika Bhuyan, Shyam Shankar S., Subhra Jyoti Panda, et al., An Asymmetric Coumarin-Anthracene Conjugate as Efficient Fullerene-Free Acceptor for Organic Solar Cells, Angew. Chem., Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202406272

15754 Fupeng Li, Jiaqi Li, Hukang Guo, et al., Microporous cardo-pendant polyamide nanofilms for enhanced organic solvent nanofiltration, J. Membrane Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0376738824004733

15755 Yanxiang Liu, Yuanlin Li, Yu-Ting Xu, et al., Boosting intimate contact and charge transfer between Carotenoid dye and Ti3C2Tx MXene for photocatalytic hydrogen production, J. Alloys Comp. (2024) https://www.sciencedirect.com/science/article/pii/S0925838824013859

15756 Soham Chatterjee, Catalytic Behaviour of Ti Doping on Mgn Clusters and MgO Supported TiMgn Systems for Hydrogen Storage: A Density Functional Theory Investigation, PhD dissertation of BIRLA INSTITUTE OF TECHNOLOGY & SCIENCE PILANI PILANI (2024) http://dspace.bits-pilani.ac.in:8080/xmlui/bitstream/handle/123456789/14917/TH_Soham_Chatterjee.pdf?sequence=1&isAllowed=y

15757 Yu Wu, Xu Song, Fengyuan jin, et al., A novel additive promoting lignocellulose alkali pretreatment for its “two birds with one stone” role, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724037070

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15759 Ke Chen, Xianwu Jing, Huali Zhang, et al., Content loaded within last 14 days Unveiling the Behavior of Perfluoro (2-Ethoxyethane) Sulfonic Acid Potassium (PESK) in Water/Gas System: Molecular Dynamics Simulation, Sci. Adv. Mater., 16, 879 (2024) https://www.ingentaconnect.com/contentone/asp/sam/2024/00000016/00000008/art00005

15760 Jin-Rui Zhang, Jie Yin, Jing He, et al., Design of Dual-Functional Protic Porous Ionic Liquids for Boosting Selective Extractive Desulfurization, Petroleum Sci. (2024) https://www.sciencedirect.com/science/article/pii/S1995822624001183

15761 Pratyashee Barukial1, Benzir Ahmed, Basanta Singha, et al., Some Co(II)-Schiff base complexes as promising anticancer agents: A DFT and molecular docking study, Ind. J. Biochem. Biophys., 61, 354 (2024) https://or.niscpr.res.in/index.php/IJBB/article/view/8609

15762 Xucong Zhou, Xin Wang, Xixi Cui, et al., Theoretical Insights into the Effect of Different Numbers of Thiophene Groups on Hydrogen Bond Interaction and Excited-State Intramolecular Proton-Transfer Process for Flavonoid Derivatives, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02029

15763 Mengqi Zhu, Daoyuan Han, Chuyi Cai, et al., Two-dimensional MXene/MOFs heterojunction nanosheets as confinement hosts for dendrite-free lithium metal anodes, Carbon, 227, 119248 (2024) https://www.sciencedirect.com/science/article/pii/S0008622324004676

15764 Jonas E. S. Mikkelsen, Frank Jensen, Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c01890

15765 Yikelamu Jilili, Fei Li, Yumiao Ma, Weijun Zhen, Analysis of the degradation and crystallization behavior during the thermal degradation of poly(lactic acid)/modified hectorite nanocomposites films by simultaneous rheology and FTIR technology, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024032082

15766 Ibrahim H. Eissa, Hazem Elkady, Walid E. Elgammal, et al., Integrated In silico and In vitro Discovery of A New Anticancer Thiadiazole Analog Targeting VEGFR-2, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024011608 (Multiwfn was not properly cited!)

15767 Gopalan Rajaraman, Chandrasekhar Nettem, How Do Quantum Chemical Descriptors Shape the Hydrogen Atom Abstraction Reactivity in Cupric-superoxo Species? A Combined DFT and Machine Learning Perspective, Inorg. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qi/d4qi00701h/

15768 Manpreet Singh, Gurbir Singh, Harmandeep Kaur, et al., Self-assembly of Choline based Surface Active Ionic Liquids and Concentration dependent Enhancement in Enzymatic Activity of Cellulase in Aqueous Medium, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01236d/

15769 Hemjot Kaur, Neetu Goel, Photoinduced Charge Transport Dynamics under the Influence of an Electric Field on Dye-Sensitized Solar Cells with a D−π–A Structure, ACS Appl. Electron. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaelm.4c00678

15770 Zihang Zhang, Lulu Dai, Kaiyu Yang, et al., Molecular insight on the binding of halogenated organic phosphate esters to human serum albumin and its effect on cytotoxicity of halogenated organic phosphate esters, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S014181302403188X

15771 Reza Ghiasi, Vahid Daneshdoost, Rose Tale, Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters, Int. J. Nano Dimens. (2024) https://oiccpress.com/international-journal-of-nano-dimension/article/exploring-of-structural-electronic-and-optical-properties-of-transition-metal-doped-c20-clusters/

15772 Yujin Zhang, Ziran Chen, Bo Li, et al., Nitrogen and oxygen substituted benzophenanthrene units α-cyanodiphenylene research on probe performance for nitroaromatic explosives, J. At. Mol. Phys., 42, 051005 (2025) https://link.cnki.net/urlid/51.1199.o4.20240415.2128.005

15773 Junyu Ren, Yingxiang Ye, Yin Zhang, et al., Metal-macrocyclic framework featuring adaptive cavity for precise palladium recognition, Chem (2024) https://www.cell.com/chem/abstract/S2451-9294(24)00180-3

15774 Xingzhu Tang, Yajie Zhang, Lei Wang, et al., Excited-state antioxidant capacity of Flavonoids based on solvent effect: A TD-DFT study, J. Mol. Liq., 404, 124973 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224010298

15775 Qiong Wu, Jing Wu, Jian Wang, et al., Cocrystal Phase Diagrams for Systems Formed by Succinic Acid, Fumaric Acid, and Benzoic Acid in Ethanol with Tebuconazole, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00116 (Multiwfn was not properly cited!)

15776 Chenting Yan, Kota Koshino, Lizhao Zhu, Rei Kinjo, Aluminium(I) anion-supported zero-valent palladium complexes, Nat. Synth. (2024) https://www.nature.com/articles/s44160-024-00537-1

15777 Ping-yao Gan, Xiao Huang, Fengwei Gao, Hongliang Xu, External Electric Field Driven Electronic Structures: Tunable Nonlinear Optical Properties in Helical Bilayer Nanographenes, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d3nj04880b

15778 Petr Vanura, David Sýkora, Tereza Uhlíkov, Reaction of Tl+ with corannulene: Experimental and theoretical study, Inorg. Chim. Acta, 569, 122138 (2024) https://www.sciencedirect.com/science/article/pii/S0020169324002299

15779 Masiyappan Karuppusamy, Shyam Vinod Kumar Panneer, Elumalai Varathan, et al., Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c00684

15780 Xiao Luo, Yunlei Wang, Haifeng Lv, Xiaojun Wu, Asymmetric Potential Model of Two-Dimensional Imine Covalent Organic Frameworks with Enhanced Quantum Efficiency for Photocatalytic Water Splitting, J. Phys. Chem. Lett., 15, 5467 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c00980

15781 Sushma, Dwarika Prasad, Rajnish Maithani, et al., To investigate the anticorrosive properties of Ageratina adenophora extract as a green inhibitor for SS-410 in hydrochloric acid solution: experimental and computational studies., J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024010792

15782 Vitalii V. Suslonov, Natalia S. Soldatova, Daniil M. Ivanov, et al., Interplay of a Nitro-group and Metal Ions: from Coordinative Binding to Noncovalent Semicoordination, Inorg. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/qi/d4qi00351a

15783 Cherumannil Femina, Pookkottu K. Sajith, Karunakaran Remya, et al., Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c00850

15784 Xingjin Zhao, Wenliang Wang, Jinbao Cheng, et al., Nanolignin-containing cellulose nanofibrils (LCNF)-enabled multifunctional ratiometric fluorescent bio-nanocomposite films for food freshness monitoring, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624013232

15785 Xin Zhang, Hongyu Wang, Lingbing Kong, Liu Leo Liu, Carbene-Stabilized Aluminacyclopropene–Cyclopropenylalane Rearrangement, Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00147

15786 Fangfang Sha, Peichang Yang, Hui Wang, et al., 10-Hydroxydec-2-enoic acid enhances the erythrocyte membrane fluidity via interacting with phosphatidylcholine and phosphatidylethanolamine, Italian J. Food Sci., 35, 119 (2023) https://www.itjfs.com/index.php/ijfs/article/view/2358

15787 Jiazhong Li, Kai Li, Linlin Wu, Hao Wang, Synthesis and Characterization of an All-Germanium Analogue of Cyclobutane-1,3-diyl, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.3c13727

15788 Wenchuan Liu, Jie Liu, Lijing Ma, Dengwei Jing, Understanding the adsorption properties of CO2 and N2 by a typical MOF structure: Molecular dynamics and weak interaction visualization, Chem. Eng. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0009250924005335

15789 Chengbin Fu, Kun Du, Jie Xue, et al., Mechanisms of acid generation from ionic photoacid generators for extreme ultraviolet and electron beam lithography, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01814a/

15790 Wen-Chao Tu, Yong-Xiang Huang, Yuan-Lin Kong, et al., Biswulfenioidins A–E, dioxygen-bridged abietane-type diterpenoid dimers with anti-Zika virus potential from Orthosiphon wulfenioides, Org. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qo/d4qo00619d/

15791 Wajid Hussain, Muhammad Sulaman, Yahya Sandali, et al., Computational exploration of nonlinear optical properties in supramolecular naphthalene diimides and nucleotide complexes, Mater. Sci. Eng. B, 305, 117429 (2024) https://www.sciencedirect.com/science/article/pii/S0921510724002587

15792 Guisu Yu, Hepeng Zhang, Zhong Tian, et al., An Eco-Friendly and High-Yield Extraction of Rare Earth from the leaching solution of ion adsorbed minerals, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012123 (Multiwfn was not properly cited!)

15793 Sibo Zhang, Jiaxin Ge, Xiaoshi Lang, et al., TiO1.75/Cu(2,4-PDCA)2 heterostructure with simultaneous adsorption-directed transfer-bidirectional catalysis for effectively controlling shuttling in lithium-sulfur batteries, J. Energy Storage, 91, 111959 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24015457 (Multiwfn was not properly cited!)

15794 Yuyue Yan, Ligang Chen, Jiaqi Zhang, et al., Terahertz fingerprint reveals the effect of alcohols on sodium ions hydration shell, J. Chem. Phys., 160, 194303 (2024) https://pubs.aip.org/aip/jcp/article/160/19/194303/3293928

15795 Josef T. Boronski, Agamemnon E. Crumpton, Aisling F. Roper, Simon Aldridge, A nucleophilic beryllyl complex via metathesis at [Be–Be]2+, Nat. Chem. (2024) https://www.nature.com/articles/s41557-024-01534-9

15796 Qi Xie, Chuanxin Liao, Hongli Liu, et al., Rational Design of Coumarin-Based Hybridized Local and Charge-Transfer Blue Emitters for Solution-Processed Organic Light-Emitting Diodes, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202401078

15797 S Kavitha, M Saravanakumar, A Kiranisha, et al., EXPLORING INDUCED SMECTIC PHASES OF HYDROGEN BOND LIQUID CRYSTALS FOR NONLINEAR OPTICAL APPLICATIONS: THEORETICAL (DFT) AND EXPERIMENTAL APPROACH, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602401175X

15798 Geng-Si Zhang, Hai-Yan Li, Li-Fen Liang, et al., Secofumitremorgins C and D, a pair of atropisomers from saltern-derived fungus Aspergillus fumigatus GXIMD00544, J. Asian Nat. Prod. Res. (2024) https://www.tandfonline.com/doi/abs/10.1080/10286020.2024.2349664

15799 Jyotshna Saikia, Neelam Chetry, Th. Gomti Devi, Spectroscopic characterization and quantum chemical calculations on Favipiravir-Guanine biomolecular complex, Spectrosc. Lett. (2024) https://www.tandfonline.com/doi/abs/10.1080/00387010.2024.2352048

15800 Qinwei Lu, Jinjie Lu, Juying Lei, et al., Cyclodextrin-boosted photocatalytic oxidation for efficient bisphenol A removal, Chin. Chem. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S1001841724005369

15801 Touhida Himeur, Karima Rouibah, Hana Ferkous, et al., Unlocking the Power of Inula Viscosa Essential oil: A Green Solution for Corrosion Inhibition in XC48 Steel within Acidic Environments, Proc. Safety Environ. Prot. (2024) https://www.sciencedirect.com/science/article/pii/S095758202400572X

15802 Hanxun Wang, Zhuo Qi, Wenxiong Lian, et al., Application of Molecular dynamics-based pharmacophore and machine learning approach to identify novel Mcl1 inhibitors through drug repurposing and mechanic research., Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00576g/

15803 Pengyuan Li, Fuquan Bai, A Thorough Examination of the Variables Affecting the Quantum Efficiency of Radiative Decay of Trichlorotriphenylmethyl Radicals, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c01779

15804 Houzhen Li, Yongchao Kang, Wangran Wei, et al., Branch-Chain-Rich Diisopropyl Ether with Steric Hindrance Facilitates Stable Cycling of Lithium Batteries at − 20 °C, Nano-Micro Lett. (2024) https://link.springer.com/article/10.1007/s40820-024-01419-z

15805 Yu Yang, Jiaqi Ding, Yanping Ding, et al., Efficiently activate peracetic acid by FeS2-anchored molybdenum species for the rapid degradation of sulfamethazine, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017027

15806 Fengxiao Hou, Xuesen Kou, Yongzhen Wang, et al., Understanding the impact of ash metal components for the characteristics of CaSO4 (010) surface during chemical looping hydrogen production: A first-principles study and thermodynamics analysis, Comput. Mater. Sci., 242, 113101 (2024) https://www.sciencedirect.com/science/article/pii/S0927025624003227

15807 Simin Li, Ying Liu, Xiongkai Tang, et al., Chiroptical Activity Amplification of Chiral Metal Nanoclusters via Surface/Interface Solidification, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c01309

15808 Nirmalya Acharya, Manoj Upadhyay, Raktim Deka, Debdas Ray, Effect of Thermally Reversible Conformers on Delayed Fluorescence and Temperature Sensing, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c02123

15809 Qian Guo, Quan-Song Li, Theoretical Study on the Construction of Efficient Electron Transport Materials with A–DA′D–A Structures toward Efficient Perovskite Solar Cells, ACS Sustainable Chem. Eng. (2024) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c01587

15810 Yi-fan Zhang, Xian-wei Hui, Jiang-yu Yu, Zhao-wen Wang, Raman Spectroscopy and Theoretical Calculation on Structure of Na2CO3-K2CO3-NaVO3 Molten Salts, J. Northeastern Univ.(Natural Science), 45, 331 (2024) https://xuebao.neu.edu.cn/natural/EN/10.12068/j.issn.1005-3026.2024.03.004

15811 Shujun Sun, Jun Zhang, Changdong Sheng, Hui Zhong, Theoretical and experimental studies of NO removal in alkaline H2O2 system, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017313

15812 K. Deepakvijay, A. Prakasam1, Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study, J. Mol. Model., 30, 171 (2024) https://link.springer.com/article/10.1007/s00894-024-05966-5

15813 Lanchen Li, Xuesong Peng, Jie Jiang, et al., Functional additives inhibit crystal growth to achieve low-roughness and high-peel strength of micro-coarsening copper foil, Ionics (2024) https://link.springer.com/article/10.1007/s11581-024-05566-6

15814 Kyle I. Williamson, Daniel J. C. Herr, Yirong Mo, Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFs, J. Comput. Chem. (2024) https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27432

15815 Minghao Song, Qinghua Liu, Fei Zhao, et al., Experimental and simulation studies on the simultaneous removal of methanol and water from dimethyl ether crude gas by choline-based deep eutectic solvents, Fuel, 371, 131882 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124010305

15816 Meng Li, Peitong Cen, Jiashuo Li, et al., Unraveling the Degradation Mechanism and Interaction Mechanism of Ofloxacin Based on Reactive Oxygen Species via Electrochemically Activating Peroxymonosulfate, ACS EST Engg. (2024) https://pubs.acs.org/doi/abs/10.1021/acsestengg.4c00100

15817 Wei Yang, Pengfei Han, Shengli Zhu, et al., Bulk Organic Doped p-Terphenyl Crystals for X-ray Scintillators with Low Detection Limit, Nanoseconds Decay Time, and Tunable Fluorescence, ACS Appl. Electron. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaelm.4c00328

15818 Xiaotong Guan, Jiaan Gao, Hui Li, et al., Theoretical investigation on the “turn-on” mechanism of a novel fluorescent probe TB-N2H4: Twisted intramolecular charge transfer and excited-state dual proton transfer, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001944

15819 Jie Yin, Wendi Fu, Jinrui Zhang, et al., Bifunctional pyridinium-based Brønsted acidic porous ionic liquid for deep oxidative desulfurization, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724038361

15820 Tamaghna Chakraborti, Riya Sharma, Anand Narayanan Krishnamoorthy, et al., Unravelling the effect of molecular interactions on macroscale properties in Sustainion anion exchange membrane (AEM) under hydrated conditions using MD simulations, J. Membrane Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0376738824004812

15821 Kexin Li, Yulong Liu, Yanqin Liu, et al., The reactivation kinetic analysis, molecular docking, and dynamics of oximes against three V-type nerve agents inhibited four human cholinesterases, Chemico-Biol. Int. (2024) https://www.sciencedirect.com/science/article/pii/S0009279724002072

15822 Long Li, Hai-Lin Wei, Wen-Lei Wang, et al., Unlocking the potential of phenolated kraft lignin as a versatile feed additive, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024030393

15823 Rui Li, Yulei Shi, Famin Yu, et al., Understanding Bonding Nature of α-Keggin Polyoxometalates [XW 12 O 40 ]n (X = Al, Si, P, S): A Generalized Superatomic Perspective, Energy Environ. Mater. (2024)

15824 Yuequan Wang, Pengfei Wang, Wenwen Li, et al., Cascaded multiresponsive supramolecular dimer-engineered nano-modulator enabling spatiotemporally adaptable tumor immune microenvironment remodeling in photodynamic immunotherapy, Nanotoday (2024) https://www.sciencedirect.com/science/article/pii/S1748013224001609 (Multiwfn was not properly cited!)

15825 Cong Zhou, Yijin Kong, Huihui Zhang, et al., Computational Modeling Oriented Substructure Splicing Application in the Identification of Thiazolidine Derivatives as Potential Low Honeybee Toxic Neonicotinoids, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c00461

15826 Basile F. E. Curchod, Johannes Krebs, Lisa Brändler, et al., Synthesis, Photophysical and Electronic Properties of a D-π-A Julolidine-like Pyrenyl-o-Carborane, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202401704

15827 Dingbowen Wang, Yi Wang, Tawanda J. Zimudzi, et al., Harnessing the duality of bases toward controlled color and fluorescence, Sci. Adv. (2024) https://www.science.org/doi/full/10.1126/sciadv.adn9692

15828 Vesna Eric, Exploring disordered exciton landscapes in chlorosomes, Theis of University of Groningen (2024) https://pure.rug.nl/ws/portalfiles/portal/996146862/Chapter_2.pdf

15829 Wenxin Tian, Huimin Zhou, Yetong Liu, et al., A robust polypyrrole nanofibrous membrane for versatile applications: oil-water separation and dye removal, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724012399

15830 Congming Ma, Kehan Hu, Peng Ma, Wenxin Xia, Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole, Theor. Chem. Acc., 143, 45 (2024) https://link.springer.com/article/10.1007/s00214-024-03120-1

15831 Jianqiao Xu, Junyan Wei, Ruixue Guo, et al., Environmental transformation and hazards of decachlorobiphenyl on suspended particles under sunlight irradiation, J. Hazard. Mater., 473, 134630 (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012093

15832 Mohamed J. Saadh, Yathrib Ajaj, Mohammed Ahmed Mustafa, et al., Investigating the potential of graphene and nitrogen carbide nanosheets as efficient sensors for drug detection through theoretical analysis, Inorg. Chem. Commun. (2024) https://www.sciencedirect.com/science/article/pii/S1387700324005550

15833 Jiajia Lai, Limin Qu, Peng Zhou, et al., A green and recyclable ternary deep eutectic solvent for extracting flavonol glycoside from Ginkgo leaves: Mechanism insights based on molecular level, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011097

15834 Liang Jiao, Meifen Huang, Jiajun Xu, et al., Two halogenated coplanar Schiff base complexes:Insights into the Impact of Halogen Substitution on Intermolecular Interactions via Theoretical Calculations, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024011955

15835 Xianyong Hong, Mingxing Shi, Linrui Li, et al., α-Fe2O3 nanorods on CoFe-LDH@MX via interfacial interactions for Congo red removal: Experimental and mechanistic studies, J. Environ. Chem. Eng., 12, 113059 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011898

15836 Zhen Zhang, Rongrong Xia, Ke Wang, et al., Linker aggregation engineering of TADF materials to tune carrier balance for highly efficient organic LEDs with long operational lifetime, Aggregate (2024) https://doi.org/10.1002/agt2.588

15837 Jun Sun, Tsz Tin Yu, Maryam Mirabediny, et al., Soluble metal porphyrins - zero-valent zinc system for effective reductive defluorination of branched per and polyfluoroalkyl substances (PFASs), Water Res. (2024) https://www.sciencedirect.com/science/article/pii/S0043135424007048

15838 Meifen Huang, Liang Jiao, Jiao Yang, et al., Regulating effect of the halogen atoms on the cofacial dinuclear Schiff base complexes: Synthesis, spectroscopy, electrochemistry, and DFT calculations, Appl. Organomet. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.7536 (Multiwfn was not properly cited!)

15839 Dandan Liu, Yongjie Wang, Shujing Zhang, et al., Solubility of N-Acetyl-L-glutamine in twelve Mono-solvents: Characterization, Determination, Analysis, and model correlation, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224010808

15840 Saba Gul, Ahmed A. Elhenawy, Qaisar Ali, et al., Discovering the Anti-diabetic Potential of Thiosemicarbazone Derivatives: In Vitro α-glucosidase, α-amylase Inhibitory Activities with Molecular Docking and DFT Investigations, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024011906

15841 Uzma Yunus, Muhammad Ejaz Khan, Saiqa Sadiq, et al., Methotrexate-loaded Fe-metal organic frameworks: Synthesis, characterizations, drug release investigations, J. Drug Delivery Sci. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1773224724004593

15842 Zongda Li, Qiuying Wang, Yunyao Wang, et al., Degradation of Di (2-ethylhexyl) Phthalic Acid Plasticizer in Baijiu by a Foam Titanium Flow Reactor Attached with Hairpin-like Structured Peptide Enzyme Mimics, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424011750

15843 Bohua Li, Jingning Lai, Fengling Zhang, et al., An electronegative biomimetic separator suppresses side effects of iodine species in Li-O2 batteries, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724038750

15844 Zenglin Jiang, Xiaohong Wang, Hao Deng, et al., Study of the experimental and microscopic mechanism of the removal of phenolic compounds from wastewater based on hydrophobic deep eutectic solvents, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011115

15845 Jabir Hussain, Riaz Hussain, Ajaz Hussain, et al., Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency, J. Mol. Graph. Model., 130, 108791 (2024) https://www.sciencedirect.com/science/article/pii/S1093326324000913

15846 Binchen Wang, Shaohua Dou, Shang Wang, et al., Molecular mechanism of saturated aldehyde oxidation: A DFT insight into volatiles forming from decanal thermal oxidation, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624014018

15847 R. Bhavani, S. Elangovan, G. Suresh, et al., Molecular structure, optical, first-order hyper polarizability, electronic properties, reactivity (ELF and LOL) − computational analysis using DFT and Multiwfn for 2, 3-diaminopyridinium selenate, Inorg. Chem. Commun., 165, 112584 (2024) https://www.sciencedirect.com/science/article/pii/S1387700324005677

15848 Ping Zhang, Xingyun Ma, Zhuoheng, et al., Constructing Ether-Rich and Carboxylate Hydrogen Bonding Sites in Protic Ionic Liquids for Efficient and Simultaneous Membrane Separation of H2S and CO2 from CH4, Green Energy Environ. (2024) https://www.sciencedirect.com/science/article/pii/S2468025724001390

15849 Lei Li, Erkang Li, Yulin Shao, et al., Liquid-liquid phase equilibrium measurements, thermodynamic modelling and quantum chemical analysis for the separation of pyridine-water azeotropic systems, J. Mol. Liq., 405, 125060 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011164

15850 Xiaokai Jing, Sufeng Zhang, Fengjiao Zhang, et al., Ultra-strong and tough cellulose-based conductive hydrogels via orientation inspired by noodles pre-stretching, Carbohyd. Polym. (2024) https://www.sciencedirect.com/science/article/pii/S0144861724005125 (Multiwfn was not properyl cited!)

15851 Sidra Moeed, R. Bousbih, Ali Raza Ayub, et al., A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors, J. Mol. Graph. Model. (2024) https://www.sciencedirect.com/science/article/pii/S1093326324000925

15852 Atazaz Ahsin, Aamna Qamar, Qing Lu, Wensheng Bian, Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides, Sci. Technol. Adv. Mater. (2024) https://doi.org/10.1080/14686996.2024.2357064 (Multiwfn was not properly cited!)

15853 Meng Zhang, Kunde Lin, Unintended polyhalogenated carbazole production during advanced oxidation of coking wastewater, J. Hazard. Mater., 473, 134649 (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012287

15854 Karthik Chimatahalli Shanthakumar, Pruthvishree Guluvinaattiguppe Sridhara, Jothi Ramalingam Rajabathar, et al., Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies, ACS Omega, 9, 20753 (2024) https://pubs.acs.org/doi/10.1021/acsomega.3c07520

15855 Yanjing He, Shitong Zhang, Rongmei Han, et al., Machine learning boosts molecular design of metal-organic framework for efficient CF4 capture, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017763

15856 Xiao-Yao Hao, Hui Wang, Xi Zhang, et al., Introducing Internal Host Component to Thermally Activated Delayed Fluorescence Emitter for Efficient NIR Nondoped Organic Light-Emitting Diodes, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c01637

15857 Aili Feng, Yiying Yang, Chengbu Liu, Dongju Zhang, DFT Calculations Rationalize Unconventional Regioselectivity in PdII-Catalyzed Defluorinative Alkylation of gem-Difluorocyclopropanes with Hydrazones, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c02770

15858 Mahboubeh Pishnamazi, Hadil Faris Alotaibi, Saad M Alshahrani, A theoretical study on the solvent effects on adsorption behavior of naproxen with PLGA nanoparticles, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011218

15859 Yi He, Ruirui Huang, Ruoyu Zhang, et al., PredCoffee: a binary classification approach specifically for coffee odor, iScience (2024) https://doi.org/10.1016/j.isci.2024.110041

15860 Juan Qiao, Qing-Yu Meng, Haoyun Shao, et al., Synergistic Intramolecular Non-Covalent Interactions Enable Robust Pure-Blue TADF emitters, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4370798/v1

15861 Zhi-Xue Chen, Si-Qi Huang, Li-Li Wang, et al., Elucidating fluorination effect on benzodithiophene-based donor material in organic solar cells, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X2400197X

15862 Hengjian Mao, Wanjun Gao, Yingsheng Xu, et al., Effective electro-removal of glyphosate and glufosinate from aqueous solutions via capacitive deionization, J. Water Proc. Eng., 63, 105500 (2024) https://www.sciencedirect.com/science/article/pii/S2214714424007323

15863 Bingnan Zhou, Bo Fan, Zhimin Gong, et al., Optimized preparation of Ni-Febm bimetallic particles by ball milling NiSO4 and iron power for efficient removal of triclosan, Chemosphere (2024) https://www.sciencedirect.com/science/article/pii/S0045653524012529

15864 Hong Cao, Yu Kang, Bin Li, et al., Amine-Terminated Phenanthroline Diimides as Aqueous Masking Agents for Am(III)/Eu(III) Separation: An Alternative Ligand Design Strategy for Water-Soluble Lanthanide/Actinide Chelating Ligands, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c00710

15865 Zhuangzhuang Bi, Guang Li, Zhaoneng Wan, et al., Enhancing phosphate and As(V) adsorption through interfacial electron distribution and chemical reactivity modulation in Nd-doped MOFs, Sep. Purif. Technol., 351, 128034 (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017738

15866 Xinling Zhong, Weixin Kong, Zhiyuan Dong, et al., A novel ILs biphasic absorbent with low regeneration energy consumption for CO2 capture: Screening of phase separation regulators and mechanism study, Chem. Eng. J., 493, 152454 (2024) https://www.sciencedirect.com/science/article/pii/S138589472403941X

15867 Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Theoretical insight into NO formation and reduction at biochar N-sites: Influence of different oxygen-containing functional groups, J. Environ. Chem. Eng., 12, 113147 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724012776

15868 Jun Zhang, Liangliang Gao, Huiting Lin, et al., Discovery of Antibacterial Compounds against Xanthomonas citri subsp. citri from a Marine Fungus Aspergillus terreus SCSIO 41202 and the Mode of Action, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02769

15869 R. Abhijith, Sheryl Cherian Parakkal, Riya Datta, et al., Quantum computational, solvation and in-silico biological studies of a potential anti-cancer thiophene derivative, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011334

15870 Chun Hao, Yue Sun, Hu Shi, et al., Asymmetric aggregation enables red-light CO2 reduction with tunable activity and selectivity by intermolecular electronic coupling, Appl. Catal. B, 356, 124222 (2024) https://www.sciencedirect.com/science/article/pii/S0926337324005368

15871 Hilaire Tendongmo, Bine Fritzgerald Kogge, Aymard Didier Tamafo Fouegue, et al., Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-05978-1

15872 Wenxin Wang, Yumeng Wang, Yinglong Wang, et al., Performance analysis of reactive-extractive distillation for multi-azeotropic mixture based on the relationship between economy and conversion rate, Chem. Eng. Sci., 296, 120281 (2024) https://www.sciencedirect.com/science/article/pii/S0009250924005815 (Multiwfn was not properly cited!)

15873 Jiangfeng Li, Hanwen Chi, Yu Wu, et al., Sulfur dioxide-triggered visualization tool for auxiliary diagnosis of alcohol-induced “anti-inflammatory and pro-inflammatory” development process, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012640 (Multiwfn was not properly cited!)

15874 Hira Karim, Sabahat Sardar, Hajra Bibi, et al., Effect of the anionic counterpart of amino acid based Ionic liquids upon efficient CO2 Capture: A correlation of experimental and DFT study, J. Mol. Liq., 405, 125079 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011358

15875 Nuha Wazzan, I.B. Obot, Hassane Lgaz, et al., Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011267

15876 Yixin Yang, Jiakai Chen, Yuanyuan Luo, et al., Molecular Dynamics Simulation of the Interaction within the Carboxymethyl Cellulose-Modified Montmorillonite Lamellae at Aggressive CuCl2 Concentrations, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c01157

15877 Sanjoy Barman, Baishali Saha, Sukdev Majumder, et al., Exploration of Solvation Consequences of Nicotinic Acid (Vitamin B3) Prevailing in Two Significant Aqueous Ionic Liquid Solutions by Physicochemical and Computational Studies, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00082 (Multiwfn was not properly cited!)

15878 Paul R. Irving, Kevin K. Reimund, Everett S. Zofchak, et al., Cellulose acetate membranes exhibit exceptional monovalent to divalent cation selectivities, J. Membrane Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0376738824004861

15879 Yujin Zhang, Haoqing Fu, Meina Zhang, et al., Deep-learning-assisted photovoltaic performance prediction of sensitizers in dye-sensitized solar cells, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj01518e/

15880 Madhur Babu Singh, Garima Narang, Prashant Singh, A Comparative Study of Graphynes for Sensing of Gasses (SO2 & Acetylene) Using DFT Calculations and MD Simulations, Indian J. Microbiol. (2024) https://link.springer.com/article/10.1007/s12088-024-01289-4

15881 Han Wu, Jingquan Wang, Erdeng Du, Hongguang Guo, Comparative Analysis of UV-initiated ARPs for Degradation of the Emerging Substitute of Perfluorinated Compounds: Does Defluorination Mean the Sole Factor? J. Hazard Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012664

15882 Ilhem Kaabi, Samra Amamra, Tahar Douadi, et al., Unveiling the dual role of a novel azomethine: Corrosion inhibition and antioxidant potency – a multifaceted study integrating experimental and theoretical approaches, J. Taiwan Inst. Chem., 161, 105535 (2024) https://www.sciencedirect.com/science/article/pii/S1876107024001937

15883 Kai Zhang, Huanling Liu, Lei Cai, et al., Theoretical insights on highly efficient X-shaped near-infrared thermal activation delayed fluorescence emitter, Spectrochim. Acta A, 318, 124500 (2024) https://www.sciencedirect.com/science/article/pii/S1386142524006668

15884 Irfan Shabbir, Jean Damascene Ndayambaje, Li Dong, et al., Heteronuclear bicentric ionic liquids tailored for moderate catalytic conversion of CO2 into cyclic carbonates, Mol. Catal., 562, 114227 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124004103 (Multiwfn was not properly cited!)

15885 Xiao-Xia You, Jian-Sen Wang, Xiao-Xiao Li, et al., Mechanistic study on C(sp2)–F bond activation by Ni0(silyl)-ate complex: an outer-sphere pathway via Ni0-mediated nucleophilic aromatic substitution, Org. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qo/d4qo00743c/

15886 Rahana Ameen, A. R. Biju, Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-05971-8

15887 Rahana Ameen, A.R. Biju, Theoretical investigation of high energy density materials based on trinitromethyl substituted 1,3-diazete, Comput. Theor. Chem., 1237, 114663 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002020

15888 Dina Nicol Lara Burgos, Estudio teórico de interacciones débiles en complejos supramoleculares de Oro(I), Thesis of Universidad De Chile (2024) https://repositorio.uchile.cl/bitstream/handle/2250/198690/Estudio-te%C3%B3rico-de-interacciones.pdf?sequence=1

15889 Chaomeng Dai, Jun Bo Zhang, Jia Jie Zou, et al., Activated carbon/persulfate-driven in-situ remediation of naphthalene-polluted groundwater: Insights into active sites, passivation-activation mechanisms and practical applications, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724012569 (Multiwfn was not properly cited!)

15890 Huihui Wu, Aihong Wu, Liqiang Liu, et al., Computerized analysis of haptens for the ultrasensitive and specific detection of pyriftalid, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012846 (Multiwfn was not properly cited!)

15891 Adnan Ali Ali Khan, Sarah A. Alsalhi, Ata Ur Rahman, Exploring Si‐Centered Phthalocyanine as a single atom catalyst for N2O reduction: a DFT study, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp00832d

15892 Yuan Zhang, Kangping Cui, Xueyan Liu, et al., Important role of carbon doping in photocatalytic peroxymonosulfate activation of carbon nitride for efficient 4-Chlorophenol degradation, Chem. Eng. J., 493, 152482 (2024) https://www.sciencedirect.com/science/article/pii/S138589472403969X

15893 Chioma B. Ubah, Martilda U. Akem, Innocent Benjamin, et al., Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study, Mol. Syst. Des. Eng. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/me/d4me00019f/

15894 Brunno A. Salvatti, Marcelo A. Chagas, Phillipe O. Fernandes, et al., Understanding the Enzyme (S)-Norcoclaurine Synthase Promiscuity to Aldehydes and Ketones, J. Chem. Inf. Model. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.3c01773

15895 Yikang Huang, Liang Zhu, Ning Zeng, et al., The structure–activity relationships of reaction heat in secondary amine aqueous solutions for CO2 capture, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017556

15896 Jingya Guo, Wei Liu, Wenzhe Shang, et al., Engineering fully exposed edge-plane sites on carbon-based electrodes for efficient water oxidation, Chin. J. Catal., 60, 272 (2024) https://www.sciencedirect.com/science/article/pii/S1872206724600185

15897 Dajiang Huang, Wei Liu, Yu Zheng, et al., Nonplanar Aromaticity of Dinuclear Rare-Earth Metallacycles, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c04683

15898 Zhengjie Li, Miao Liu, Chunxia Fang, et al., Aluminium-based MOF CAU-1 facilitates effective removal of florfenicol via hydrogen bonding, J. Saudi Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S1319610324000747

15899 Aili Li, Kai Huang, Weiping Pan, et al., Thiosemicarbazone Mixed-Valence Cu(I/II) Complex against Lung Adenocarcinoma Cells through Multiple Pathways Involving Cuproptosis, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c00257

15900 Lina Ould Mohamed, Soraya Abtouche, Zeyneb Ghoualem, Xavier Assfeld, Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-05963-8 (Multiwfn was not properly cited!)

15901 Yuewen Yang, Shunwei Chen, Jiasheng Zhou, Ruiqin Zhang, Synergistic effect of carbon dopants on photoinduced water−splitting on graphitic carbon nitride, Int. J. Hyd. Energy, 71, 709 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924019748

15902 Yuan Sang, Ojo Joseph, Haiyan Yuan, Jingping Zhang, Mechanistic study of NHC-catalyzed oxidative N vs O chemoselective acylation of aldehydes with alkanolamines, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj00189c

15903 Xiaolong Wu, Yejuan Xue, Zezhuo Li, et al., Molecular design of highly Li-ion conductive cathode-electrolyte interface enabling excellent rate performance for lithium-ion batteries, Chem. Eng. J., 493, 152512 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724039998 (Multiwfn was not properly cited!)

15904 Tian-Yuan Li, Yu-Ze Du, Tian-Yi Xu, et al., Shape Dependence of Photoresponsive Molecular Crystals Composed of Naphthyl Acrylic Acid Stimulated by Solid-State [2 + 2] Photocycloaddition, Crystals, 14, 492 (2024) https://doi.org/10.3390/cryst14060492

15905 Wei Zhou, Di Demi He, Kaixin Zhang, et al., A perylene diimide probe for NIR-II fluorescence imaging guided photothermal and type I/type II photodynamic synergistic therapy, Biosens. Bioelect., 259, 116424 (2024) https://www.sciencedirect.com/science/article/pii/S0956566324004299

15906 Waqas Akram, Amber Walayat, Waqar Ali Zahid, et al., Molecularly engineered pyrrole-based hole transport materials featuring diversified structures for high-performance perovskite solar cells from first-principles, J. Mol. Liq., 405, 125103 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011590

15907 Hongwei Tao, Sha Li, Zhijun Zhao, et al., Low-Surface-Area Nitrogen-Doped Carbon Submicrospheres as High-Coulombic-Efficiency and High-Capacity Anodes for Practical Sodium-Ion Batteries, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c04795 (Multiwfn was not properly cited!)

15908 Kai Yuan, Ye Sun, Yangfeng Peng, et al., Selective adsorption and separation of salicylic acid and 4-hydroxyisophthalic acid from industry-grade 4-hydroxybenzoic acid on UiO-66, Asia-Pacific J. Chem. Eng. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/apj.3103

15909 Xiaoran Yan, Yin Liu, Zhiqiao Li, et al., Novel Zinc-porphyrin dyes for dye-sensitized solar cells that enables light capture in the near-ultraviolet and visible range, Synth. Metals, 307, 117653 (2024) https://www.sciencedirect.com/science/article/pii/S0379677924001152

15910 Hang Yao, Jialei Huang, Yuqing Ni, et al., Effects of twelve organic solvents on process hazards and reaction selectivity of m-xylene nitration: Combined calorimetric technique and DFT calculations, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S016773222401153X (Multiwfn was not properly cited!)

15911 Manojkumar Jujam, Vikas D. Ghule, Srinivas Dharavath, Elaborating NH-Bridged Nitrogen-Rich Energetic Materials via Base-Mediated Dimroth Rearrangement: Synthesis, Characterization, and Performance Study, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01063 (Multiwfn was not properly cited!)

15912 Maria Maqbool, Muhammad Aetizaz, Khurshid Ayub, Chiral discrimination of amino acids by Möbius carbon belt, Diamond Relat. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0925963524004400

15913 Xin Huang, Xuan Wang, Qijun Wang, et al., Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c02871

15914 Suwan Tao, Linghong Lu, Tao Zhou, et al., Design of recoverable biochar/alginate gel and its removal performance for Pb(II) in water: Simulation and experiment, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224010985

15915 Vijay Kumar, N. Sukumar, Stabilization of Ring Structures of C9 with the Doping of a Metal Atom: An Ab Initio Study, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c02136

15916 Ertai Zhang, Shuyan Guan, Haojun Fan, et al., Boosting organics degradation via sulfite activation by Fe/Mn@CF composite electrode: Performance and mechanism, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724038294

15917 Ting Chen, Qi Zhang, Ruili Liang, Xiangyang Zhang, Nucleation behaviors of p-coumaric acid in four solvents from induction time and metastable zone width: Experiments and simulations, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011607

15918 Guoxin Zhuang, Yonglin Wen, Xianghui Lai, et al., Recent Progress of Advanced AIE Materials for Visualization of 3-Level Latent Fingerprints, ChemPhotoChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202400104

15919 Muhammad Ayaz, Aftab Alam, Zainab Zainab, et al., Designing and Synthesis of Novel Fexofenadine-Derived Hydrazone-Schiff bases as Potential Urease Inhibitors: In-Vitro, Molecular Docking and DFT Investigations, Chem. Biodiversity (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/cbdv.202400704 (Multiwfn was not properly cited!)

15920 Huiyuan Cheng, Jingwei Hu, Zihan Liu, et al., Integration of [Cr3O(HCOO)6(H2O)3]NO3 into MIL-101(Cr) for enhanced separation of CO2/N2 mixture, Appl. Surf. Sci., 665, 160378 (2024) https://www.sciencedirect.com/science/article/pii/S0169433224010912

15921 Yu-He Xu, Wen-Juan Tian, Jing-Ying Sun, et al., Extension and Fusion of Cyclic Polyantimony Units, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c03843

15922 Yue Yang Yang, Jialing Yu, Xiankai Jiang, et al., Insight into the interaction between amino acids and SO2: Detailed bonding modes, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4383234/v1

15923 Dingkai Hu, Qiang Wang, Jing Li, et al., Thermodynamic properties of TPAC-EG deep eutectic solvents: A study based on the IGC method with molecular simulations, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011760

15924 Lie Liu, Yuqi Cui, Qingwen Tang, et al., A Janus membrane with electro-induced multi-affinity interfaces for high-efficiency water purification, Sci. Adv. (2024) https://www.science.org/doi/full/10.1126/sciadv.adn8696

15925 Yuxuan Zhang, Yushu Jiang, Guisheng Li, et al., Reaction mechanism and kinetics of kerogen dehydrogenation and cyclization investigated by density functional theory, Fuel, 371, 131972 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124011207

15926 Xinwen Gai, Lei Zhang, Jingang Wang, Theoretical study of double antiaromatic structure - cyclo[16]carbon, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012572

15927 Qinwei Lu, Lu Di, Yi Zhou, Yanbo Zhou, Efficient removal of bisphenol a from water using a novel organic–inorganic hybrid heterojunction, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624018380

15928 Hai-Di Ma, Jia-Yuan Liu, Wei-Hong Chen, et al., DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide, J. Mol. Liq., 406, 125124 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011802

15929 Hiral Ukani, Bhagyesh Parmar, Nildhara Parsana, et al., Metal organic framework coated vesicular nano-aggregates: an intelligent ‘vehicle’ for sustained and leakage proof release of doxorubicin, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj00768a/ (Multiwfn was not properly cited!)

15930 Zixuan Wang, Yuanyu Wang, Kuai Yu, et al., Insights into the adsorption behavior of tetracycline in various shaped carbon nanopores: Interplay between mass transfer and adsorption, Micropor. Mesopor. Mater., 376, 113197 (2024) https://www.sciencedirect.com/science/article/pii/S1387181124002191

15931 Famin Yu, Xinrui Yang, Runhan Li, et al., Super-Defects in Superatomic Crystals, Acta Materialia (2024) https://www.sciencedirect.com/science/article/pii/S1359645424003999

15932 Dong Yang, Xiaojuan Wang, Kaiwen Ge, et al., Porous silicate cement membrane: unraveling the effect of triethanolamine on ice crystal changing, pore structure, and performance, Ceramics Int. (2024) https://www.sciencedirect.com/science/article/pii/S0272884224022739

15933 Yan Li, Yanlong Kang, Junjie Xiao, Zhiqiang Zhang, et al., Mechanism, Chemoselectivity, and Stereoselectivity of an NHC-Catalyzed Reaction of Aldehydes and Hydrazones: A DFT Study, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02479

15934 Kuo Wang, Tong Qiu, Lu Lin, et al., A chelation process by an amino alcohol electrolyte additive to capture Zn2+ and realize parallel Zn deposition for aqueous Zn batteries, Energy Storage Mater. (2024) https://www.sciencedirect.com/science/article/pii/S240582972400343X

15935 Rida Fatima, Muhammad Ans, Saleem Iqbal, et al., Rational designing of derivatives of quinoline and iso-quinoline based hole transport materials for antimony chalcogenide and perovskite solar cells, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S092777572401224X

15936 Mengmeng Dou, Jin Wang, Zhaokun Ma, et al., Qualitative and quantitative analysis of electrons donated by pollutants in electron transfer-based oxidation system: Electrochemical measurement and theoretical calculations, J. Hazard. Mater., 473, 134720 (2024) https://www.sciencedirect.com/science/article/pii/S0304389424012998

15937 Yue Qin, Qing Zhang, Wen-Yu Zou, et al., Two Polymorphs of a New AIEgen from Transition-metal-free Cross-coupling Reactions: A Combined Experimental and Crystal Structure Prediction Study, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012766

15938 Rachid Boutiddar, Khalid Abbiche, Safia Izzaouihda, et al., Revealing the mechanism, Regio- and stereo selectivity and solvent effects of [3 + 2] cycloaddition reactions involving N-benzyl fluoro nitrone and electron-deficient alkynes, Comput. Theor. Chem., 1237, 114665 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002044

15939 Xuhai Pan, Jiani Liu, Xinxin Guo, et al., Synthesis and analysis of a novel phospho-nitrile flame retardant for cotton fabric, Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S235249282401331X

15940 Lixia Bai, Yan-Xia Jin, Jin-Chang Guo, D4h H©K4H4- : A Planar Tetracoordinate Hydrogen Global Minimum, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc01368a/

15941 Zhenyu Wang, Yu Kong, Xuesong Cao, et al., Co-photoaging inhibited the heteroaggregation between polystyrene nanoplastics and different titanium dioxide nanoparticles, Water Res., 259, 121831 (2024) https://www.sciencedirect.com/science/article/pii/S0043135424007322

15942 Hao Wang, Heng Qi, Zekun Zhang, et al., Phosphonic Chloride Assisted Fabrication of Highly Emissive Mixed Halide Perovskite Films in Ambient Air for Blue Light-Emitting Diodes, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.3c19394

15943 Honglin Shang, Guanzheng Song, Wenfa Zhou, et al., Synthesis, Photophysical, and Optical Limiting Properties of Twistacene-Functionalized Arenes, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c02620

15944 Siti Syaida Sirat, Husna Izzati Muhammad Nor Azharan, Ang Lee Sin, et al., Thermolysis of Ru3(CO)10(µ-dppp): A new Ru4- cluster derived from 1,3-bis(diphenylphosphino)propane, Polyhedron (2024) https://www.sciencedirect.com/science/article/pii/S0277538724002420 (Multiwfn was not properly cited!)

15945 M.J. Saadh, M. Mirzaei, Z.S. Ghnim, et al., Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002032

15946 Banti Baishya, Harkishan Dua, Utpal Sarkar, Manoj Kumar Paul, Synthesis, mesophase behavior, and computational studies of dimers composed of three-ring rod-shaped ester-imine linkage monomeric unit, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012730

15947 Xinyue Guo, Xiaobing Wang, Qiyue Zhou, et al., Efficient and safe coumarin-carbazole-based oxime esters for one/two-photon polymerization of LEDs/NIR light, Eur. Polym. J., 214, 113176 (2024) https://www.sciencedirect.com/science/article/pii/S0014305724004373

15948 Xian-Bin Meng, Tong Zhou, Chun Yang, et al., Thermally Stable and Chemically Recyclable Poly(ketal-ester)s Regulated by Floor Temperature, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c03523

15949 Liang Jiao, Meifen Huang, Dan Ning, et al., Intramolecular Halogen Bonding: Enantiomer Induced by 'rhombic-shape' Intramolecular Halogen Bonding, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602401281X

15950 Muhammad Nadeem Arshad, Muhammad Khalid, Tahir Ali Sheikh, et al., SC-XRD Structural Characterization, Insights of Key Electronic, and Nonlinear Optical Properties of Dimethoxybenzenesulfonate Crystals: A combine Experimental and DFT Approach, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012158

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15952 Diantao Li, Tianjiang Sun, Tao Ma, et al., Regulating Zn2+ Solvation Shell Through Charge-Concentrated Anions for High Zn Plating/Stripping Coulombic Efficiency, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202405145

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15956 Sopuruchukwu E. Ogbodo, Osarob U. Edeghor, Chioma U. Benson, et al., Computational investigation of amide derivative as potential anti-carbapenem-resistant Pseudomonas aeruginosa, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224000645

15957 Malak Khalaf Alenzi, Mohammad Azam, Saud I. Al-Resayes, et al., Experimental and theoretical investigation into the design of nickel(II), copper(II), and zinc(II) complexes substituted with pyrazole ligand, Polyhedron, 259, 117073 (2024) https://www.sciencedirect.com/science/article/pii/S0277538724002493

15958 Molybdenum powder induced Fe2+/Fe3+ cycling enhanced activation peroxydisulfate for degradation of AO7: cost analysis, degradation mechanism, and toxicity evaluation, Res. Chem. Intermed., 50, 2743 (2024) https://link.springer.com/article/10.1007/s11164-024-05276-8

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15960 Fatemeh Mollaamin, Majid Monajjemi, The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing: An environmental eco-friendly investigation, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002056 (Multiwfn was not properly cited!)

15961 Yu-Nuo Wang, Yang Wang, Theoretical Investigation on A Chiral Brønsted acid (CBA)-Catalyzed Isomerization Reaction of BCB: Mechanism and Origin of Stereoselectivity, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj01986e

15962 Shaojun Jia, Yao Jiang, Yi Li, et al., Synergy between electron donor and steric hindrance in Alkylated-Piperazine absorbents for efficient CO2 capture, Chem. Eng. J., 493, 152561 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724040488

15963 Song Ding, Jiangheng Jia, Zhizhan Dai, et al., Superior dielectric energy storage performance for high-temperature film capacitors through molecular structure design, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S138589472404110X

15964 Xueling Pan, Yulin Liu, Zihao Ma, et al., Molecular insight into the mechanism of lignin dissolution in acid choline chloride–Based deep eutectic solvents, J. Mol. Liq., 406, 125123 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011796

15965 Kun Du, Jiafeng Ying, Lixin Han, et al., Accurate and efficient evaluation of the ionization potentials of extreme ultraviolet photoresists using density functionals and semi-empirical methods, Moore More, 1, 3 (2024) https://link.springer.com/article/10.1007/s44275-024-00002-3

15966 N.S.S. dos Santos, H.B. Barbieri, M. Pinheiro, et al., Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011012

15967 Ziqi Wang, Jun Shen, Xuesong Liu, et al., Theoretical study on the effect of H2O on the formation mechanism of NOx precursors during indole pyrolysis, Front. Chem. Sci. Eng., 18, 67 (2024) https://link.springer.com/article/10.1007/s11705-024-2425-1

15968 Iqra Shafiq, Gang Wu, Mashal Khan, et al., Exploration of promising photovoltaic properties of bisisoindigo-based heterocyclic chromophores for organic solar cells: A DFT/TD-DFT study, J. Saudi Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S1319610324000735

15969 Priyanshu Nautiya, Reena Kyarikwa, Ritika Munja, et al., Enhancing Gel Strength and Catalytic Performance of a Nanocomposite Catalyst by Incorporating a Reinforcing Hydrogen-Bonding Component, ACS Appl. Eng. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaenm.4c00051

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15971 Huacan Wu, Shiya Zheng, Xiaolan Yu, et al., Tuning the emission of anti-rigidochromic fluorophore by alternating the polymer matrices for advanced data encryption, J. Lumin., 273, 120706 (2024) https://www.sciencedirect.com/science/article/pii/S0022231324002709

15972 Alpha O. Gulack, Temple O. Arikpo, Innocent Benjamin, et al., Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insight from DFT and MD simulation, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002081 (Multiwfn was not properly cited!)

15973 Sergey V. Baykov, Daniil M. Ivanov, Irina I. Fedorova, et al., Isomorphous Structures of Iron(II) Clathrochelates Featuring Terminal σ-Hole Donor Sites and Exhibiting the Cl/Br/I/S Quadruple Heteroisostructural Exchange, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00204

15974 Ting Li, Shishun Dong, Qifeng Wei, Xiulian Ren, Solving the problem of the 'third phase' in the extraction process by regulating the formation of micelles, J. Environ. Chem. Eng., 12, 113189 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724013198

15975 Sergi Burguera Piña, Antonio Bauza, Antonio Frontera, A Novel Approach for Estimating the Strength of Argentophilic and Aurophilic Interactions using QTAIM Parameters, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP00410H

15976 Junyan Ma, Xiangtao Kong, Xinsheng Wang, et al., A dual-emission mitochondria targeting fluorescence probe for detecting hydroxyl radical and its generation induced by cellular activities, J. Mol. Liq., 406, 125126 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011826 (Multiwfn was not properly cited!)

15977 Zhen Li, Xuefei Bi, He Gao, et al., DC Surface Flashover Performance of Epoxy Composites in C5F10O/CO2 Eco-Friendly Gas, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION (2024) https://www.researchgate.net/profile/Zhen-Li-155/publication/379171889_DC_Surface_Flashover_Performance_of_Epoxy_Composites_in_C_5_F_10_OCO_2_Eco-Friendly_Gas/links/6617bece39e7641c0baaafe4/DC-Surface-Flashover-Performance-of-Epoxy-Composites-in-C-5-F-10-O-CO-2-Eco-Friendly-Gas.pdf

15978 Feng Tang, Yufan Jiang, Yize Liu, et al., Computational study on CO2 absorption mechanism and structure–activity relationship of biphasic solvent, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724041408

15979 Guijie Zhao, Rulin Jia, Wei Shi, et al., Substituent effects on the ESIPT process and the potential applications in materials transport field of 2′-aminochalcone derivatives, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524007261

15980 Subham Banik, Mridul Boro, Rosa M. Gomila, et al., Supramolecular Assemblies involving Unusual N(nitrile)∙∙∙π(fum) and Nitrile-Nitrile non-covalent contacts in Fumarato and Succinato bridged Polymers of Co(II) and Ni(II): Experimental and Theoretical Studies, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024013000

15981 Qi Qi, Li Junfeng, Sun Yueming, Electronic structures of two-dimensional π-conjugated boroxine covalent organic frameworks, Struct. Chem. (2024) https://link.springer.com/article/10.1007/s11224-024-02344-y

15982 Malaurie Paillot, Alan Wong, Sergey A. Denisov, et al., Understanding the Ageing Processes of Electrolytes in Aqueous Magnesium Batteries Using Radiation Chemistry, Batteries & Supercaps 2024, e202400209 https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/batt.202400209

15983 Tianyi Zhou, Ruochen Xu, Xi Cao, et al., Bio-inspired rigid-soft coupling gel polymer electrolyte for stable lithium batteries, Sci. China Mater. (2024) https://doi.org/10.1007/s40843-023-2926-8

15984 Manoj Kumar, Seraj Ahmad, V.S. Jeba Reeda, et al., A Comprehensive Investigation of (E)-2,4-Dimethyl-6-(((2-(Phenylthio)phenyl)imino)methyl)phenol (2PTALD): Synthesis, Crystal Structure, and Computational Insights with molecular dynamic simulations, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012808

15985 Farva Ilyas, Wenruo Li, Asma Iqbal, et al., Highly Reversible Zinc Anode Enabled by Composite Tailored Polyimide Separator, Nano Energy (2024) https://www.sciencedirect.com/science/article/pii/S221128552400555X

15986 Yanli Zhang, Mengjin Zhou, Yangyang Wang, et al., Efficient separation in n-butyl ether production process from computational thermodynamics to process intensification, AIChE J. (2024) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18492

15987 Zi-Ming Huang, Yi Sun, Yong Wang, Xing-Wang Wang, Unveiling the Selectivity of Ru(II)-Catalyzed C–H Activation for Defluorinative Cyclization of 2-Arylbenzimidazole and Trifluoromethyl Diazo: A DFT Study, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c00629

15988 Muqudis Fatima, Waseeq Ahmad Siddiqui, Muhammad Iqbal Choudhary, et al., Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies, RSC Adv., 14, 16935 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra02009j

15989 Rupali G. Thorave, Dipali N. Lande, Amruta N. Belhekar, et al., Probing noncovalent binding, spectroscopic characteristics and antiproliferative behavior of inclusion complex between quinoline and para-sulfonatothiacalix[4]arene, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224012042

15990 Miao Zhang, Bin Hu, Guifang Fan, et al., The removal of tar and the production of methane-rich gas from biomass hydrogen pyrolysis by using biochar-based catalysts, Energy Convers. Manage., 313, 118596 (2024) https://www.sciencedirect.com/science/article/pii/S0196890424005375

15991 Manlin Lu, Sheng Liao, Jiayu Li, et al., Face-to-face π-π interactions and electron communication boosting efficient reverse intersystem crossing in through-space charge transfer molecules, Chin. Chem. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S1001841724005850

15992 Zhihui Gu, Mengjie Bo, Zikai Gao, et al., Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-05993-2

15993 Wei Wang, Xiaolin Peng, Xiaoyan Yang, et al., Unveiling the dual activation effect of NHC-catalyst in an asymmetric reaction system, Org. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qo/d4qo00660g/

15994 Mingyang Shi, Kunyang Cheng, Xiujuan Cheng, et al., Iodine capture of two-dimensional layered uranyl-organic framework: A combined DFT and AIMD study, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp01898b

15995 Li Liao, Zhiqiang Han, Xuanjie Feng, et al., Non-flammable long chain phosphate ester based electrolyte via competitive solventized structures for high-performance lithium metal batteries, J. Energy Chem. (2024) https://www.sciencedirect.com/science/article/pii/S209549562400370X (Multiwfn was not properly cited!)

15996 Bochu Wang, Wan-Lu Li, Revisiting the Quasi-Aromaticity in Polynuclear Metal Chalcogenide Clusters and its Derivative “Cluster-Assembly” Crystalline Structures, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp01022a

15997 N. Elangovan, Natarajan Arumugam, Munusamy Thirumavalavan, et al., Solute-solvent interaction and adsorption studies of sulpha drug derivative: A DFT study, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224012066 (Multiwfn was not properly cited!)

15998 Meriem Zaidi, Douniazed Hannachi, Nahla Chaoui, Henry Chermette, Understanding the Second & Third Order Nonlinear Optical Responses of M@b66/64 Al12N12: A Comprehensive DFT and TD-DFT Study, New J. Chem. (2024) https://doi.org/10.1039/d4nj01849d

15999 Logan T. Maltz, François P. Gabbaï, Exploring the Effects of Se Basicity on a Te···Se Interaction Supported by a Rigid Indazolium Backbone, Organometallics (2024) https://pubs.acs.org/doi/full/10.1021/acs.organomet.4c00094

16000 Ying Huang, Mingming Gao, Yubin Fu, et al., Hierarchical porous carbon nanofibers embedded with one-dimensional conjugated metal−organic framework anodes for ammonium-ion hybrid supercapacitors, Energy Storage Mater., 70, 103522 (2024) https://www.sciencedirect.com/science/article/pii/S2405829724003490

16001 Jiaxing Li, Huijing Zhang, Linlin Xu, et al., An integrated investigation combining network pharmacology and computer simulation dissects the potential mechanism of anti-obesity of Monascus pigments (MPs), Food Biosci., 60, 104459 (2024) https://www.sciencedirect.com/science/article/pii/S2212429224008897

16002 Rachid Bouzammit, Salim Belchkar, Mohamed El Fadili, et al., Synthesis, Characterization, DFT Mechanistic Study, Antibacterial Activity, Molecular Modeling, and ADMET Properties of Novel Chromone-Isoxazole Hybrids, J. Mol. Struct. (2024)

16003 Ruobin Sun, Heou Huang, Ziyue Wang, et al., Computer-driven Evolution of Myrosinase from the Cabbage Aphid for Efficient Production of (R)-Sulforaphane, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02064

16004 Lucheng Zhang, Tingting Wang, Mingqing Zhang, et al., Synergistic degradation of Tris (2-Chloroethyl) Phosphate (TCEP) by US/Fenton system: Experimental, DFT calculation and toxicity evaluation, Environ. Sci. Pollut. Res. (2024) https://link.springer.com/article/10.1007/s11356-024-33815-8

16005 Afshan Mohajeri, Maryam Sotudeh, Nonlinear Optical Responses of Thin Nanowire Assemblies of Drum-Shaped Boron Clusters, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c01367

16006 Jiabao Zhu, Pan Guo, Jinhuan Zhang, et al., Superdiffusive Rotation of Interfacial Water on Noble Metal Surface, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c04588

16007 Zihan Wang, Frédéric Labat, Few layer graphene/TiO anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding, Appl. Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0169433224010961

16008 P. K. Sajith, Thufail M. Ismail, Deepak Patkar, Milind M. Deshmukh, Hydrogen bond strengths in microhydrated clusters of HNO and HONO: Energetic insights via molecular tailoring approach, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj02163k

16009 Yizhen Chen, Peifeng Su, Dongmin Wang, et al., Molecular-strain induced phosphinidene reactivity of a phosphanorcaradiene, Nat. Commun., 15, 4579 (2024) https://www.nature.com/articles/s41467-024-49042-1

16010 Deliang Chen, Xupu Wu, Shunping Shi, Study of the structure and excitation properties of polyalkylene Cyclo12 carbon, J. Korean Phys. Soc. (2024) https://link.springer.com/article/10.1007/s40042-024-01101-y

16011 Shuai-Ting Yan, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng, Anion photoelectron spectroscopy and quantum chemical calculations of LaCu2On-/0 (n=4,5): Interaction between oxygen unit and LaCu2O3 six-membered ring, Chin. J. Chem. Phys. (2024) https://pubs.aip.org/cps/cjcp/article/37/3/313/3295573

16012 Yayu Shao, Xianglong He, Yangyang Xin, et al., New Application of Multiresonance Organic Delayed Fluorescence Dyes: High-Performance Photoinitiating Systems for Acrylate and Epoxy Photopolymerization and Photoluminescent Pattern Preparation, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c02834

16013 Fazli Sattar, Zhenzhen Wang, Xiaozhuang Zhou, Zakir Ullah, Battling hazardous gas molecules with kekulene surfaces: A computational study, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224011553 (Multiwfn was not properly cited!)

16014 Weida Chen, Meisi Chen, Bin Jiang, et al., The improvement of ionic liquids on CO2 capture with biphasic absorbents, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724042074 (Multiwfn was not properly cited!)

16015 Dongbo Chen, Nian Fu, Yufeng Chang, et al., Wide-Color-Tunable Afterglow Materials from Blue to Deep Red via Boric Acid Assisted Molecular Doping, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c01257 (Multiwfn was not properly cited!)

16016 Haiqian Zhao, Zhuangzhuang Zhang, Guole Zhang, et al., The promotion mechanism of different nitrogen doping types on the catalytic activity of activated carbon electro-Fenton cathode: Simultaneous promotion of H2O2 generation and phenol degradation ability, Environ. Res. (2024) https://www.sciencedirect.com/science/article/pii/S0013935124012003 (Multiwfn was not properly cited!)

16017 Kai Chen, Yixuan Ma, Yunzhi Lin,et al., Ruthenium/η5-Phenoxo-Catalyzed Amination of Phenols with Amines, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c02089

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16019 Ankit Kumar Gaur, Debapriya Gupta, Dhanyaj Narayanan Nampoothiry, et al., Azopyridinium Ionic Photoswitches: Tuning Half-lives of Z Isomers from Seconds to Days in Water, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202401239

16020 Pooja Soam, Debasish Mandal, Vikas Tyagi, Palladium-Catalyzed Isocyanide Insertion into the Remotely Activated N-H bond of 3-(Phenylhydrazono)oxindoles: Facile Access to Indole-N-Carboxamide Derivatives, Eur. J. Org. Chem. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202400439

16021 Sheng-Jie Lu, Structural and bonding characteristics in Au2Ge9ˉ and Au2Ge10ˉ clusters: insights from photoelectron spectroscopy and theoretical calculations, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024013474

16022 Suman Mandal, Dinesh Harijan, Kusum Kumari, et al., Discrete Copper(I) Chalcogenones with Metal-Metal Interaction, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj01758g/

16023 V. Tamilselvi, M. Arivazhagan, Munusamy Thirumavalavan, et al., Synthesis, spectral, DFT, topology, NCI and molecular docking studies of (1E,1′E)-N, N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine), J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024013279

16024 Ziwei Zhao, Pengcheng Li, Ziwei Chai, et al., Mastering Cathode and Anode Electrolyte Interphases for Vanadium-Based Zinc Batteries via Solvation Structure Control, Nano Energy (2024) https://www.sciencedirect.com/science/article/pii/S2211285524005706

16025 Guochen Ji, Miao Sun, Meizhi Li, et al., Dendrite-free, long cycle life Zn–MnO2 battery based on a polyanionic hydrogel electrolyte by constructing transfer channels and regulating solvation structure, J. Power Sources, 612, 234823 (2024) https://www.sciencedirect.com/science/article/pii/S0378775324007754

16026 Han Zhang, Bin Zhang, Chenxia Du, Effectively red-emitting platinum(II) complexes with sterically bulky phenyltriazoles ligands, J. Organomet. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0022328X24002080

16027 Anton S. Shalygin, Aleksandr A. Shubin, Sergei A. Prikhod’ko, Nikolai Yu. Adonin, Carbon dioxide interaction with a series of ionic liquids consisting of fluorophenyltrifluoroborate anions studied by in situ ATR-FTIR spectroscopy, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S016773222401225X

16028 Abdellatif Rafik, Hafid Zouihri, A. Suvitha Rajesh, et al., Exploring hybrid dihydrogen phosphate systems: Experimental and theoretical investigation, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002172

16029 Jiping Zhao, Yizhuo Li, Jie Zhu, et al., Insights into the breakdown mechanism of anodic oxide film, Phys. Rev. Applied, 21, 054066 (2024) https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.21.054066

16030 Miao Lu, Siyuan Zhang, Liang Ma, et al., CNT/Nafion functionalized Ti/SnO2-Sb/β-PbO2-CNT/Nafion composite electrode toward highly active and robust degradation of octadecylamine and 4-dodecylmorpholine in real high-salinity system, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724042037

16031 Xu Liu, Shiqi Tian, Wenyu Guo, et al., Competing C and N as Reactive Centers for Microsolvated Ambident Nucleophiles CN–(H2O)n=0–3: A Theoretical Study of E2/SN2 Reactions with CH3CH2X (X = Cl, Br, I), J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c01226

16032 Fangfang Li, Xunchao Zhang, Lihua Kang, Theory study on catalytic hydrogenation of CO2 to formic acid over Si, N-doped modified graphene quantum dots supported single atom Fe, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27425

16033 Jinhui Han, Jiajun Wu, Zhiping Liu, Influence of anion structure on Li+ solvation and diffusion in ionic liquid-based electrolyte, and decomposition mechanism of anion, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224012169

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16035 Lina Song, Chunguo Cui, Tiantian Lin, et al., A series of anthracene-derived dyes for Cu2+-assisted CO sensing and bio-imaging: synthesis, performance, and mechanism, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524007315 (Multiwfn was not properly cited!)

16036 Lan-Yu Li, Cheng Hou, Mechanistic insight into the borrowing hydrogen reaction catalysed by Pd MLC catalyst: Unveiling the ligand-to-ligand hydrogen transfer pathway, Org. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qo/d4qo00688g/

16037 Abrar Ul Hassan, Sajjad H. Sumrra, Wardha Zafar, et al., Enhanced nonlinear optical responses of doped superalkali metal salts with fluorinated/non-fluorinated planar boron sheets: A theoretical study, Mod. Phys. Lett. B (2024) https://www.worldscientific.com/doi/full/10.1142/S0217984924504153 (Multiwfn was not properly cited!)

16038 Peter A. C. McPherson, Niamh McKenna, Ben M. Johnston, et al., Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one (“Raspberry Ketone”) Evaluated Using a Computational Chemistry Approach, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02293

16039 Meng Duan, Qianzhen Shao, Qingyang Zhou, et al., Why •CF2H is nucleophilic but •CF3 is electrophilic in reactions with heterocycles, Nat. Commun., 15, 4630 (2024) https://www.nature.com/articles/s41467-024-48949-z

16040 Xin Zhang, Pingping Guan, Hongguang Kang, et al., Theoretical and experimental studies on the electrodeposition of magnesium in 1,3-dimethyl-2-imidazolidinone organic solvent at room temperature, Ionics (2024) https://link.springer.com/article/10.1007/s11581-024-05597-z

16041 Mahmoud A. A. Ibrahim, Al-Shimaa S. M. Rady, Peter A. Sidhom, et al., A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02882

16042 Xiaomei Xu, Fan Yang, Hongmei Yang, et al., Preparation and Tribological Behaviors of Sulfur- and Phosphorus-Free Organic Friction Modifier of Amide–Ester Type, Lubricants, 12, 196 (2024) https://doi.org/10.3390/lubricants12060196 (Multiwfn was not properly cited!)

16043 Basheer Aazaad, Angappan Mano Priya, Rubini Subramani, Environmental implications of oxalic and malonic acids with tropospheric oxidants, J. Phys. Org. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4639

16044 Zhikang Deng, Yongfei Ma, Jinyao Zhu, et al., In situ activation of peroxymonosulfate with bioelectricity for sulfamethoxazole sustainable removal, Environ. Res. (2024) https://www.sciencedirect.com/science/article/pii/S001393512401199X

16045 Xiaobin Zhou, Ting Zou, Dan Wang, et al., Adjusting the phase transition time node of a solid–liquid biphasic solvent based on 2-amino-2-methyl-1-propanol for efficient CO2 capture: Insight into the regulatory effect of aminoethylethanolamine, Sep. Purif. Technol., 352, 128149 (2024) https://www.sciencedirect.com/science/article/pii/S1383586624018884

16046 M. Rezaei-Sameti, P. Kakaei, Evaluating the drug delivery potential of graphene, BC3, and NC3 nanosheets for cyclophosphamide: A computational study analyzing static electric field and solvent effects through DFT, TD-DFT, and NLO techniques, Comput. Theor. Chem., 1237, 114659 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001981

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16048 Xixi Cui, Hongxiu Yuan, Xiaolin Chen, et al., Newly Designed Quasi-intrinsic Photosensitizers for Fluorescence Image-Guided Two-Photon Photodynamic Therapy with Type I/II Photoreactions, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c00191

16049 Gaelle Nassar, Diego Cortés-Arriagada, Luis Sanhueza-Vega, et al., High-Order Commensurate Zwitterionic Quinonoid Phase Induces a Nanoscale Dipole Lattice on Graphene, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c01695

16050 Qiwei Yang, Jinjian Li, Yuting Chen, et al., From pore to process: ultra-efficient SF6/N2 continuous separation using inexpensive robust MOF composites, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4280538/v1

16051 Wenyan Chen, Zhibo Xie, Haichao Chen, Xianfen Wang, Low-Cost Aqueous Electrolyte with MBA Additives for Uniform and Stable Zinc Deposition, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c05430 (Multiwfn was not properly cited!)

16052 Chengkai Mao, Haiyang Shao, Chen Huang, et al., Revealing the Role of Interlayer Spacing in Radioactive-Ion Sieving of Functionalized Graphene Membranes, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424013748

16053 Xianwu Jing, Qiang Wang, Long Xian,, Investigating the Distribution of Potassium Perfluoro (2-Ethoxyethane) Sulfonic Acid in Water/Gas Systems using Molecular Dynamics Method, Croat. Chem. Acta (2024) https://doi.org/10.5562/cca4067

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16057 Veton Haziri, Avni Berisha, Majlinda Haliti, et al., Exploring the mechanism of nerve agent (Tabun and Sarin) adsorption on carbon nanocones: Computational insights, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224012327

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16060 Michal Salava, Fabrication and functionalization of graphene-based materials: comparison between experiment and density functional theory calculations, Bachelor thesis of Ústav nových technologií a aplikované informatiky (2023) https://theses.cz/id/j8avm3/BP_Michal_Salava_Archive.pdf

16061 Can Wang, Chenyang Zou, Cuixia Yao, Zongjin Qu, Theoretical Insights into the Intermolecular Behavior of Hydrocortisone with Two Acceptors, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424050078

16062 Meng Zhang, Jin Li, Jiaqi Li, et al., Detection mechanism and solvent effects of the 3-hydroxy-2-(4-(pyrrolidin-1-yl)phenyl)benzo[g]quinolin-4(1H)-one (PBQ) probe, J. Chin. Chem. Soc. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202400083

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16066 Waqas Akram, Amber Walayat, Waqar Ali Zahid, et al., Rational Design and Engineering of Terminal Functional Groups in Dibenzothiophene-Diphenylamine Small Molecular Electron Donors for Enhanced Photovoltaic Efficiency in All-Small-Molecule Organic Solar Cells, Adv. Theory Simulat. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202400289

16067 Boxue Du, Guoning Sun, Heyu Wang, et al., Hindered phenolic antioxidant grafting on tailoring the DC electrical characteristics of polypropylene cable insulation, High Voltage (2024) https://ietresearch.onlinelibrary.wiley.com/doi/10.1049/hve2.12450 (Multiwfn was not properly cited!)

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16069 Lei Zhuang, Jing Wang, Jianguo Wan, Chuanfu Huang, Why Dipole Moments of HCl-Water Cluster Fail to Determine Acid Dissociation? Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01316f/

16070 Aamir Hassan Shah, Molecular-level Understanding of Electrode-Electrolyte Interface in Hydrogen Evolution Reaction, PhD thesis of UNIVERSITY OF CALIFORNIA (2024) https://escholarship.org/content/qt7863931b/qt7863931b.pdf

16071 Haoze Wang, Xin Gao, Yanqiu Xie, et al., Design and Fabrication of Island-Like CoNi2S4@NiCo-LDH/Biomass Carbon Heterostructure as Advanced Electrodes for High-Performance Hybrid Supercapacitors, Adv. Energy Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202400493

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16074 Pramod Kumar, Rituraj Purohit, Driving forces and large scale affinity calculations for piperine/γ-cyclodxetrin complexes: Mechanistic insights from umbrella sampling simulation and DFT calculations, Carbohyd. Polym. (2024) https://www.sciencedirect.com/science/article/pii/S0144861724005769 (Multiwfn was not properly cited!)

16075 Yang Gao, Bing-Feng Qian, Hua-Tian Shi, et al., Dinitrogen-bridged ruthenium(II) complexes featuring dithiocarbamate ligands, Inorg. Chim. Acta, 570, 122176 (2024) https://www.sciencedirect.com/science/article/pii/S0020169324002676

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16079 Daniel Etiese, Ismail O. Amodu, Henry O. Edet, et al., Novel engineering of single-metals (TM: Cr, Mo, W) chemical tailoring of Pt-encapsulated fullerenes (Pt@C59TM) as dual sensors for H2CO and H2S gases: A theoretical study, Chem. Papers (2024) https://link.springer.com/article/10.1007/s11696-024-03525-z

16080 Yifeng Jiang, Stuart Hayes, Simon Bittmann, et al., Direct observation of photoinduced sequential spin transition in a halogen-bonded hybrid system by complementary ultrafast optical and electron probes, Nat. Commun., 15, 4604 (2024) https://www.nature.com/articles/s41467-024-48529-1

16081 Qiang Wei, Shaobin Wang, Lei Zhao, Jianhua Zou, Modes of occurrence of organically-associated arsenic in Ge-rich coal deposits, Fuel., 371, 132067 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124012158

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16083 Qi Zheng, Chengyao Liang, Jinyang Jiang, Shaofan Li, Understanding Anti-corrosion Mechanisms of the 2,6-dithiopurine (DTP) Inhibitor Molecules on Iron Surfaces, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S221334372401306X

16084 Tingting Wu, Yue Liu, Jing Ye, et al., High performance phenothiazine-based battery materials achieved by synergistic steric blocking and extended conjugation, J. Power Sources, 612, 234779 (2024) https://www.sciencedirect.com/science/article/pii/S0378775324007316

16085 C.Y. Hsu, M.J. Saadh, A.I. Ayesh, et al., Exploring the naproxen adsorption at the surface of iron-decorated C24 fullerene-like nanocages for providing drug delivery insights along with DFT calculations, Diamond Relat. Mater., 146, 111262 (2024) https://www.sciencedirect.com/science/article/pii/S0925963524004758

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16088 Hui-Min Tang, Zheng-Yang Quan, Bo Ding, et al., Solid-State Assembly and Photoluminescent Behavior of 5-(9H-Carbazol-9-yl)isophthalic Acid–Based Molecular Crystals Influenced by Solvents and Organic Counterparts, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00446

16089 Bing Liu, Xiaofang Li, Zhengyang Liu, et al., Iterative Design of Near-Infrared Fluorescent Probes for Early Diagnosis of Alzheimer’s Disease by Targeting Aβ Oligomers, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c00252

16090 Dechen Wang, Yu Zhou, Chunyan Liu, Ying Bao, Solubility Measurement, Model Correlation, and Solvent Effect Analysis of Spectinomycin Dihydrochloride Pentahydrate in Three Binary Solvents, J. Solut. Chem. (2024) https://link.springer.com/article/10.1007/s10953-024-01385-5

16091 Guoqing Cheng, Naoki Komatsu, Diameter-selective extraction of single-walled carbon nanotubes by interlocking with Cu-tethered square nanobrackets, Beilstein J. Org. Chem. (2024) https://www.beilstein-journals.org/bjoc/articles/20/113

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16094 Hejing Sun, New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application, Struct. Chem. (2024) https://link.springer.com/article/10.1007/s11224-024-02348-8

16095 Nandalal Mahapatra, Swaroop Chandra, Nagarajan Ramanathan, et al., Structural Elucidation of N2O Clusters at Low Temperatures: Exemplary Framework Stabilized by π-Hole-Driven N···O and N···N Pnicogen Bonding Interactions, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c01103 (Multiwfn was not properly cited!)

16096 Zhencai Zhang, Zifeng Yang, Ming Jiang, et al., Green and Efficient Synthesis of Biobased Polycarbonates with Tunable Performance via Functionalized Ionic Liquid Catalysts Enhanced by Cation–π Interactions, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c00480 (Multiwfn was not properly cited!)

16097 Stefan Flesch, Luis I. Domenianni, Peter Vöhringer, Primary processes of the archetypal model complex azido(porphinato)iron(III) from ultrafast vibrational–electronic spectroscopy, J. Chem. Phys. 160, 214310 (2024) https://pubs.aip.org/aip/jcp/article-abstract/160/21/214310/3295999/Primary-processes-of-the-archetypal-model-complex

16098 Zhongyu Wei, Long Yu, Yumin Feng, et al., Bioinspired Heterocoordination in Adaptable Cobalt Metal–Organic Framework for DNA Epigenetic Modification Detection, Anal. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c01377

16099 M. Premalatha, K. Anitha, B. Revathi, et al., Delving into 5-Amino-3-(4-chlorophenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile ligand: Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV- Vis), reactivity (ELF, LOL and Fukui), NCI, Molecular docking and in silico ADMET studies by experimental and DFT methods, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012912

16100 Chunchen Yuan, Changbo Jia, Xinyu Zhang, et al., Ligand-Enabled ortho-Selective C–H Olefination of Tertiary Aniline Derivatives, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c01315

16101 Utkirjon Holikulov, Aleksandr S. Kazachenko, Noureddine Issaoui, et al., The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524007662

16102 Lala Adetia Marlina, Aulia Sukma Hutama, Ihsanul Arief, et al., Exploring the potential of metalloporphyrin-like C54N4 fullerene (TM-PC60F) nanoclusters as new drug delivery platform for 5-fluorouracil: A DFT and QTAIM study, Diamond Relat. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0925963524004801

16103 Dongmei Tian, Hui Li, Yan Su, Yang Ji, Theoretical Study on Photo-induced Copper Autoredox Construction of Chiral Amines, Eur. J. Inorg. Chem. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202400168

16104 Zhiwei Liu, Longpeng Peng, Zhaodong Li, et al., Epitope-Shared Hapten Enhancing Antibody Polyreactivity for Simultaneous Immunochromatography of Oxyphenisatin Adulterants, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02855

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16109 Prasanth Palanisamy, Abigail Jennifer G, Elumalai Varathan, Venkatramaiah Nutalapati, Unraveling the Role of Non-Planarity of Free base Porphyrins in Intermolecular Hydrogen Bonding Interactions with Phenols, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024013978

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16129 Tao Gan, Xin Chen, Xuefeng Chu, et al., “Atomic Topping” of MnOx on Al2O3 to Create Electron-Rich, Aperiodic, Lattice Oxygens that Resemble Noble Metals for Catalytic Oxidation, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c03299

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16325 Roqaya Albarakati, Ohoud Al-Qurashi, Zaki Safi, Nuha Wazzan, Nanosheets adsorption and antiviral activity of Favipiravir drug against envelope proteins of yellow fever virus: DFT and molecular docking simulation study, Comput. Theor. Chem., 1238, 114735 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002743

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16348 Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al‑Ibadi, Mohammed L. Jabbar, QTAIM analysis of the bonding in anionic group 6 carbonyl selenide clusters: [Se2M3(CO)10]2- (M=Cr, Mo, W), J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06031-x

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16354 Alexandra A. Sysoeva, Alexander S. Novikov, Mikhail Il'in, Dmitrii Bolotin, Halogen Bonded Associates of Iodonium Salts with 18-Crown-6: Does Structural Flexibility or Structural Rigidity of the sigma-Hole Donor Provide Efficient Substrate Ligation? New J. Chem.(2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj02105c/

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16359 Zdeněk Chval, Ir(I)–Bi(III) Donor–Acceptor Adducts Stabilized by Dispersion Interactions between the Metal Pincer Ligands and Their Possible Self-Assembly Forming Molecular 1D Semiconductors, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c00364

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16410 Yingfeng Zhang, Amesp: Atomic and molecular electronic structure program, Elect. Struct. (2024) https://iopscience.iop.org/article/10.1088/2516-1075/ad5cb5/meta

16411 Marzena Tykarska, Katarzyna Kurp, Sergei Mironov, et al., Tuning of self-organizing and electro-optical behaviour for orthoconic ferroelectric liquid crystal by non-chiral dopants, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224014831

16412 Zhouyu Jiang, Yue Zhang, Cunbin Du, et al., Modulation of Solid-State Fluorescence Properties for Anthracene Chalcone Heterocyclic Compounds by Charge-Transfer Cocrystal Self-Assembly: Molecular Stacking Mode and DFT Analysis, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00641

16413 Yunfei Song, Solubility and Mass Transfer Performance of Ethane and n-Butane in Menthol and Decanoic Acid Deep Eutectic Solvent, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c03895

16414 Palnati Manojkumar, Varukolu Mahipal, Madhavaram Madhavi, et al., Charge Transfer Interaction Dynamics Between 6-Aminoindole and Picric Acid: Synthesis, Spectrophotometric, Characterization, Computational, DNA Binding, and Anticancer Properties, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224001183

16415 Zhuo Quan, Ya-Jun Liu, Mechanistic Investigation into Chemiluminescence from 1,4-Benzoquinone, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c03461

16416 Liwen Zhuang, Yu Chen, Mengqing Liu, et al., Enhancing the solubility of carbamazepine using ionic liquids: An experiment and theoretical calculation, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024017150

16417 Fares Hezam Al-Ostoot, P. Akhileshwari, Vivek Hamse Kameshwar, Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation, Heliyon (2024) https://doi.org/10.1016/j.heliyon.2024.e33814

16418 A. N. Isaev, Nature of the Lithium Bond in H3N···LiHal Complexes (Hal = F, Cl, Br) from Quantum Chemical Calculations, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424700146

16419 Pedro Maximiano, Pedro Simões, Silica aerogel-carbon nanotube composites: Mechanistic insights into condensation reactions, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724050691

16420 Xingye Huang, Jia Guo, Regulating the Photoisomerization of Covalent Organic Framework for Enhanced Photocatalytic Hydrogen Evolution, Chin. J. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202400437

16421 Xiaojuan Ni, Hong Li, Jean-Luc Brédas, Enhanced Organic–Inorganic Electronic Coupling in Two-Dimensional Hybrid Perovskites through Molecular Engineering of Dipolar Pyrene-Based Cations, ACS Materials Lett., 6, 3436 (2024) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.4c00995

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16423 Zhiyu Jia, Jiahui Cao, Wei Chen, et al., Synthesis, Crystal Structure, Fluorescence and Theoretical Calculations of Three Zn(II)/Cd(II) Complexes with Bis-dentate N,N-Quinoline Schiff Base, J. Fluor. (2024) https://link.springer.com/article/10.1007/s10895-024-03786-7

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16426 Gongduan Fan, Chen Lin, Wu You, et al., Cow manure biochar for activation of peroxymonosulfate to degrade 17β-estradiol: Performance and mechanism, J. Mol. Liq., 408, 125427 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224014843

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16428 Ruxue Mu, Xiaopan Wang, Guanhua Wang, et al., A new mechanism of HNO3 from the reaction of NO2, ClO and water molecule in the Gas-Phase and at the Air-Water interface, Chem. Phys. (2024) https://www.sciencedirect.com/science/article/pii/S0301010424002027

16429 Jiao Gao, Colton D Carlson, Javix Thomas, et al., Rotational Spectroscopy of the Acetone-Water Complex: Large Amplitude Motions, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400573

16430 Ke Yuan, Tao Zhang, Li Lv, et al., Intensification Mechanism of Acidic Imidazole-Based Ionic Liquids on the Synthesis of 1,3,5-Trioxane Catalyzed by Sulfuric Acid, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c01576

16431 Zhaofeng Zheng, Ji Fan, Haoyang Wu, et al., High-performance color and fluorescence switching of cotton fabrics via light-induced proton transfer strategy of spiropyran sulfonate molecule, Ind. Crops Prod., 219, 119130 (2024) https://www.sciencedirect.com/science/article/pii/S0926669024011075

16432 Xingran Kou, Wenhui Li, Fei Pan, et al., Regulated the aggregation of bile salts by β-Cyclodextrin and Tangeretin at the oil-water interface for inhibiting lipid digestion, Food Hydrocoll. (2024) https://www.sciencedirect.com/science/article/pii/S0268005X24006544

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16435 Nyanda Madili Malashi, Yusufu Abeid Chande Jande, Nuha Wazzan, et al., Chemical Structure Modification of Brazilin-based Natural Dye with TiO2 Nanostructure Improves Photovoltaic Properties for Maximum Simulated PCE for DSSCs Application., Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S2352492824017379

16436 Jean Ongagna Moto, Abel Idrice Adjieufack, Simon Claude Ndika Ngomb, et al., Deciphering the influence of PdII and PdIV oxidation states on non-standard chemical bonds within bis(jN-heterocyclic carbene) complexes: insights from DFT, RSC Adv., 14, 21075 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra03893b

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16441 Arnab Patla, Jagannath Pal, Ranga Subramanian, Theoretical investigations on the nature of interactions in ions (Li+, Na+, Be2+, Mg2+)-water clusters in the gas phase, Mol. Phys. (2024) https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2372454

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16443 Kidan G. Gebremariam, Fekadu G. Hone, Asfaw Negash, et al., Self-Assembled Monolayer Engineered ZnO Electron Transport Layer to Improve the Photostability of Organic Solar Cells, Energy Fuels (2024) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.4c01558 (Multiwfn was not properly cited!)

16444 Lei Zheng, Zhengsheng Qin, Zihe Liu, et al., Covalent Bond Torsion-Enabled Unique Crystal-Phase Transformation of an Organic Semiconductor for Multicolor Light-Emitting Transistors, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c05219

16445 Shasha Liu, Linghui Sun, Liang Li, et al., Theoretical investigation on the host−guest interactions in enhanced oil recovery, Coll. Surf. A, 699, 134704 (2024) https://www.sciencedirect.com/science/article/pii/S0927775724015681

16446 Yumna Niamat, Junaid Yaqoob, Muhammad Usman Khan, et al., Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06049-1

16447 Fuping Han, Xiao Zhou, Zhaolong Wang, et al., Red-Light Triggered H-Abstraction Photoinitiators for the Efficient Oxygen-Independent Therapy of Hypoxic Tumors, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202408769

16448 Jiahe Chen, Jinfeng Zhao, Effects of substituted chalcogen atoms on excited state proton transfer reaction for 2,5-bis(benzoxazole-2-yl)-thiophene-3,4-diol derivatives: A theoretical study, J. Chin. Chem. Soc. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202400174

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16450 Min Yu, Jian-Qin Yan, Ling-Yang Wang, et al., Integrating Theory with Experimental Studies on the Directed Assembly of Phenforminium 5-Fluorouracilate toward Enhanced In Vitro/Vivo Properties and Synergistic Antitumor Efficacy, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00295

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16452 Himanshu Sharma, Kumar Vanka, In Silico Discovery of a Neutral 2π Aromatic Silicon Aluminum Compound, Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00151

16453 Bin Wang, Shubin Liu, Ming Lei, Frank De Proft, Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202401295

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16462 Diksha Pandey, Sivaranjana Reddy Vennapusa, Stepwise Excited-State Intramolecular Double Proton Transfer in 1,8-Dihydroxynaphthalene-2,7-dicarbaldehyde, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02219

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16468 Surabhi Gupta, Charlotte Cummings, Nicholas R Walker, Elangannan Arunan, Microwave Spectroscopic and Computational Analyses of the Phenylacetylene···Methanol Complex: Insights into Intermolecular Interactions, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01916d/

16469 Wenhao Wang, Daming Feng, Ping Zhang, et al., One-Pot Synthesis of 4-Chloroquinolines via Bis(trichloromethyl) Carbonate and Triphenylphosphine Oxide-Mediated Cascade Reactions of N-Aryl Enaminones, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c00804

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16476 Paulo G. F. Azevedo, Luciano V. Pacheco, Felipe E. M. Carneiro, et al., Thiobenzamide-based ruthenium complexes: chemical reactivity and promising biological investigations against Leukemia cancer cells, Transition Met. Chem. (2024) https://link.springer.com/article/10.1007/s11243-024-00596-5

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16500 Guixiu Wang, Pengyun Yu, Jianping Wang, Structures and dynamics of 8-oxo-7,8-dihydro-2′-deoxyguanosine in neutral and basic aqueous solutions by spectroscopy, J. Chem. Phys., 161, 024201 (2024) https://pubs.aip.org/aip/jcp/article-abstract/161/2/024201/3302135/Structures-and-dynamics-of-8-oxo-7-8-dihydro-2

16501 Berna Nis, Burcak Kaya Ozsel, Yunus Kaya, A des or lttm: Eco-friendly solvent mediums for conversion of biomass to levulinic acid as a key chemical, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224015198

16502 Tao Fei, Youjing Wei, Leyan Xiao, et al., Green extraction of carotenoids from canistel (Lucuma nervosa) pulps using ultrasound-assisted fatty acid-based deep eutectic solvents: Optimization and mechanism, J. Food Comp. Anal. (2024) https://www.sciencedirect.com/science/article/pii/S0889157524005441

16503 Hui Yuan, Pengcheng Xiao, Bruno Semanto, et al., Synovial Lubrication Factors-Recruiting Biomimetic Polyphenolized Hyaluronic Acid for Promoting Cartilage Repair, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202406668

16504 Mezna Saleh Altowyan, Saied M. Soliman, Morsy A.M. Abu-Youssef, et al., New 1D Cd(II) coordination polymer based on L‒arginine ligand; Synthesis, X−ray structure, Hirshfeld analysis, DFT studies, and biological activity, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024017435

16505 Yong-Hang Zhang, Huai-Qian Wang, Hui-Fang Li, et al., Probing the Structural and Electronic Properties of the Anionic and Neutral Tellurium-Doped Boron Clusters TeBnq (n = 3–16, q = 0, −1), J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c00907

16506 Sabriye Yusan, Burak Mumcu, Eduardo A. López-Maldonado, et al., Fabrication and characterization of graphene oxide and reduced graphene oxide decorated diatomite composite materials and their adsorption performance for uranium ions, Radiochim. Acta (2024) https://www.degruyter.com/document/doi/10.1515/ract-2024-0292/html

16507 Junjie Deng, Bowen Zhang, Yuye Zhong, et al., Self-assembled copper herbal carbon dots nanosheets with powerful antibacterial properties: A robust cascade antioxidant nanozyme for scavenging reactive oxygen species, Chem. Eng. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0009250924007784

16508 Yumeng Guo, Lei Hua, Haisong Zhao, et al., Modulating the Excited States of Thermally Activated Delayed Fluorescence Conjugated Polymers by Introducing Hydrogen Bonding into the Acceptor for High-Performance OLEDs, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03149 (Multiwfn was not properly cited!)

16509 Mihály Purgel, Capturing the perfluorobutane sulfonate by bambus[6], calix[6] and pillar[6] derivatives: Determination of stability constants by cellmetry method, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224015307

16510 Jintao Chen, Yueying Liang, Haoyuan Lang, et al., Theoretical Study on the H-atom Abstraction Reactions of Pentanol + HȮ2, Part Ⅰ：Five Branched Pentanol Isomers, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01923g/

16511 Fulin Li, Yonghong Wang, Dong Jiang, et al., Precise recognition for citrus oils deterpenation through multiple interactions with deep eutectic solvents-functionalized porous aromatic frameworks, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724053579

16512 Ming-Xia Du, Ru-Wa Yang, Le-Le Liu, Wen-Kui Dong, Structural and computational insights into two completely unanticipated Cu(II) and Ni(II) complexes derived from a bifunctional salamo-type bis(pyridine)-arm ligand, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024017666

16513 Yun-Hui Wu, Hua-Bei You, Wei-Kai Cui, et al., Monomeric and self-assembled crystal phases of TNBT, Rare Metals (2024) https://link.springer.com/article/10.1007/s12598-023-02588-3

16514 Raul Guajardo-Maturana, Alejandro Vásquez-Espinal, Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Which fits better?. Centered and non-Centered coordination modes of small endohedral Fullerenes, insights from Ti@C28 and Zr@C28, Inorg. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0020169324003347

16515 Yanlin Song, Jun Zhu, The Spin Population Determines whether Antiaromaticity can Increase or Decrease Radical Stability, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01031k/

16516 Sailer S. dos Santos, Vania D. Schwade, Ernesto Schulz Lang, et al., Organotellurium(II) and -(IV) Compounds with Picolinoylbis(thioureas): From Simple 1:1 Adducts to Multimetallic Aggregates, Eur. J. Inorg. Chem., 2024, e202400344 (2024) https://doi.org/10.1002/ejic.202400344

16517 Ting Yao, Hong Chen, Yue Luo, et al., Preparation of β-cyclodextrin-reduced graphene oxide aerogel and its application for adsorption of herbicides, J. Clean. Prod., 468, 143109 (2024) https://www.sciencedirect.com/science/article/pii/S0959652624025587

16518 Kaiqing Sun, Shengzhe Ying, Timing Fang, et al., Revealing the Two-Stage Charging Process in Sulfuric Acid Electrolyte by Molecular Dynamics Simulation, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c01431

16519 Gulibahaer Aimaiti, Yanbo Zou, Yuhua Ma, et al., “Frozen” π-π stacking on perylene diimide molecules induces oxygen vacancies synergistic activation of persulfate towards degradation of tetracycline, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724053415

16520 Jatinder Singh, Vikranth Thaltiri, Richard J. Staples, Jean’ne M. Shreeve, Understanding the Stability of Highly Nitrated Sensitive Pyrazole Isomers, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c01870

16521 Idrees Khan, Tariq Shah, Mudasir Ahmad, et al., Adsorption of thiophene over the transition metal-decorated C2N monolayer: A DFT approach, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224015186

16522 Subrata Mukherjee, Yuma Aoki, Shintaro Kawamura, Mikiko Sodeoka, Ligand-Controlled Copper-Catalyzed Halo-Halodifluoromethylation of Alkenes and Alkynes Using Fluorinated Carboxylic Anhydrides, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202407150

16523 Boshen Zeng, Sian Chen, Xinxin Liu, Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design, Arxiv (2024) https://arxiv.org/pdf/2407.06152

16524 Yangtao Shao, Rongrong Huang, Yan Luo, et al., Hitting Two Birds with One Stone: DPAC Derivatization with o-Carborane Resulted in Improved Photochemical Stability and Enhanced Sensing Performance, Sens. Actuat. B (2024) https://www.sciencedirect.com/science/article/pii/S0925400524010153

16525 Smriti Rekha Boruah, R.N. Dutta Purkayastha, Shubhamoy Chowdhury, et al., Synthesis, structural Characterization, DNA binding ability and luminescent sensing of nitroaromatics by a mononuclear Zinc(II) carboxylate complex, Inorg. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0020169324003384

16526 Chioma G. Apebende, Ismail O. Amodu, Miracle N. Ogbogu, et al., Computational modelling of graphene/aluminum nitride (GP/AlN) hybrid materials for the detection of 2,4 dichlorophenoxyacetic acid (DCP) pollutant, RSC Adv., 14, 21901 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra03345k

16527 Jie Zhu, Shitong Yang, Dejian Shen, et al., Selection of representative molecules of asphalt aromatics based on principal component analysis and hierarchical clustering, Mol. Simulat. (2024) https://www.tandfonline.com/doi/full/10.1080/08927022.2024.2364702

16528 Jun-Yao Shen, Xin-Yi Gao, Wen-Ze Guo, et al., Mechanism and kinetics of polycarbonate synthesized from isosorbide: Identification on the reactivity of terminal groups, AIChE J. (2024) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18529

16529 Chaotun Cao, Naichen Song, Lanyu Zhang, Chenzhong Cao, Interaction between Aromaticity of Rings and NMR Chemical Shifts of 1H and 13C in Resonance-Assisted Hydrogen Bond for 2-Hydroxyl Diaryl Schiff Bases, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602401771X

16530 Dongxu Yi, Yuhang Dong, Minghui Qi, et al., Conformation, Virtual Cocrystal Screening, Synthesis and Determination of Dipyridamole, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024017769

16531 Huaqi Zhang, Yongbin Zou, Xue Hao, et al., Boosting Intermolecular Interactions of Tetrazole and 1,2,4-Oxadiazole Enables Achieving High-Energy Insensitive Materials, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00351

16532 Han Yu, Yan Wang, Chung Hang Kwok, et al., A polymer acceptor with double-decker configuration enhances molecular packing for high-performance all-polymer solar cells, Joule (2024) https://www.cell.com/joule/abstract/S2542-4351(24)00286-1

16533 Ranabir Majumder, Shreya Banerjee, Sayan Paul, et al., Riboflavin-Induced DNA Damage and Anticancer Activity in Breast Cancer Cells under Visible Light: A TD-DFT and In Vitro Study, J. Chem. Inf. Model. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.4c01104

16534 Soumya Ranjan Dash, Kumar Vanka, Unveiling the Inverse Sandwich Complexes of XeO3: A Computational Exploration, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01744

16535 Xin Wang, Anran Yang, Enhancing Oxygen Evolution: Novel Bay-Substituted Perylene Diimide Polymers with Phenol Groups as High-Performance Photocatalysts, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c00842

16536 Jin Hu, Xiaopeng Xing, Xuefeng Wang, Formation of Delocalized Linear M–B–M Covalent Bonds: A Combined Experimental and Theoretical Study of BM2(CO)8+ (M = Co, Rh, Ir) Complexes, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01470

16537 Shuang Yu, Qing Liu, Fen Hong, et al., Crystal Structure-Dependent Evaluation of Chloride Ions Resistance of Iron Passivation Film in Reinforced Concrete at the Nanoscale, J. Build. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2352710224017479

16538 Morten Engsvang, Haide Wu, Jonas Elm, Iodine Clusters in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxyacids and Oxides, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c01235

16539 Kaijie Wang, Shiyu Li, Anqi Yang, et al., Near-Barrierless CO Oxidation Using Phosphotungstic Acid-Supported Single-Atom Catalysts, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c00863

16540 Jo˜ao Victor Serra Nunes, Emanuelle Machado Marinho, Caio Henrique Alexandre Roberto, et al., Synthesis, Vibrational Analysis, Thermal analysis, Quantum-chemical Calculation, Molecular Docking and Dynamics, DMPK and Evaluation of the Antichagasic Potential of a Fluorinated Chalcone, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024016429

16541 Lukang Ji, Zhixia Wang, Ziwei Guo, Yuanyuan Wang, Photoisomerization-modulated supramolecular chirality inversion and energy-transfer efficiency in a cyanostilbene-glutamide-based self-assembly system, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224015344

16542 C Ramírez Martínez, Obtención de modelos QSTR de compuestos aromáticos empleando la teoría de los funcionales de la densidad., PhD thesis of Universidad Autónoma del Estado de Hidalgo (2024) http://dgsa.uaeh.edu.mx:8080/bibliotecadigital/bitstream/handle/231104/4978/ATD368.pdf?sequence=3&isAllowed=y

16543 Shengxian Xian, Ye Xie, Qing Xu, et al., Mechanism insight into the conversion between COS and thiophene during CO2 gasification of carbon-based fuels, Sci. Rep., 14, 15989 (2024) https://www.nature.com/articles/s41598-024-67180-w

16544 Qiming Wu, Zhen Wang, Bo Wang, et al., Energy saving technology design and multiple performance evaluation for the extractive distillation process to recover benzene and isopropanol from wastewater by mixed entrainer, Proc. Safety Environ., 190, 110 (2024) https://www.sciencedirect.com/science/article/pii/S0957582024008632

16545 Tim Kalisch, Philipp C. Brehm, Rainer Streubel, Tricyclic 1,4-Diphosphinines: Local vs. Global Aromaticity, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202400417

16546 Zhen Pu, Xiaoguo Fu, Jianwei Qin, et al., Spectroscopic and Theoretical Insights into H2 Activation on Uranium Monoxide: Homolytic H2 Cleavage Mediated by Intermediate OU(η2-H2), Inorg. Chem., 63, 13304 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01059

16547 Jiangjiang Zhang, Fengli Chai, Jiaan Li, et al., Weakly ionized gold nanoparticles amplify immunoassays for ultrasensitive point-of-care sensors, Sci. Adv. (2024) https://www.science.org/doi/full/10.1126/sciadv.adn5698

16548 Tingbo Wang, Shanshan Dai, Ying Xiong, et al., The morpholine surfactants with corrosion inhibition and antibacterial activity: Experiments and theoretical calculations, Coll. Surf. A, 700, 134784 (2024) https://www.sciencedirect.com/science/article/pii/S0927775724016480

16549 Shilong Shi, Yilin Qin, Runyu Zhang, et al., The effect of di-iso-amyl phosphate on the uranium extraction behavior and mechanisms of tri-iso-amyl phosphate: A new insight via experimental and theoretical approaches, J. Mol. Liq., 409, 125471 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224015289

16550 Shucheng Liu, Jinyu Li, Zhi Hu, et al., Sequential assembly enhanced selectivity on magnetic imprinted polymers for specific capture of naringin: A combination of synergistic dual sites and imprinted effect, Sep. Purif. Technol., 354, 128767 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624025061

16551 Yahui Yin, Ziqi Tang, Weiping Liu, et al., Study on Vapor–Liquid Equilibrium of l-Lysine, l-Arginine, and l-Threonine Aqueous Solutions, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00219

16552 E. Yu. Kaigorodova, G.M. Mamardashvili, I. Yu. Kurochkin, N.Z. Mamardashvili, Influence of supramolecular self-assembly of oppositely charged Co- and Sn-porphyrins on the their spectral-luminescent properties in aqueous and aqueous micellar media of ionic surfactants, Opt. Mater., 154, 115805 (2024) https://www.sciencedirect.com/science/article/pii/S0925346724009881

16553 Kuan Cheng, Yunlu Yin, Ying Wang, et al., Reduction of c-type cytochromes by Fe(II)-ligand under oxic conditions: Roles of Fe(II)-heme complexation and reactive oxygen species, Chem. Geol. 663, 122276 (2024) https://www.sciencedirect.com/science/article/pii/S0009254124003565

16554 Jiayi Liang, Jie Yang, Yunsheng Wang, et al., Efficient photo-induced RTP materials based on phenothiazine and polycyclic aromatic hydrocarbons: Tunable emission color and thermal stimulus response, Sci. China Mater. (2024) https://link.springer.com/article/10.1007/s40843-024-2983-x

16555 Wanfang Feng, Yuyan Hu, Maoqing Wang, Li-Yan Liu, Highly Defective Zirconium-Based Metal–Organic Frameworks for the Efficient Adsorption and Detection of Sugar Phosphates in the Biological Sample, ACS Appl. Mater. Interfaces, 16, 37641 (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c06870

16556 Jingyi Ma, Guona Li, Jinpeng Xue, et al., Rapid Colorimetric Detection of Ca(II) Based on Surface Plasmon Resonance Absorbances of 5-PBA@AuNPs Sensor, ChemNanoMat (2024) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/cnma.202400305 (Multiwfn was not properly cited!)

16557 Yong Zhang, Jianchen Lu, Wuyi Gao, Multiple Interaction Forces Construct Two-Dimensional Self-assembly Kagome Lattices on Au(111), Chin. J. Chem., 42, 2717 (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202400557

16558 Muhammad Khalid, Maria Zafar, Iqra Shafiq, et al., Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores, Mater. Sci. Semicond. Proc., 182, 108695 (2024) https://www.sciencedirect.com/science/article/pii/S1369800124005912

16559 Chao Fan, Chengjun Wu, Liang Luan, et al., Synthesis, single crystal culture, activation energy calculation and HMBC spectrum of 1-methyl-1,2,4-triazole-3-carboxylic acid methyl ester and its positional isomers, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024017253

16560 Cory B. Jenkinson, Shu-Yi Lin, Mary Villarreal, et al., Discovery of Uncommon Tryptophan-Containing Diketopiperazines from Aspergillus homomorphus CBS 101889 Using an Aspergillus nidulans Heterologous Expression System, J. Nat. Prod., 87, 1704 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.4c00113

16561 Mingjun Hu, Daquan Sun, Xingyi Zhu, et al., Molecular-atomic scale insights into polymer-asphalt interactions induced by the oxidation of reactive oxygen species via computational simulation and multifield microscopy characterization, J. Mol. Liq., 409, 125492 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224015496

16562 Yi Xue, Jinfeng Zhong, Xiong Liu, et al., Improved physicochemical properties of bigels produced with ethyl cellulose-based oleogel and moderately deacetylated konjac glucomannan hydrogel, Food Chem., 459, 140429 (2024) https://www.sciencedirect.com/science/article/pii/S030881462402079X

16563 Chunbin Li, Jian Du, Guoyu Jiang, et al., White-light activatable organic NIR-II luminescence nanomaterials for imaging-guided surgery, Nat. Commun., 15, 5832 (2024) https://www.nature.com/articles/s41467-024-50202-6

16564 Chun Cai, Yu Lin, Xianjun Xie, et al., New insights into selective degradation of organic contaminants by Fe3+/persulfate process: Performance, mechanism, and theoretical calculations, Sep. Purif. Technol., 354, 128773 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624025127

16565 Mark V. Kaplanskiy, Maxim L. Kruglov, Aleksandr A. Vanina, Elena Yu. Tupikina, Dynamics of non-covalent interactions during the P–O bond cleavage reaction by ribonuclease A, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01888e/

16566 Nguyen Viet Phong, Nguyen Thi Thuy An, Thi Thanh Le, et al., Hovedulcates A and B, 2,3-dihydrobenzofuran derivatives isolated from the fruits of Hovenia dulcis Thunb. as potential inhibitors of PTP1B and α-glucosidase, J. Mol. Struct., 1318, 139277 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024017939

16567 Fanqi Meng, Lu Sun, Yueying Liu, et al., Theoretical investigation of the reaction mechanism of THP oxidative rearrangement catalysed by BBOX, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01661k/

16568 Ju Liu, Jiongsheng Yang, Xiaojin Shi, et al., Long–cycling lithium–sulfur battery enabled by acrylic modified epoxy soybean oil UV–curing binder, J. Electroanal. Chem., 968, 118502 (2024) https://www.sciencedirect.com/science/article/pii/S1572665724004806

16569 Isaac de A. Matos, Jorge L. Dallazen, Lorenna R. Reis, et al., Targeting Myeloperoxidase Ameliorates Gouty Arthritis: A Virtual Screening Success Story, J. Med. Chem., 67, 12012 (2024) https://pubs.acs.org/doi/full/10.1021/acs.jmedchem.4c00721

16570 Jack Baldwin, Adam Brookfield, George F. S. Whitehead, et al., Isolation and electronic structures of lanthanide(II) bis(trimethylsilyl)phosphide complexes, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/668d80145101a2ffa8e358c3

16571 Xin He, Tian Lu, Chunying Rong, et al., Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties, J. Chem. Theory Comput., 20, 6049 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00697

16572 Ivana S. Veljković, Aleksandra B. Đunović, Dušan Ž. Veljković, Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules, J. Phys. Org. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4649

16573 Fang Liu, Likai Du, Unveiling the energetic complexity of noncovalent interactions in halogenated dimers, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27445

16574 Henry Nicole González-Ramírez, Zeferino Gómez-Sandoval, On the energetic and magnetic stability of potassium atomic clusters doped by yttrium, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01185f/

16575 Umesh Kumar, Deepika Tanwar, Suman Mahala, et al., Nickel complexes bearing quinoline derived NNS donor ligands as catalytic activators for N-alkylation of anilines with alcohols, Chem. Asian J. (2024) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/asia.202400557

16576 Vijay P. Rahane, Ras Baizureen Roseli, Alexander R. Ireland, et al., Highly Stable Red Emissive Organic Semiconductor Materials with Low Amplified Spontaneous Emission Thresholds, Adv. Opt. Mater., 2024, 2400892 (2024) https://doi.org/10.1002/adom.202400892

16577 Jun-Rong Zhang, Sheng-Yu Wang, Weijie Hua, Core Hole Effect to Valence Excitations: Tracking and Visualizing the Same Excitation in XPS Shake-Up Satellites and UV Absorption Spectra, J. Chem. Theory Comput., 20, 6125 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00521

16578 Hongchen Du, Rongkai Pan, Weiwei Huan, et al., THEORETICAL STUDY ON THE MOLECULAR AND CRYSTAL STRUCTURES OF MYRICETIN, Bull. Chem. Soc. Ethiop., 38, 1469 (2024) https://dx.doi.org/10.4314/bcse.v38i5.21

16579 Mohammad Tanvir Ahmed, Debashis Roy, Abdullah Al Roman, et al., Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications, Langmuir, 40, 15332 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c02133

16580 Mengyuan Li, Bin Zhu, Shijun Li, et al., Pd(II) and Cu(III) Complexes of Multiply Fused Pentaphyrin Isomers with Tunable Structures and NIR Absorption, Inorg. Chem., 63, 13392 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01297

16581 Shintaro Ishida, Yusuke Yoshida, Takeaki Iwamoto, Metal-catalyzed valence isomerization of a methylene(thioxo)phosphorane to a thiaphosphirane, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc02147a/

16582 Kateřina Havlíčková, Tetrakoordinované kobaltnaté sloučeniny s Schiffovými ligandy připravenými kondenzací 2-acetylpyridinů a anilinů, Bachelor thesis of UNIVERZITA PALACKÉHO V OLOMOUCI (2024) https://theses.cz/id/hz6m6x/BP_Havlickova_Katerina.pdf

16583 Yibo Deng, Teng Long, Pingyang Wang, et al., Spin-valley-locked Electroluminescence for High-Performance Circularly-Polarized Organic Light-Emitting Diodes, Arxiv (2024) https://arxiv.org/pdf/2407.08499

16584 Xiao Zhang, Qing Xia, Xin Gao, et al., Efficient Synthesis of Organosulfur Compounds via Electrochemical Biomass Conversion, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4674250/v1

16585 Li-juan Cui, Xin-bo Liu, Hui-yu Zhang, et al., InnTl4–nH+ (n = 0∼4): Tetracoordinate Hydrogen in a Planar Fashion? Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01224

16586 Zhenying Pan, Xinyue Liu, Alireza Ashori, et al., Fully upgrade lignocellulose into high-valued nanomaterials and chemicals through one-pot treatment by bio-acid tailored deep eutectic solvents, Chem. Eng. J., 496, 153952 (2024) https://www.sciencedirect.com/science/article/pii/S138589472405441X

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16588 Liangzhou Chen, Wei Lu, Xuyao Qi, Reaction Mechanism of Catalytic Gasification by Calcium-Based Catalysts and Oxidized Coal Residues in Coalfield Fire Zones, Can. J. Chem. (2024) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2024-0087

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16606 Nina N. Chipanina, Bagrat A. Shainyan, Larisa P. Oznobikhina, Nataliya F. Lazareva, The Rivalry between Intramolecular Tetrel Bonds and Intermolecular Hydrogen Bonds in (O−Si) Chelates of N-Silylmethylamides and -ureas. A Theoretical Study, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400410

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16677 Zhiwen Guan, Fen Jiao, Lin Zhang, Tao Wei, Enhanced flotation separation of barite and fluorite using tetrasodium iminodisuccinate (IDS) as a biodegradable fluorite depressant: Experiments and DFT calculations, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624025863

16678 Ruzhen Zhao, Manxing Huo, Qifeng Wei, Xiulian Ren, Using hydrogen bond to promote the ionization of benzene sulfonamide for extracting Li+, J. Environ. Chem. Eng., 12, 113623 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724017536

16679 Qi Zhang, Yali Wang, Lili Zhao, et al., A Comparative Study of the Stability, Transport, and Structure–Activity Relationship of Round Scad Derived Peptides with Antineuroinflammatory Ability, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c03029

16680 Chengcheng Yang, Wen Deng, Fei Li, et al., Synthesis of a pH/temperature bi-response gallic acid magnetic imprinted polymer for extracting natural product from Galla chinensis, J. Chromat. A, 1731, 465193 (2024) https://www.sciencedirect.com/science/article/pii/S0021967324005673

16681 Steven Knerr, Erica Brendler, Robert Gericke, et al., Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers, Crystals, 14, 662 (2024) https://www.mdpi.com/2073-4352/14/7/662

16682 Jyoti Singh, Purva Dua, Gopalan Rajaraman, Prasenjit Ghosh, Directly accessing the alkyne-aldehyde-amine (A3) coupling catalytic cycle using molecular gold(I) acetylide complexes for synthesizing propargylamines and amino indolizines, Mol. Catal., 565, 114387 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124005686 (Multiwfn was not properly cited!)

16683 Lina Ai, Junjiang Guo, Hong Chen, et al., Degradation of Isotianil in Water and Soil: Kinetics, Degradation Pathways, Mechanisms, and Ecotoxicity Assessments, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02517

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16686 Xinyi Liu, Xiaoye Zhang, Zhanfeng Li, et al., Chlorine-Substituent Regulation in Dopant-Free Small-Molecule Hole-Transport Materials Improves the Efficiency and Stability of Inverted Perovskite Solar Cells, Trans. Tianjin Univ. (2024) https://link.springer.com/article/10.1007/s12209-024-00401-5

16687 Hongxiang Zhang, Lihong Wei, Yuewen Sun, et al., Brønsted Acid Site Catalytic Role in Methane Dehydroaromatization over Mo/HZSM-5., ACS Catal., 14, 11591 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c02300

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16689 Nuttapong Chantanop, Teerapat Itsoponpan, Atthapon Saenubol, et al., Oligocarbazole modified hybridized local and charge transfer emitters for efficient solution-processed deep blue organic light-emitting diodes, Dyes Pigments, 230, 112349 (2024) https://www.sciencedirect.com/science/article/pii/S0143720824004145

16690 M. Hamsaveni, Ruthu Ramachandra Hegde, B. Sahana, et al., Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies, J. Mol. Struct., 1318, 139367 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018830

16691 Hasnain Mehmood, Muhammad Haroon, Tashfeen Akhtar, et al., Exploring the Optical Properties of Novel N-Benzylated Thiazoles Based Chromophores: Spectroscopic Insights and Computational Analysis, Synth. Metals (2024) https://www.sciencedirect.com/science/article/pii/S0379677924001632 (Multiwfn was not properly cited!)

16692 Ning Ding, Qi Sun, Xudong Xu, 1-Trinitromethyl-3,5-dinitro-4-nitroaminopyrazole: Intramolecular Full Nitration and Strong Intermolecular H-Bonds toward Highly Dense Energetic Materials, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c00590

16693 Zi-Han Gao, Lianshe Fu, Gui-Ying Dong, Cong-li Qin, Two robust Zn-CPs as multiresponsive turn-on fluorescent sensors for the detection of five quinolone antibiotics, J. Mol. Struct., 1318, 139339 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018556

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16695 Breyson YARANGA CHAVEZ, Estudio DFT-TD-SCF, docking y dinámica molecular del proceso de copigmentación de antocianinas, ácidos orgánicos y el resveratrol. El uso del poliaspartato como agente encapsulante, Thesis of Universidad Nacional Mayor de San Marcos (2024) https://cybertesis.unmsm.edu.pe/backend/api/core/bitstreams/447f01f0-f883-4c36-b34f-9ef7c01f9f50/content

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16697 Jia-Qi Wang, Meng-Qi Zhou, Di-Feng Yang, et al., Integrating Polyoxometalates and Silver Clusters into Atomically Precise Molecular Heterojunction, Small (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202404290

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16699 Lidan Zhang, Lili Li, Rongyu Wang, et al., Synthesis of a cysteine functional covalent organic framework via facile click reaction for the efficient solid phase extraction of substituted p-phenylenediamine-derived quinones, J. Chromat. A., 1731, 465195 (2024) https://www.sciencedirect.com/science/article/pii/S0021967324005697 (Multiwfn was not properly cited!)

16700 Nada A. Khaled, Medhat A. Ibrahim, Neama A. Mohamed, et al., DFT studies on N-(1-(2-bromobenzoyl)-4-cyano-1H-pyrazol-5-yl), Spectrochim. Acta A, 323, 124864 (2024) https://www.sciencedirect.com/science/article/pii/S1386142524010308

16701 Xin Wang, Zhihao Niu, Qingzhong Li, Steve Scheiner, Strong Triel Bonds with Be as Electron Donor, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c02186

16702 Kumaran Ma, T. Sivaranjani, S. Suresh, S. Periandy, et al., Investigation of the molecular structure of CHBP, biological activities and SARS-CoV-2 protein binding interaction by molecular and biomolecular spectroscopy approaches, Spectrochim. Acta A, 322, 124853 (2024) https://www.sciencedirect.com/science/article/pii/S1386142524010199 (Multiwfn was not properly cited!)

16703 Huanxin Li, Xin Ding, Hongkun Zhao, Abolghasem Jouyban, Investigation on itraconazole solubility in aqueous solutions based on models, solvent effect, thermodynamic analysis and quantum chemical calculations, J. Chem. Thermodyn., 197, 107349 (2024) https://www.sciencedirect.com/science/article/pii/S0021961424001022

16704 Xiang-Zhao Zhu, Song-Hua Chen, Jia-Bei Xu, et al., Unveiling the Twisted Aromatic Donor Effect on the Nonlinear Response of D-π-A Type Malononitrile-Derived Chromophores, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202402023

16705 Hong Tu, Ying Xu, Shun-shun Chen, et al., Screening of Ultra-Efficient Visible Light Catalysts via Material Modification to Activate Electron Polarization Inside the Material, Adv. Energy Sust. Res. (2024) https://onlinelibrary.wiley.com/doi/10.1002/aesr.202400175 (Multiwfn was not properly cited!)

16706 Xi Wang, Libin Chen, Yule Yan, et al., Topological structures and adsorption properties of the [Fe4S4] clusters, Phys. Scripta (2024) https://iopscience.iop.org/article/10.1088/1402-4896/ad6244

16707 Yuqing Gu, Siyi Wu, Zhewen Luo, et al., Oppositely-charged silver nanoparticles enable selective SERS molecular enhancement through electrostatic interactions, Spectrochim. Acta A, 322, 124852 (2024) https://www.sciencedirect.com/science/article/pii/S1386142524010187

16708 Yanwei Gong, Guixiang Li, Yukun Pan, et al., Atomic oxygen erosion mechanism of polyimide via reactive molecular dynamics simulation and density functional theory calculation, Polym. Degrad. Stab., 228, 110928 (2024) https://www.sciencedirect.com/science/article/pii/S0141391024002726

16709 Yuanchen Zhu, Gang Liu, Zhenying Cui, et al., Effect and mechanism of ionic liquid-polymer composite coating on enhancing hydrogen embrittlement resistance of X80 pipeline steel for hydrogen blended natural gas transportation, Int. J. Hyd. Energy, 80, 1305 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924027629

16710 Wenya Zhou, Linrong Chen, Haoze Li, et al., Membrane Disruption-Enhanced Photodynamic Therapy against Gram-Negative Bacteria by a Peptide-Photosensitizer Conjugate, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c05443

16711 Mohammadmehdi Moradkhani, Yunes Abbasi Tyula, Yosra Moradkhani, Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides, Comput. Theor. Chem., 1239, 114779 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003189

16712 Zeyu Lu, Jinyang Jiang, Han Wang, et al., Nature-Inspired Low Carbon Building Materials With Lightweight, Strong and Tough Properties by Tailoring Hierarchically Porous Structure, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4722816/v1

16713 Vanessa Labet, Antoine Geoffroy-Neveux, Mohammad Esmaïl Alikhani, How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-4612227/v1

16714 Kai Qi, Hao Qi, Muhan Wang, et al., Chiral inversion induced by aromatic interactions in short peptide assembly, Nat. Commun., 15, 6186 (2024) https://www.nature.com/articles/s41467-024-50448-0

16715 M.A. Krestyaninov, A.M. Kolker, Structure and interactions of CO2 with reline (a 1:2 choline chloride – Urea mixture) according to quantum chemical calculations and molecular dynamics simulation, J. Mol. Liq., 410, 125603 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224016623

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16717 Jianfang Cao, Xinyu Chen, Xue Ma, et al., Theoretical Study on Photophysical Properties of Thiophene-Fused-Type BODIPY Series Molecules in Fluorescence Imaging and Photodynamic Therapy, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01346h/

16718 Shradha Lakhera, Meenakshi Rana, Vivek Dhuliya, et al., Enhanced nonlinear optical and optical limiting responses of 7-diethylamino-4-methyl coumarin functionalized with silver nanoparticles: A combined experimental and DFT study, J. Photochem. Photobiol. A, 457, 115910 (2024) https://www.sciencedirect.com/science/article/pii/S1010603024004544

16719 Nepolraj Amaladoss, Venkateswaramoorthi Ramasamy, Krishnasamy Kuppusamy, Single crystal, conformational, quantum reactivity, hirshfeld surface, molecular interactions, ADMET, and molecular docking investigations on HIV-1 site of 3-isopropyldiphenyl-1-(2-(thiophen-2yl)acetyl)piperidin-4-one, J. Mol. Struct., 1318, 139352 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018684

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16722 St`eve–Jonathan Koyambo-Konzapa, Samar O. Aljazzar, Gilbert Yvon Mbesse Kongbonga, et al., Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo-2-phenylethylidene)indolin-2-one, J. Mol. Liq., 410, 125609 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224016684

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16736 Ahmed H. Bakheit, Hatem A. Abuelizz, Rashad Al-Salahi, Crystallographic Analysis, Hirshfeld Surface Investigation, and DFT Calculations of 2-Phenoxy-triazoloquinazoline molecule: Implications for Drug Design, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024019525

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16762 Minghu Han, Yuling Zhao, Yongchun Guo, et al., Arylimidazole-terminated phenylene ethynylene molecules as organic luminescent materials, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024019707 (Multiwfn was not properly cited!)

16763 D.I. Mendoza-Castillo, J.C. Tapia-Picazo, G. Manso-Tápanes, et al., Surface properties of activated carbon fibers obtained from polyacrylonitrile and methyl acrylate: Experimental and simulation studies for lead and acid blue 25 dye adsorption from water, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224016805

16764 Yafeng Yang, Kai Chen, Xiaotong He, et al., Nanoscale Gambogic Acid Liposomes for NIR-II Photoacoustic Imaging and Photothermal-Chemo Tumor Therapy, ACS Appl. Nano Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsanm.4c02918

16765 Xin Xin, Wei Shi, Rulin Jia, et al., A theoretical elucidation of the role of explicit solvent in the excited-state double proton transfer process for 2,4-Bisimidazolylphenol, J. Mol. Struct., 1318, 139328 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018441

16766 M. Rezaei Sameti, M. Torkashvand, Theoretical evaluation of C24 nanocage functionalization with protons for enhanced sulfacetamide drug delivery: A DFT study with non-covalent interaction analyses, J. Mol. Struct., 1318, 139298 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018143

16767 Hongyi Chen, Zunyun Jiang, He Tong, et al., Discovery of Novel Acethydrazide-Containing Flavonol Derivatives as Potential Antifungal Agents, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02654

16768 Yu Hu, Yaochen Zhu, Yuhua Lai, et al., Examination of Nafion membrane performance with acid–base functionalized graphene oxide, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01526f/

16769 S. Sindhuja, M. Karnan, R. Gayathri, M. Kavimani, et al., Non-Covalent Interaction, Topology, Molecular Properties, Spectral and Quantum Chemical analysis of 2,5-Dinitrophenol, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224001560 (Multiwfn was not properly cited!)

16770 Huanbo Wang, Yuan Fu, Yue Liu, et al., Synthesis of Dynamic Polyurethanes by Utilizing Low-Transition-Temperature Mixtures of Pyrogallol and Poly(ethylene glycol), ACS Appl. Polym. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsapm.4c00874

16771 Shuyu Zeng, Guanyu Chen, Junlin Huang, et al., Boosting C3H8/C2H6/CH4 Separation Performance by an Aluminum-Based Nanoporous Metal–Organic Framework with Densely Hydroxyl-Functionalized Surface, ACS Appl. Nano Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsanm.4c02711

16772 Lindiomar Borges de Avila Junior, CHAVEAMENTO RESISTIVO UTILIZANDO UM CRISTAL LÍQUIDO COLUNAR COMO CAMADA ATIVA, Dissertation of UNIVERSIDADE FEDERAL DE SANTA CATARINA (2024) https://repositorio.ufsc.br/bitstream/handle/123456789/254986/PFSC0444-T.pdf?sequence=-1

16773 Quanjie Zhong, Simple and effective descriptor for measuring the nonlinear optical responses of atomic clusters, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66a22ec501103d79c5a360dd

16774 Hanghong Fan, Jie Tang, Hongwei Yang, Guangbin Cheng, Azo Pyrazole Carboxylic Derivatives for Potential Energetic Materials, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00568 (Multiwfn was not properly cited)!

16775 Xiaoqin Hai, Jiaxiao Niu, Tingze Ren, et al., Rhamnolipids-based bio-supramolecular solvents as green and sustainable media for extraction of pyrethroid insecticides in water and food matrices, J. Chromat. A, 1731, 465215 (2024) https://www.sciencedirect.com/science/article/pii/S0021967324005892

16776 Kai-Wen Liu, Jia-Le Li, Xi-Ling Xu, et al., Pentacoordinated pyramidal structures and bonding properties of WN10−/0: anion photoelectron spectroscopy and theoretical calculations, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02262a/

16777 TongXia Jin, Kai Zeng, Xin Zhang, et al., Efficient Self-Sorting Behaviours of Metallacages with Subtle Structural Differences, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202409878

16778 Rui Li, Shiang Zhang, Hao Zhang, et al., Customizing Aniline-Derived Molecular Structures to Attain beyond 22% Efficient Inorganic Perovskite Solar Cells, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202410600

16779 Cunshi Wang, Jianzhong Zhu, Gongkui Xiao, et al., Effect of water on CO2 capture and phase change in non-aqueous 1,4-butanediamine/ethylene glycol biphasic absorbents: Role of hydrogen bond competition, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724057206 (Multiwfn was not properly cited!)

16780 Nivetha GF, V. Vetrivelan, M. Prasath, Enhancing therapeutic efficacy and safety profile of Favipiravir through noble metal loaded silica nanocomposites: A quantum chemical and molecular docking study for COVID-19 treatment, J. Organomet. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0022328X24002869

16781 Zuping Xiong, Jianyu Zhang, Ziteng Zhang, et al., Activating Electronic Delocalization: Through-Space Lone-Pair Interactions versus Hydrogen Bonding, ACS Materials Lett., 6, 3941 (2024) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.4c01182 (Multiwfn was not properly cited!)

16782 Shiyin Wang, Daojie Yang, Haichao Liu, et al., Excimer-Induced Efficient Luminescence by Discrete Intermolecular π–π Stacking of Naphthalimide-Based Dimer, ChemPhotoChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202400097

16783 Maolin Li, Yujie Yuan, Wesley Harrison, et al., Asymmetric photoenzymatic incorporation of fluorinated motifs into olefins, Science, 385, 416 (2024) https://www.science.org/doi/abs/10.1126/science.adk8464

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16785 Xuequan Jing, Meina Guo, Jiarong Li, et al., An Eu (III)-functionalized covalent organic framework fluorescent probe for specific detection of Flumequine based on pore restriction and antenna effect, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524010503

16786 Wenfei Cai, Xiefei Zhu, Reeti Kumar, et al., Catalytic Pyrolysis of Biomass Waste using Montmorillonite-Supported Ultrafine Iron Nanoparticles for Enhanced Bio-Oil Yield and Quality, Green Energy Res. (2024) https://www.sciencedirect.com/science/article/pii/S2949720524000390

16787 Zhengjun Fang, Xinhua Zhang, Feng Wu, et al., Substituent effects in 2-hydroxybenzophenone-based ultraviolet absorbers, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224016891

16788 Peng Zhao, Tong Li, Donghui Wei, et al., Synthesis, Photophysical and Electrochemical Properties of Spiro-Phosphonium Compounds, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c02651

16789 Kai Xing, Xiaoyuan Liu, Chengshan Ji, Jing Li, Pore-coordination sphere facilitated ratiometric fluorescent detection of organic amines in a substitutional metal−organic matrix, Mater. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qm/d4qm00523f/

16790 Xiaowei Wu, Zeming Fang, Xiaotao Zhu, et al., Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation, Polym. Eng. Sci. (2024) https://4spepublications.onlinelibrary.wiley.com/doi/abs/10.1002/pen.26884

16791 VICTOR HUGO MALAMACE DA SILVA, CARACTERIZAÇÃO TEÓRICO-EXPERIMENTAL DO LIGANTE XANTATO E SEUS COMPLEXOS DE CHUMBO (II), Dissertation of UNIVERSIDADE FEDERAL FLUMINENSE (2021) https://app.uff.br/riuff/bitstream/handle/1/23377/TCC-Victor_Malamace.pdf?sequence=1

16792 Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06081-1

16793 Silvana Carina Pamies, Nélida María Peruchena, Andre Nicolai Petelski, et al., Probing Self-Assembly of Ammeline in Chloroform and Aqueous Media: Interplay Between Hydrogen Bonding Diversity and Dimerization, ChemPlusChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.202400436

16794 Noah B Jaffe, The Big Dissertation On Small Beryllium Clusters, PhD dissertation of Emory University (2019) https://www.proquest.com/docview/3066620752/fulltextPDF/CF705E1FDB9F41DFPQ/1?sourcetype=Dissertations%20&%20Theses

16795 Molecular simulation-based assessing of a novel metal-organic framework modified with alginate and chitosan biopolymers for anionic reactive black 5 and cationic crystal violet pollutants capture, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624027254

16796 Panpan Zang, Youjun Wu, Rongrong Xia, et al., Thermally Activated Delayed Fluorescence Hosts Based on Carbazole and Quinazoline Derivatives for Red Organic LEDs, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824004285

16797 Ping-yao Gan, Xiao Huang, Wen-Bo Liu, et al., External Electric Field Driven Conformations Transition between Lithium Salt and Electride-like Molecule: Intriguing NLO Switches in Li@Corannulene, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp04595a/

16798 Umar Mukhtar, Hafeez Anwar, Yasir Jamil, Javed Iqbal, Design and study of novel benzodithiazole-based hole transport materials for improved performance of perovskite solar cells: A DFT approach, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724017953 (Multiwfn was not properly cited!)

16799 Xucong Zhou, Xin Wang, Xixi Cui, et al., Effect of number of intramolecular double bonds on photophysical properties and ESIPT processes for Cha-NH2 and its derivatives: A theoretical study, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224016994

16800 Anna M. Cheranyova, Lev E. Zelenkov, Sergey V. Baykov, et al., Intermolecular Metal-Involving Pnictogen Bonding: The Case of σ-(SbIII)-Hole···dz2[PtII] Interaction, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01570

16801 Junyan Ma, Mingtao Zhao, Xiangtao Kong, et al., An innovative dual-organelle targeting NIR fluorescence probe for detecting hydroxyl radicals in biosystem and inflammation models, Bioorg. Chem., 151, 107678 (2024) https://www.sciencedirect.com/science/article/pii/S0045206824005832

16802 Maria Mazhar, Areeba Asif, Nimra Maqsood, et al., Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study, Struct. Chem. (2024) https://link.springer.com/article/10.1007/s11224-024-02365-7

16803 T. D. Moseev, E. A. Nikiforov, A. N. Tsmokalyuk, et al., Nucleophilic substitution of hydrogen (SNH) in 1,2,3-triazole 1-oxides in the synthesis of pentafluorophenylated azaheterocycles, Russ. Chem. Bull. (2024) https://link.springer.com/article/10.1007/s11172-024-4283-x

16804 Yuxuan Zhang, Weidong Wu, Bin Chen, Exploring the influence of external electric fields on the catalytic pyrolysis of oil shale kerogen molecules, Int. Commun. Heat Mass Transfer, 158, 107838 (2024) https://www.sciencedirect.com/science/article/pii/S0735193324006006

16805 Letian Wang, Yucong Liao, Shengqiu Zhao, et al., Highly durable anion exchange membranes with sustainable mitigation of hydroxide attacks for water electrolysis, Int. J. Hyd. Energy, 81, 964 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924030532

16806 Farideh Pahlavan, Harpreet Kaur, Laura K.G. Ackerman-Biegasiewicz, et al., Application of algal biochar to prevent leachate of heavy metals from mine tailings, Res. Cons. Recycl., 210, 107810 (2024) https://www.sciencedirect.com/science/article/pii/S092134492400404X (Multiwfn was not properly cited!)

16807 Mariana Rocha, Aamer Saeed, Diego M. Gil, et al., Crystal Engineering with Novel Antipyrine Derivatives: Insights from X-ray Diffraction, Hirshfeld Surface Analysis, and DFT Calculations on Intermolecular Interactions, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024019665

16808 S. A. Adonin, P. A. Abramov, A. S. Zaguzin, A. S. Novikov, Mixed-Ligand Chloride Complex of Co(II) withE-2-(((4-Iodophenyl)Imino)Methyl)Phenol: Crystal Structure and Features of Halogen Bonding in a Solid, J. Struct. Chem. (2024) https://link.springer.com/article/10.1134/S0022476624070126

16809 Stève-Jonathan Koyambo-Konzapa, Mohammed H. Geesi, Ali Oubella, et al., Computational and experimental characterisation of a new (R)-camphor-Thiazolidinone derivative: A combined approach for structure optimisation and activity prediction, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S016773222401674X

16810 Hui Zhang, Xinyu Du, Yongjiang Liu, et al., Fused Triazole-Tetrazine Assembled with Different Functional Moieties: Construction of Multipurpose Energetic Materials, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c01261

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16813 M. Vennila, A. Senthil, T. Bharanidharan, R. Shahidha, et al., Structural characterization, electronic properties in solvents, Hirshfeld, topological and biological investigation on Imiquimod – An immunomodulator agent, J. Photochem. Photobiol. A (2024) https://www.sciencedirect.com/science/article/pii/S1010603024004611

16814 Kaikai Liu, Shaohui Zheng, The importance of enhancing D-D and A-A stacking simultaneously for the balance of hole and electron mobility of small molecule single-component organic solar cells, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400597

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16818 Long Jiao, Yuwei Li, Mingyu Tian, et al., Novel Halogenated Curcumin-Mediated Photodynamic Inactivation for the Preservation of Small Yellow Croaker (Larimichthys polyactis), J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c03885 (Multiwfn was not properly cited!)

16819 Jianfang Cao, Tianci Zhang, Xinyu Chen, et al., The controllable of BODIPY dimers without installing blocking groups as both fluorescence and singlet oxygen generators, Smart Molecules (2024) https://doi.org/10.1002/smo.20240023

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16830 Yinsheng Zhao, Peng Jin, Understanding intermediates adsorption in oxygen reduction/evolution reactions from the local aromaticities of catalyst sites, Appl. Surf. Sci., 672, 160843 (2024) https://www.sciencedirect.com/science/article/pii/S0169433224015563

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16834 Ji-Feng Yang, Wan-Li You, Deng You, et al., Theoretical analysis of naproxen reaction with sulfate and hydroxyl radicals in the aqueous phase: investigating reactive sites and reaction kinetics, Chemosphere (2024) https://www.sciencedirect.com/science/article/pii/S0045653524018472

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16837 Raul Sheldon Pinto, Rakesh Choubisa, Twisted electron impact elastic cross sections of polyatomic molecules: All active electron multicentered approach, Arxiv (2024) https://arxiv.org/pdf/2407.19801

16838 Long Zhao, Xin Xing, Yusheng Xiao, et al., Determination of 1,4-Diethoxybenzene Solubility in 12 Monosolvent Systems at Multiple Temperatures from 278.15 to 318.15 K, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00215

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16841 Munazza Idrees, Muhammad Usman Khan, Junaid Yaqoob, et al., Molecular modeling of B24O24 scaffolds for the electrochemical sensing and detection of nitrosourea and hydroxyurea drugs: Insight from DFT calculations, Mod. Phys. B (2024) https://www.worldscientific.com/doi/abs/10.1142/S0217984924504943 (Multiwfn was not properly cited!)

16842 Youhai Liu, Fusheng Yang, Wenquan Zhang, et al., High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties, RSC Adv., 14, 23672 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra03233k

16843 Wenxi Song, Na Wang, Ao Li, et al., Multi-component Crystal Strategy for Improving Water Solubility and Antifungal Activity of Climbazole, Pharm. Res. (2024) https://link.springer.com/article/10.1007/s11095-024-03748-5

16844 Yunhe Jin, Wenquan Zhang, Qinghua Zhang, A comparative study of fluorodinitromethyl (FDN): Is it better for stability? Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003359

16845 Muniba Anwar, Raheela Sharafat, Muhammad Ans, Javed Iqbal, End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells, Opt. Quantum Elect. (2024) https://link.springer.com/article/10.1007/s11082-024-07196-8

16846 Jiaming Xu, Heng Zhang, Jinmao Ma, et al., A polystyrene resin in situ supported PANI/Fe3O4 composite as a heterogeneous Fenton catalyst for the efficient degradation of tetracycline in water, J. Mater. Chem. A (2024) https://pubs.rsc.org/en/content/articlelanding/2024/ta/d4ta03613a/

16847 Ze-Jiang Xu, Wang Luo, Hua-Kai Li, et al., Multiaxial Multiferroicity with Large Spontaneous Polarization in a Hydroxyl-Modified Quinuclidinium Gallium(III) Chloride, Chem. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c01665

16848 Wengang Liu, Xudong Chen, Wenbao Liu, et al., Impact and mechanism of bisphosphonate depressant 1-hydroxypropane-1,1-diphosphonic acid on flotation decalcification of dolomite-rich magnesite ore, Int. J. Mining Sci. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S2095268624000855

16849 Xiaohong Zhou, Qian Zhu, Anqi Zheng, et al., De novo design of covalent bonding peptides for target protein, hLife (2024) https://www.sciencedirect.com/science/article/pii/S294992832400066X (Multiwfn was not properly cited!)

16850 Xuan Luo, Zihan Huang, Kejian Huang, et al., Metabolic characteristic profiling of 1-amino-3,3-dimethyl-1-oxobutan-2-yl-derived indole and indazole synthetic cannabinoids in vitro, J. Pharm. Biomed. Anal. (2024) https://www.sciencedirect.com/science/article/pii/S0731708524004254

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16853 Mohammad Almasi, Razieh Sadat Neyband, Exploring Structure–Property Relationships in Eucalyptol and 1-Alkanol Mixtures: A DFT and Experimental Study, Int. J. Thermophys., 45, 116 (2024) https://doi.org/10.1007/s10765-024-03414-3 (Multiwfn was not properly cited!)

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16857 Qing Wang, Jiale Peng, Li Sun, Zhen Liu, Unraveling the mechanism of substrate-induced reactivity change in the trimerization of isocyanates: A comprehensive DFT study, Mol. Catal., 566, 114391 (2024) https://www.sciencedirect.com/science/article/pii/S246882312400573X

16858 Zhihao Lin, Guangyang Liu, Bin Sheng, et al., Capture and removal of nanoplastics using ZIF-derived defective nanoframework: Structure-performance correlation, theoretical calculation and application, Nanotoday, 58, 102418 (2024) https://www.sciencedirect.com/science/article/pii/S1748013224002743

16859 G. Vengatesh, R. Ganapathi Sundaram, N. Punitha, Menadione sodium bisulfite as an efficient anti-corrosion additive for mild steel in acid corrosion: Electrochemical, surface morphological and theoretical studies, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224017124

16860 Krishna Pandey, Priyanka Das, Prachi Bhatia, et al., Insights into Structural and Energetic Features of 3,5-Dinitropyrazole-4-carboxylic Acid and Its Energetic Salts, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00780 (Multiwfn was not properly cited!)

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16869 Ruzheng Wang, Lin Cao, Wei Wang, et al., Construction of Smart Coatings Containing Core–Shell Nanofibers with Self-Healing and Active Corrosion Protection, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c09260

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16884 Areeg Sajjad, Sehrish Sarfaraz, Khurshid Ayub, Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study, ACS Appl. Nano Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsanm.4c03815

16885 Levie Mweene, Chitalu Chipili, Jeanne Pauline Munganyinka, et al., Experimental, benchmarks and theoretical investigations into the complexation of chalcopyrite and silica with guar gum and beneficiation of a siliceous copper ore using polyethylene oxide as a silica depressant, Miner, Eng., 216, 108874 (2024) https://www.sciencedirect.com/science/article/pii/S0892687524003030

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16889 Wencheng Li, Zhijun Cao, Jiaman Peng, et al., An Insight into the Mechanism of Alkyl Side-Chain Engineering of BTCN on Its Photovoltaic Properties─A Theoretical Study, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c02780

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16897 Ali A Khairbek, Maha I. Al-Zaben, Ralph Puchta, et al., Investigation of Huisgen's Noble metal catalyst click reaction mechanism for the synthesis of 1,4-disubstituted 1,2,3-triazoles, Mol. Catal., 566, 114412 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124005947

16898 Elizete Ventura, Gessenildo Pereira Rodrigues, Ezequiel Fragoso Vieira Leitão, Silmar Andrade do Monte, Theoretical Study of an Authentic Hydrocarbon Ion Pair, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c04914

16899 Ruzhao Chen, Xiaoyu Zhou, Xianfang Xu, Zhuofeng Ke, The mechanism of PNN-Mn-catalyzed asymmetric hydrogenation of 3H-indole, Mol. Catal., 566, 114422 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124006047

16900 Sanjukta Zamindar, Sukdeb Mandal, Manilal Murmu, et al., Energy-efficient synthesis along with in-depth insight into anticorrosion behavior of double-armed phenylenebis(azanylylidene)bis(methanylylidene) derivatives: A symphony of green defense unveiling the 4E synergy, J. Ind. Eng. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S1226086X24005045 (Multiwfn was not properly cited!)

16901 Bahjat S Hameed, Faeq A. AL-Temimei, Hamid I Abbood, Insights into 5-fluorouracil anti–cancer drug encapsulation within the pristine and palladium-doped carbon, silicon-carbide, and germanium-carbide nanotubes: A DFT investigation for advanced nanomedicine applications, Mater. Sci. Semicond. Proc., 183, 108746 (2024) https://www.sciencedirect.com/science/article/pii/S1369800124006425

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16903 Qing Liu, Chengbo Liu, Meng Wang, et al., Advancing Understanding of Polymer-Based Superplasticizers for Diverse Concrete Applications: Insights from Quantum Chemistry and Nanoscale Adsorption Behavior, Cement Conrete Comp. (2024) https://www.sciencedirect.com/science/article/pii/S0958946524002634

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16906 Shubhankar Ghorai, Shalini Dasgupta, Animesh Mukherjee, et al., An Integrated Polysaccharide Hydrogel with Versatile Fluorescence Responses through Noncovalent Reformation of Gel Aggregation and for Bioimaging, ACS Appl. Bio Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsabm.4c00696

16907 Kurtis Stanistreet-Welsh, Andrew Kerridge, Quantifying Covalency and Environmental Effects in RASSCF-Simulated O K-Edge XANES of Uranyl, Inorg. Chem. (2024) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c02144

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16912 Mohd Shavez, Susanta Mahapatra, Effect of Heterocyclic and Non-Heterocyclic Units on FDT-Based Hole Transport Materials for Efficient Perovskite Solar Cells: A DFT Study, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01317d/

16913 Xiong Zhang, Tong Li, Hongyu Xu, et al., Elucidation of the solution structure of macrocyclic paritaprevir and exploration of its antitumor potential through molecular docking, J. Mol. Liq., 410, 125682 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224017410

16914 Mengyuan Huang, Yuanyuan Yang, Hui Cao, et al., Optimization of Cr(VI) ion-imprinted polymer with imidazole derivatives as functional monomers and its binding mechanism, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724018803

16915 Long Gu, Sili Zeng, Ze Fan, et al., The application of a novel biomimetic enzyme p-BEs cascade catalytic platform for the rapid detection of glucose, Int. J. Biol. Macromol., 277, 134485 (2024) https://www.sciencedirect.com/science/article/pii/S0141813024052905 (Multiwfn was not properly cited!)

16916 Dayong Song, Yuxue Dai, Comparative analysis of solution properties and microscopic interactions in [emim][OTf]-[eOHpy][OTf] Mixture and [emim][OTf]-PEA solution, J. Mol. Struct., 1319, 139497 (2025) https://www.sciencedirect.com/science/article/pii/S002228602402012X

16917 Haifei Kang, Zhangmancang Xu, Ye Huang, et al., Molecular Design Boosts Hydrolytic Stability of Diisopropanolamine Boronic Ester Hydrogel for Long-Term Drug Release, Chem. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c01027

16918 Peter A.C. McPherson, Evaluating theoretical rate constants for bimolecular antioxidant processes involving ionic species under physiological conditions, Comput. Theor. Chem., 1239, 114794 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003335

16919 Junyan Ma, Mingtao Zhao, Xiangtao Kong, et al., Probing the toxic hypochlorous acid in natural waters and biosystem by a coumarin-based fluorescence probe, Ecotoxicol. Environ. Safety (2024) https://www.sciencedirect.com/science/article/pii/S0147651324009126 (Multiwfn was not properly cited!)

16920 Fatemeh Mollaamin, Behavior of the Chemicals in the Brain in Viewpoint of Learning Cognition by a Theoretical Simulation, Res. Dev. Mater. Sci. (2024) https://crimsonpublishers.com/rdms/fulltext/RDMS.000597.php

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16922 Sarina Hashim, Mahreen Arooj, Ahmed A. Mohamed, Sensing of volatile pollutants on reduced graphene oxide-polypyrrole composite: DFT investigation, Environ. Sci. Pollut. Res. (2024) https://link.springer.com/article/10.1007/s11356-024-34492-3

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16940 Lin Qiang, Chen Kaiying, Luo Ancheng, et al., Reevaluating biostimulation strategies: the impact of humic acid on ofloxacin bioadsorption, Environ. Technol. Innov., 36, 103778 (2024) https://www.sciencedirect.com/science/article/pii/S2352186424002542 (Multiwfn was not properly cited!)

16941 Mustafa Oğuzhan Kaya, Mine Nazan Kerimak-Öner, Tuna Demirci, et al., Rational Design, Synthesis, and Computational Investigation of Dihydropyridine [2,3-d] Pyrimidines as Polyphenol Oxidase Inhibitors with Improved Potency, Prot. J. (2024) https://link.springer.com/article/10.1007/s10930-024-10220-1

16942 Rui Wang, Ruxue Mu, Zeyao Li, et al., The reaction mechanism of SO3 with the multifunctional compound ethanolamine and its atmospheric implications, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01543f/

16943 Yanlong Wang, Qinghui Zhao, Yuanfeng Guo, et al., Interfacial interactions of nanoscale zero-valent iron particles with clay minerals in the aquatic environments: Experimental and theoretical calculation study, Water Res., 264, 122220 (2024) https://www.sciencedirect.com/science/article/pii/S0043135424011199 (Multiwfn was not properly cited!)

16944 Shaik Yasmin Begum, Predhanekar Mohamed Imran, Attar Kubaib, et al., TARGETED DESIGN AND SYNTHESIS OF PHENYL-SUBSTITUTED DERIVATIVES WITH AN ISONICOTINYL MOIETY: A FOCUS ON ANTIMICROBIAL, ANTIOXIDANT AND ANTIDIABETIC PROPERTIES, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024020842

16945 Xiaoxue Zhang, Xu Li, Lin Li, Tongfei Shi, Effect of methyl trifluoride substitution on colorless transparency of polyimide: A DFT/TD-DFT study, J. Mol. Liq., 411, 125691 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224017501

16946 Peng Han, Zebang Liu, Zhichao Ren, et al., Folic acid as a green inhibitor for corrosion protection of Q235 carbon steel in 3.5 wt% NaCl solution, Int. J. Chem. Kin. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.21758 (Multiwfn was not properly cited!)

16947 Kai Wanga, Chaoyong Wang, Jiaye Chen, et al., The effects of single silicon atom on the structures and electronic properties of silver clusters Agn− (n = 13–15), Eur. Phys. J. Plus (2024) https://link.springer.com/article/10.1140/epjp/s13360-024-05486-4

16948 Qiu Hongxin, Sun Xiaohao, Wu Bozeng, et al., Study on the influence of active oxygen on the natural oxidation of arsenopyrite under different temperature conditions, J. Hazard. Mater., 478, 135420 (2024) https://www.sciencedirect.com/science/article/pii/S030438942401999X

16949 Xiang Li, Qi Liu, Shusen Chen, et al., Anti-biofouling amidoxime-quaternized polyethyleneimine hemp fiber for efficient uranium extraction from seawater, Chem. Eng. J., 497, 154563 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724060546 (Multiwfn was not properly cited!)

16950 Youquan Zhang, Xinyi Huang, Junlin Huang, et al., Efficient adsorptive separation of nitrotoluene isomers via a stable and low-cost metal–organic framework with descending affinity order of meta-/ortho-/para-isomers, 354, 129062 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624028016

16951 Jia-Lin Yao, Zhi Li, Hafnium(IV)-Salen-Catalyzed Highly Reactive and Enantioselective Epoxidation Directed by Amides, ACS Catal., 14, 12494 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c03648

16952 Yanrong Jiang, Wenjin Cao, Zhubin Hu, et al., A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations, J. Chem. Phys. 161, 054311 (2024) https://pubs.aip.org/aip/jcp/article-abstract/161/5/054311/3306673/A-comprehensive-study-on-three-typical-photoacid

16953 Kyle Williamson, Daniel J. C. Herr, Yirong Mo, Toward Tuning the Bandgap in Meta-Substituted Fe-MOFs, Mater. Adv. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/MA/D4MA00512K

16954 Jie Li, Fengyu Miao, Lingzhi Wu, et al., Lithium-modified B3C2P3 monolayer as a promising medium for reversible hydrogen storage, Int. J. Hyd. Energy, 82, 994 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924031574

16955 Xiaoyu Xie, Xiuqiong Zhang, Tiantian Chen, et al., High-coverage identification of hydroxyl compounds based on pyridine derivatization-assisted liquid chromatography mass spectrometry, Anal. Chim. Acta, 1322, 343065 (2024) https://www.sciencedirect.com/science/article/pii/S0003267024008663

16956 Minjie Wang, Wenxiu Sun, Mi Li, et al., π-electron injection activated dormant ligands in graphitic carbon nitride for efficient and stable uranium extraction, J. Hazard. Mater., 478, 135445 (2024) https://www.sciencedirect.com/science/article/pii/S0304389424020247 (Multiwfn was not properly cited!)

16957 Guokun Xie, Yinxing Li, Zheng Zhao, et al., Study on structures, stabilities, electronic and magnetic properties of zirconium-doped magnesium clusters Zr2Mgn, Mol. Phys. (2024) https://www.tandfonline.com/doi/abs/10.1080/00268976.2024.2388301

16958 Hai-Long Jiang, Fu-Shuai Kang, Ye-Fei Fan, et al., Magnetic conjugated microporous polymer for rapid extraction and sensitive analysis of environmental endocrine disruptors in environmental waters and dairy products, Anal. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0003267024008729 (Multiwfn was not properly cited!)

16959 Ankita Sinha, Suphal Sen, Aniruddha Ghosh, et al., Delving into the ambiguity in lattice site assignment of aquo-H atom in the orthorhombic PPh3O.hemihydrate: A comparative account of three PPh3O.hemihydrate polymorphs, Results Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2211715624004065

16960 Yuliang He, Youlian Zhu, Guangtao Wei, et al., Novel red mud-based Co3O4-Fe2O3-Co2AlO4 composite as peroxymonosulfate activator for effective degradation of lomefloxacin hydrochloride, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj02937b (Multiwfn was not properly cited!)

16961 Haifang Mao, Tingting Liu, Xinlei Li, et al., Novel red mud-based Co3O4-Fe2O3-Co2AlO4 composite as peroxymonosulfate activator for effective degradation of lomefloxacin hydrochloride, J. Chem. Thermodyn., 200, 107363 (2025) https://www.sciencedirect.com/science/article/pii/S0021961424001162

16962 Daniel Meleschko, Prasenjit Palui, Giacomo Pugliese, et al., Synthesis, Reactivity, and Theoretical Insights of Co-Sb2 and Co-Bi2 Rings, Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00238

16963 Abdul Rahman, Weijun Zhang, Shuhui Bo, et al., Boosted Electro-Optic Performance in Second-Order Nonlinear Optical Chromophores Featuring Thiophen-2-Amine-Derived Donor Groups, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824004443

16964 Somayeh Hamsayegan, Heidar Raissi, Afsaneh Ghahari, Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations, Sci. Rep., 14, 18144 (2024) https://www.nature.com/articles/s41598-024-69111-1 (Multiwfn was not properly cited!)

16965 A. El Ouaddari, R. Kellal, Z. Ait El Caid, et al., Insight into anti-corrosion behavior of Cladanthus mixtus (L.) flower extracts as a biodegradable inhibitor for carbon steel in acid medium: Experimental and theoretical studies, Mater. Chem. Phys., 326, 129827 (2024) https://www.sciencedirect.com/science/article/pii/S0254058424009556

16966 Kang Wang, Sheng-Jie Lu, Geometrical and electronical characteristics of Ta2Gen−/0 (n = 16–22) clusters: Emergence of Ta2-unit-encapsulated tubular structure composed of three hexagons at n = 18, Comput. Theor. Chem., 1239, 114800 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003396

16967 Abdulrahman Mohabbat, Jasmin Salama, Philipp Seiffert, Christoph Janiak, Single-Crystal Structure Analysis of Dicarboxamides: Impact of Heteroatoms on Hydrogen Bonding of Carboxamide Groups, Preprints (2024) https://www.preprints.org/manuscript/202408.0362/

16968 Zhi-Ming Guo, Xi Gang, Xian-Zhen Jia, Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06095-9

16969 Guo-Xin Jin, Hai-Ning Zhang, Molecular Borromean links based on metallocages, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4824942/v1

16970 Yan Chen, Jiaxing Zheng, Junyi Wang, Shanjun Chen, Theoretical and Experimental Studies on the Surface Enhanced Raman Spectroscopy of Caffeic Acid Molecules in Gold Colloids, J. Xinyang Normal Univ. Nat. Sci. Ed., 37, 176 (2024) http://journal.xynu.edu.cn/en/article/pdf/preview/10.3969/j.issn.1003-0972.2024.02.007.pdf

16971 J. Wang, Y. Niu, Y. Yang, et al., Towards efficient blue aggregation-induced emission and delayed fluorescence molecules by locking the skeleton of indolocarbazole derivatives for non-doped OLEDs, Mater. Today Chem., 40, 102239 (2024) https://www.sciencedirect.com/science/article/pii/S2468519424003458

16972 Xiao Kang, Fuzhen Bi, Abdullah Adewale Adeoba, et al., Profound Influences of Two-Dimensional Side Chains Regional Transfer on Crystallinity and Photovoltaic Performance of Donor Polymers, Macromolecules (2024) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c00968 (Multiwfn was not properly cited!)

16973 Amir Lebcir, Abbes Boukhari, Miquel Solà, Yago García-Rodeja, [4+2]-Cycloaddition Reactions to Corannulene Accelerated by η6-Coordination of Ruthenium Complexes, Eur. J. Org. Chem. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202400697

16974 Chengyu Zheng, Songyuan Tao, Xinxiang Zhao, et al., Crosslink-Enhanced Emission-Dominated Design Strategy for Constructing Self-Protective Carbonized Polymer Dots with Near-Infrared Room-Temperature Phosphorescence, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202408516

16975 Gongxun Lu, Qiangqiang Qiao, Mengtian Zhang, et al., High-voltage electrosynthesis of organic-inorganic hybrid with ultrahigh fluorine content toward fast Li-ion transport, Sci. Adv., 10, eado7348 (2024) https://www.science.org/doi/pdf/10.1126/sciadv.ado7348

16976 Daniël B. RapJohanna G. M. Schrauwen, Britta Redlich, Sandra Brünken, Noncovalent Interactions Steer the Formation of Polycyclic Aromatic Hydrocarbons, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/full/10.1021/jacs.4c03395

16977 Li Li, Xidong Lin, Tao Yang, et al., Molecular Mechanisms Underlying Fast Alkali Metal Ions Transport in Poly(ionic liquid)-in-Salt Electrolytes by Using Asymmetric Trifluoromethanesulfonyl-Cyano Anion, Macromolecules (2024) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c00985

16978 Abdelhamid Khadiri, Ismail Warad, Hatem A. Abuelizz, et al., Predicting photovoltaic parameters using DFT and TD-DFT calculations of novel triphenylamine-based organic dyes: The effect of the internal or auxiliary acceptors on photovoltaic performance for DSSC, Solar Energy, 279, 112832 (2024) https://www.sciencedirect.com/science/article/pii/S0038092X24005279

16979 Chhotan Mandal, Shalini Joshi, Sabyashachi Mishra, Debabrata Mukherjee, Heteroleptic Magnesium n-Butyl on a Chemically Non-innocent 2-Anilidomethylpyridine Ligand Leading to Diverse Magnesium Hydrides, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01612

16980 Zihan Cheng, Nianying Shang, Xiaoyu Wang, et al., Discovery of 4-(Arylethynyl)piperidine Derivatives as Potent Nonsaccharide O-GlcNAcase Inhibitors for the Treatment of Alzheimer’s Disease, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c01132

16981 Wenjin Cao, Zhubin Hu, Haitao Sun, Xue-Bin Wang, Photoelectron Spectroscopy and Computational Study on Microsolvated [B10H10]2– Clusters and Comparisons to Their [B12H12]2– Analogues, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04772

16982 Jinyan Li, Yong Shu, Luming Jiang, et al., Establishment of an immunoassay for detection of nonylphenols in surfactant oilfield chemicals based on computer-aided design, Sci. Total Environ., 950, 175304 (2024) https://www.sciencedirect.com/science/article/pii/S0048969724054548 (Multiwfn was not properly cited!)

16983 Hongguo Zhang, Peitong Cen, Jiashuo Li, et al., Unraveling degradation mechanism and reaction efficacy of sulfamethoxazole via reactive oxygen species dominated radical process, Appl. Catal. B, 359, 124484 (2024) https://www.sciencedirect.com/science/article/pii/S0926337324007987

16984 Rida Fatima, Muhammad Ans, Nabeel Shahzad, et al., Molecular engineering of push-pull structural versatility in the triphenylamine-thienodioxine-based hole transporting materials for high-performance organic and perovskite solar cells, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724018363 (Multiwfn was not properly cited!)

16985 Pukhrambam Suraj Singh, Th. Gomti Devi, Spectroscopic and computational methods in the characterization of deep eutectic solvent, Gallic acid, and Glycerol, Spectrosc. Lett. (2024) https://www.tandfonline.com/doi/abs/10.1080/00387010.2024.2387804 (Multiwfn was not properly cited!)

16986 Tuo-Yu Zhou, Tai-Wen Li, Hai-Fu Zhang, et al., Laser-rewritable room temperature phosphorescence based on in-situ polymerized tartaric acid, Sci. China Chem. (2024) https://link.springer.com/article/10.1007/s11426-024-2109-5

16987 Guiming Wu, Xiangyu Ge, Zhan Yang, et al., High-efficiency blue hybridized local and charge-transfer fluorescent material affording OLEDs with external quantum efficiency exceeding 14 %, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724061503 (Multiwfn was not properly cited!)

16988 Fuyang Wang, Ye Wang, Chaofan Sun, Theoretical study of solvent polarity on regulating the excited-state intramolecular proton transfer process of 2-(2′-hydroxyphenyl)benzimidazole derivative, J. Photochem. Photobiol. A, 458, 115947 (2025) https://www.sciencedirect.com/science/article/pii/S101060302400491X

16989 Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, et al., Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224017896

16990 Yuxi Lu, Lei Huang, Wen Chen, Probing the role of hydrophobic groups on the performance of fatty acid surfactants for hematite flotation, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224017331

16991 Hui-Xuan Zhao, Lei Sun, Depeng Zhang, et al., Molecular docking with conformer-dependent charges, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp02632b

16992 Zishui Dong, Sinuo Li, Eldon R. Rene, et al., Enhanced visible-light-driven photocatalytic degradation to 2,4,6-trichlorophenol with magnetic sulfur doping constructed nitrogen vacancies in g-C3N4: Spectrum broaden, photogenerated electron acceleration and degradation pathway shorten, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S221334372401902X (Multiwfn was not properly cited!)

16993 Yaqoob Shah, Muhammad Tahir Hussain, Asim Mansha, et al., Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study, J. Photochem. Photobiol. A (2024) https://www.sciencedirect.com/science/article/pii/S1010603024004878

16994 Zhenyu Wang, Aijing Zhang, Mengyuan Zhu, et al., Efficient removal of Cr(VI) through adsorption with reduced Cr(III) sequestration by highly hydrophilic poly(pyrrole methane), Sep. Purif. Technol., 354, 129122 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624028612

16995 Yousif Hussein Azeez, Rebaz Obaid Kareem, Lana Omer Ahmed, et al., Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003426

16996 Yao Yu, Zhitao Feng, Fengxiang Yin, et al., Balancing collecting and foaming capacity of flotation collector to improve the enrichment efficiency of nickel sulfide ore, Appl. Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0169433224016155

16997 Huifang Guo, Jia Liu, Yunlong Shi, Xiaohong Xie, Selective and Reversible absorption performance of SO2 by bio-based 2-pyrrolidone deep eutectic solvents and mechanism study, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S016773222401777X

16998 Le-Ping Xiao, Lv-Ming Qiu, Zhen Wu, Guo-Jie Wang, Nature-Inspired pH-Responsive Hydrogels with Rapid and High Contrast Changes in Color, Fluorescence, and Shape Simultaneously, Chin. J. Polym. Sci. (2024) https://doi.org/10.1007/s10118-024-3158-9

16999 Manman Liu, Luyao Wang, Chen Cheng, et al., The flotation separation of galena from pyrite with 2-dialkylamino-s-triazine-4-thiol-6(1H)-thione sodium at pH∼8.0: Emphasize on adsorption mechanism, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224017811

17000 Neetha S․, Lohith T․N․, Santhosh C․, et al., A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl)methyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate: Insights of X-ray crystallography and DFT analysis, J. Mol. Struct., 1319, 139584 (2025) https://www.sciencedirect.com/science/article/pii/S0022286024020970

17001 Yan Chen, Mingcong Yang, Wei Hu, et al., Tailoring the Periphery Aliphatic Group of Cathode Organosulfide for Rechargeable High-Performance All-Solid-State Lithium Battery, Energy Environ. Mater. (2024) https://onlinelibrary.wiley.com/doi/10.1002/eem2.12819

17002 Jing Wang, Lei Zhuang, Enze Gao, et al., Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02966

17003 Sumit Naskar, Mousumi Das, The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins, Mol. Phys. (2024) https://www.tandfonline.com/doi/abs/10.1080/00268976.2024.2386385

17004 Ivan V. Ananyev, Leonid L. Fershtat, Probing transferability of intermolecular interactions by their features: a nitro group case study, Mendeleev Commun., 34, 540 (2024) https://www.sciencedirect.com/science/article/pii/S0959943624002001

17005 Swapan Sinha, Subhra Das, Kritish Ray, et al., In-silico Investigation on the Separation of Disulfide Bond by N- Heterocyclic Carbene, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02672a/

17006 Haruka Kataoka, Yuya Kakumu, Davidson Obinna Agbo, et al., Computational Study on the Conformational Flexibility-Mediated Intramolecular Oxidative Spirocyclization of Procyanidin B4, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01183

17007 Iodide Cd(II) Complexes with 2-Halogen-substituted Pyridines: Structures and Features of Halogen Bond in Solid, Russ. J. Inorg. Chem. (2024) https://link.springer.com/article/10.1134/S0036023624601260

17008 G.S. Gopika Krishnan, K. Muraleedharan, Phenyl-Urea Chromophores: DFT Insights into Nonlinear Optical Enhancement, Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S2352492824020609

17009 Jiaxin Wang, Yongjie Wang, Shujing Zhang, et al., Effect of Temperature on l-Pyroglutamic Acid Solubility in Organic Solvents: Experimental, Molecular Dynamics Simulation, and Thermodynamic Analysis, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00135

17010 Rahadian Zainul, Ibrahim Saeed Gataa, Zainab Younus Abdullah, et al., Investigation of the anticancer, antibacterial, and anti-inflammatory activity of (R)-(−)-carvone and (S)-(+)-carvone essential oils on Ag13, Ag13-, and Ag13+ silver nanoclusters: A computational study, Inorg. Chem. Commun. (2024) https://www.sciencedirect.com/science/article/pii/S138770032400950X

17011 Erwin García-Hernández, Alba M. García-Crisóstomo, Luz Palomino-Asencio, et al., Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003451

17012 Qiao Hu, Guangming Han, Aiping Wang, et al., Functionalized MOF enables stable cycling of nickel-rich layered oxides for lithium-ion batteries, Chem. Eng. J., 497, 154608 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724060996

17013 Li-Ping Zhang, Guo-Wei Guan, Yi-Tao Li, et al., Amino-Functionalized Metal–Organic Frameworks Featuring Ultra-Strong Ethane Nano-Traps for Efficient C2H6/C2H4 Separation, Small (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202402382

17014 Qinqin Yuan, Ziheng Zhang, Xiangtao Kong, et al., Photodetachment photoelectron spectroscopy shows isomer-specific proton-coupled electron transfer reactions in phenolic nitrate complexes, Commun. Chem., 7, 176 (2024) https://www.nature.com/articles/s42004-024-01257-5

17015 Shi Wang, Hanpei Yang, Qiyu Jin, et al., Optimized the transfer dynamics of photogenerated carriers on S-scheme heterojunction induced by poly(o-phenylenediamine): The pivotal role in interface coupling, Appl. Catal. B (2024) https://www.sciencedirect.com/science/article/pii/S0926337324008063

17016 Heng Zhang, Ying Ma, Shiling Yuan, Molecular Dynamics Study on Adsorption and Desorption of the Model Oligosaccharide above Polymer Antifouling Membranes, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c01353

17017 Xueze Zhao, Ryan M. Young, Chun Tang, et al., Manipulating symmetry-breaking charge separation employing molecular recognition, Chem (2024) https://www.cell.com/chem/abstract/S2451-9294(24)00353-X (Multiwfn was not properly cited!)

17018 Chuan-Ming Dai, Jiaping Xu, Xin Xu, et al., Spectroscopic Characterization of the 1-Boratricyclo-[4.1.0.02,7]-heptane Radical with a Delocalized Four-Center-One-Electron Bond, JACS Au (2024) https://pubs.acs.org/doi/full/10.1021/jacsau.4c00492

17019 Teng Zhang, Kun Yang, Danyang Liu, et al., Autocatalytic Mechanism Induced by NO2– Ion with Effect of Proton-Coupled Electron Transfer in Early Pyrolysis of Azacyclo-Nitramine Compounds RDX: a New Path of Denitration Reaction, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03265

17020 Alaka Nanda Pradhan, Subhash Bairagi, Sundargopal Ghosh, Reactivity of [(Cp*CoPh)(Cp*Co)(μ-TePh)(μ-k2-Te,H-TeBH3)] Toward [M(CO)5·THF] (M = Mo and W), CS2, and [Fe2(CO)9], Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c01430

17021 Tejas Shah, Mihaela C. Stefan, Hedieh Torabifard, Dynamics of amphiphilic poly(ε-caprolactone) micelles with doxorubicin and transition temperature predictions using all-atom molecular dynamics simulation, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66b29f755101a2ffa84caba6

17022 Shen Li, Zhong-Xin Liu, Yin-Ning Zhou, Zheng-Hong Luo, Determining the Kinetic and Thermodynamic Parameters of Anionic Polymerization of Styrene Using Linear Free-Energy Relationship, Macromol. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/mren.202400021

17023 Zhe-Peng Deng, Lu-Lu Gao, Jiang-Hai Chen, et al., Synthesis, crystal Structure, theoretical calculation and luminescence properties of Cu(Ⅱ), Co(Ⅱ), Ni(Ⅱ) and Zn(Ⅱ) quinolinyl benzimidazole complexes with multiple coordination number induced by proton, Inorg. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0020169324004067

17024 Yongxian Guo, Aoli Wu, Qiaoru Zhang, et al., Mechanochromic luminescent material with high quantum yield for multi-mode anti-counterfeiting applications, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724062120

17025 Kimberly Madison, A Computational Study of Cyclopentadithiophene-Based Compounds for Use in Optoelectronic Devices, Dissertation of Jackson State University (2024) https://www.proquest.com/openview/f41318588636db4dbf3cc7c162cbe7ab/1?pq-origsite=gscholar&cbl=18750&diss=y

17026 Weihao Xia, Fengjun Ji, Yunzhuo Liu, et al., Deciphering the potential of potassium-ion batteries beyond room temperature, Sci. Bulletin (2024) https://www.sciencedirect.com/science/article/pii/S2095927324005681 (Multiwfn was not properly cited!)

17027 Sukanta Mondal, Debdutta Chakraborty, Pratim Kumar Chattaraj, β-d-Glucopyranose – Silver+ (1:1) complex assisted aromaticity involving electron deficient X3 (X=Be, Mg) core, Inorg. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0020169324004043

17028 Jin Liu, Daixuan Yang, Qilin Yue, et al., Do the liquid-free poly(ionic liquids) have good environmental reliability? Mater. Today Commun., 40, 110101 (2024) https://www.sciencedirect.com/science/article/pii/S2352492824020828

17029 Chaobin Ren, Hongkun Zhao, Difenoconazole solubility in acetonitrile/N,N-dimethylformamide/acetone + water and quantum chemistry study into inter/intra-molecular interactions, J. Chem. Thermodyn., 200, 107366 (2025) https://www.sciencedirect.com/science/article/pii/S0021961424001198

17030 Hongbiao Huang, Zhonghang Chen, Pamarthi Amesh, et al., Insights into the adsorption mechanism of the selenite ion in a cationic metal–organic framework, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724061564

17031 Chen Chen, Liang Wang, Weiyi Xia, et al., Molecular interaction induced dual fibrils towards organic solar cells with certified efficiency over 20%, Nat. Commun., 15, 6865 (2024) https://www.nature.com/articles/s41467-024-51359-w

17032 Qi Zhao, Fei Wu, Amelie Andrea Shih, et al., Enhancing separation of Y(III) from Sr(II) using tributyl phosphate in a novel deep eutectic solvent media, AIChE J. (2024) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18552

17033 Junpeng Yue, Hanpei Yang, Chen Liu, et al., In-plane electron transfer dominated carbon nitride for high-efficiency quasi-homogeneous photochemical synthesis of hydrogen peroxide, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724061746

17034 Tao Zhang, Yayin Jiang, Juntao Wei, et al., Insights into the non-radical elimination mechanism of DOPO in trace TEMPO+ enhanced UVB/Periodate process, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624029034

17035 Fabio Biffoli, Davide Vanossi, Elisabetta Venuti, et al., Charge Transfer in Molecular Cocrystals: A Plane Wave vs Localized-Orbital View─Structural Information Obtained from Calculated Raman and IR Phonons, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03470

17036 Haiyang Li, Jiangyi Tong, Xiaoshuo Liu, et al., Combined experimental and theoretical studies on adsorption characteristics of graphitic carbon nitride for flue gas molecules, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624028892

17037 Chunfang Zhang, Ziyang Liu, Wei Zhang, et al., Aging mechanisms and kinetics of bis(2,2 dinitropropyl) formal facilitated by transition state bifurcation and HONO catalysis, Chem. Eng. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0009250924009114

17038 Yuanyuan Shu, Jianda Yue, Yaqi Li, et al., Development of human lactate dehydrogenase a inhibitors: high-throughput screening, molecular dynamics simulation and enzyme activity assay, J. Comput.-Aided Mol. Des. (2024) https://link.springer.com/article/10.1007/s10822-024-00568-y

17039 hikang Deng, Yongfei Ma, Jinyao Zhu, et al., Ferrate (VI) oxidation of sulfamethoxazole enhanced by magnetized sludge-based biochar: Active sites regulation and degradation mechanism analysis, Environ. Pollut. (2024) https://www.sciencedirect.com/science/article/pii/S0269749124013952

17040 Ye Yang, Zhuofan Yu, Shuyun Yang, et al., Construction of CoFe2O4/Fe2O3 S-type heterojunctions on biochar for activating peroxymonosulfate towards simultaneous removal of TC and Cr(VI), Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S138358662402896X

17041 Kejie Chai, Zhigang Ni, Liang Chen, et al., Pd particles decorated 2D-MoSe2 nanomesh as a distinctive catalyst for semihydrogenation of alkynes, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724062430

17042 Kiran Lal, Riaz Hussain, Samina Aslam, et al., Computational analysis of C9N4 monolayer as a novel adsorbent for toxic gases, 184, 108779 (2024) https://www.sciencedirect.com/science/article/pii/S1369800124006759

17043 Lata Panicker, Spectroscopic and computational investigations of iso-structural phase transitions in urea 4-carboxyanilinium nitrate having trapped disordered-nitrate ions, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024021380

17044 Haiyan Chen, Shaoju Li, Lei Xu, et al., Robust Two-Color Physically Unclonable Patterns from Controlled Aggregation of a Single Organic Luminophore, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc03178d/

17045 Ebru Karakaş Sarıkaya, Yavuz Ekincioğlu, Semiha Bahçeli, Ömer Dereli, Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride, Opt. Quantum Elect. (2024) https://link.springer.com/article/10.1007/s11082-024-07294-7

17046 Nian Tang, Jiaxin Tan, Dongwei Sun, Boya Zhang, Molecular Electrical Strength Prediction Method Based on Machine Learning, Proceedings of the 5th International Symposium on Plasma and Energy Conversion (iSPEC 2023) https://link.springer.com/chapter/10.1007/978-981-97-2245-7_41

17047 Suman Hazra, Dhrubajyoti Majumdar, Jessica Elizabeth Philip, et al., Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal, J. Inorg. Organomet. Polym. Mater. (2024) https://link.springer.com/article/10.1007/s10904-024-03251-9

17048 Chenyang Jin, Yiying Pang, Run Wang, et al., Thiophene-based vinylene-linked donor-acceptor covalent organic frameworks for photocatalytic organic transformations, Appl. Catal. A, 685, 119906 (2024) https://www.sciencedirect.com/science/article/pii/S0926860X2400351X

17049 Yi Han, Shaofei Wu, Koon Yong Shawn Khoo, Chunyan Chi, Synthesis of fully π-conjugated, pentagon-embedded non-alternant carbon nanobelts, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66b5b24e5101a2ffa8ab9129

17050 Ting Liu, Haifeng Xie, Chen Chen, A comparison of different cleaning approaches for blood contamination after curing universal adhesives on the dentine surface, Dental Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0109564124002343

17051 Yao Zhang, Chunyan Li, Haiyan Zhao, et al., Synchronized crystallization in tin-lead perovskite solar cells, Nat. Commun., 15, 6887 (2024) https://www.nature.com/articles/s41467-024-51361-2

17052 Yiling Yang, Wenjin Zhang, Siping Pang, et al., 2,2′-Bisdinitromethyl-5,5′-bistetrazole: A High-Performance, Multi-Nitro Energetic Material with Excellent Oxygen Balance, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01338

17053 Anjali Ganai, Pranab Sarkar, Computational Exploration on Coupling Formic Acid Production with Propylene Synthesis via Catalytic Transfer Hydrogenation: The Role of CO2 beyond Reverse Water Gas Shift Reaction, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c00727

17054 Ragesh Nath R, Shyue-chu Ke, Boosting the photocatalytic performance of swiftly produced carbon nitride: Impact of cyano group and oxygen doping within the matrix, Int. J. Hyd. Energy, 83, 276 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924032646

17055 Ramalingam Mahaan, Aruljothy John Bosco, Does BODIPY Drive the “Hot-Exciton” TADF Mechanism? A Detailed Computational Study, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03550

17056 Xubin Wang, Changwei Wang, Shiwei Yin, Rapid Estimation of fwhm for OLED Emission Spectra Using Bond-Length and Bond-Order Alterations, J. Chem. Theory Comput. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00766

17057 Zhiling Liu, Jikang Zhao, Yufeng Yang, et al., Heterodinuclear AuNi(CO)n– (n = 2–3) Complexes Featuring an Anionic Au– as a Donor Ligand for Ni(CO)n, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c03782

17058 Wenhua Wang, Liping Hong, Zhijun Shen, et al., Molecular insights into the anti-spoilage effect of salicylic acid in Favorita potato processing, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624024737 (Multiwfn was not properly cited!)

17059 Tianxing Wang, Wei Liu, Ling Chen, Xiaoxi Li, A magnetic carboxyl-functionalized covalent organic framework for the efficient enrichment of foodborne heterocyclic aromatic amines prior to UPLC-MS analysis, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624025020

17060 Jixiao Li, Chunyue Li, Yutong Yao, et al., In Situ Polymerized Flame-Retardant Crosslinked Quasi Solid-State Electrolytes for High-Voltage Lithium Metal Batteries, Adv. Energy Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202402362

17061 Zhipeng Chen, Junqi Wang, Qingshan Xie, et al., Theoretical investigations on N2H5N5/PDO cocrystal via a first-principles study, J. Phys. Org. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4653

17062 A. Mahal, A. M. Almaamuri, S. S. Noori, et al., Effectiveness of B12N12 Nanocage as a Stabilizer and Delivery Carrier for Thymol and Carvacrol Essential Oils and their Influence on Escherichia coli and Staphylococcus aureus Bacteria: A Comprehensive Analysis using DFT, QTAIM, Multiwfn, and Molecular Docking, Russ. J. Inorg. Chem. (2024) https://link.springer.com/article/10.1134/S0036023624601235

17063 Ou Liu, Piaoyi Chen, Qinglin Xiao, et al., Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06104-x

17064 Xingrong Chen, Chang Wu, Yanrong Lv, et al., Highly active nitrogen-phosphorus co-doped carbon fiber@graphite felt electrode for high-performance vanadium redox flow battery, J. Coll. Interf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0021979724018733 (Multiwfn was not properly cited!)

17065 Xiao Wang, Peng Zhang, Shuang Meng, Metal-free carbon nanotube boosted periodate oxidation towards organic pollutants: Identification of active sites and activation mechanism, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624029253

17066 Dongxin He, Haochen Wang, Teng Gao, et al., Study on Accelerated Deterioration and Early Failure Mechanism of Silicone Elastomers Under Nanosecond Pulsed Electric Field, 2024 IEEE 5th International Conference on Dielectrics (ICD) (2024) https://ieeexplore.ieee.org/abstract/document/10613034 (Multiwfn was not properly cited!)

17067 Chao Xue, Xiaonan Cai, Ronghao Wu, et al., A new understanding of the regulatory mechanism by which Fe/Mn nanoparticles boost Bisphenol A removal using Comamonas testosteroni, J. Hazard. Mater., 478, 135503 (2024) https://www.sciencedirect.com/science/article/pii/S030438942402082X (Multiwfn was not properly cited!)

17068 Shamsa Bibi, Sameena, Shabbir Muhammad, et al., Quantum Chemical Prediction of Nonlinear Optical and Photovoltaic Properties in Linear and Bent Configurations of Carbazole/Borole Derivatives, Arbian J. Sci. Eng. (2024) https://link.springer.com/article/10.1007/s13369-024-09235-8 (Multiwfn was not properly cited!)

17069 Alexander Romanov, Charlotte Riley, Hwan-Hee Cho, et al., High Triplet Energy Host Material with a 1,3,5-Oxadiazine Core from a One-step Interrupted Fischer Indolization, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-4713464/v1

17070 Kaixin Wang, Shiwen Fan, Benli Liu, et al., Ni-MoTe2 as a gas-sensitive material for sevoflurane exposure detection: A fluorinated anesthetic agent, Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S2352492824020737

17071 Ashmita Jain, Shekhar Kumar, Sanyam, et al., Sunlight induced C-H arylation of aromatic heterocycles: First example of A3 and A2B type corroles as photoredox catalysts, J. Catal. (2024) https://www.sciencedirect.com/science/article/pii/S0021951724004184

17072 Xiaojia Wu, Shuai Yang, Shuying Wang, et al., Simultaneous desulfurization and dearomatization of simulated straight-run diesel with novel green DBN-based ionic liquids, Sep. Purif. Technol., 354, 129145 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624028843

17073 Haiyang Lin, Shenhui Li, Yuanyuan Wang, et al., Molecular-level understanding of membrane fouling formation during ultrafiltration of high-saline organic wastewater: Insights from molecular dynamics simulations, J. Membrane Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0376738824008020

17074 Chao-Xian Yan, Lei-Tao Wei, Wei-Qin Gao, et al., Both N-F oxidant and NaF determined reaction yield in the organoselenium-catalyzed oxidative ring-closing reaction of unsaturated alcohol: A theoretical study, Mol. Catal., 567, 114442 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124006242

17075 Mohmmad Faizan, Guntupalli Santhosh, Madhumita Chakraborty, Ravinder Pawar, Novel Trifunctional Intramolecular Frustrated Lewis Pair Derived From Aminoboronic Acid for Converting CO2 Into Valuable Chemicals, J. Phys. Org. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4655

17076 Vincent de Paul Zoua, Fritzgerald Kogge Bine, Ismaèl Figapka Pagoré, et al., A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003463

17077 Yuting Su, Longxuan Li, Peini Xiang, et al., The first ER-targeting flavone-based fluorescent probe for Cys: Applications in real-time tracking in an epilepsy model and food analysis, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524011417

17078 Shuai Zheng, Yinglei Wang, Dongdong Hu, et al., Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity, Chin. J. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S1004954124002635

17079 Sibo Hu, Shiku Lin, Duo Wen, Regulation of reactive oxygen species generation by graphitization and defect degree of Co-loaded carbon in peroxymonosulfate activation, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624029344

17080 Cong-Cong Zhang, Fu-Shen Zhang, Chuan Wang, et al., Upcycling of waste acrylonitrile butadiene styrene as N-doped carbocatalyst for peroxymonosulfate-induced degradation by solvothermal process, Sep. Purif. Technol., 354, 129080 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624028193

17081 Changsheng Dong, Min Ma, Ye Wang, Chaofan Sun, Effects of atomic electronegativity on the ESIPT process and photophysical properties of naphthalene derivatives, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S000926142400469X

17082 Xiaorui Zhu, Maosen Yang, Zhu-Zhu Sun, Theoretical investigation of the core-related electronic and charge transport properties in 2D expanded small molecule hole-transporting materials, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj03123g

17083 Wenjuan Xu, Shuo Fu, Jiaxuan Yuan, et al., Metal-free phenothiazine dyes with alkoxy chains modified at different position for dye-sensitized solar cells, Synth. Metals (2024) https://www.sciencedirect.com/science/article/pii/S0379677924001759 (Multiwfn was not properly cited!)

17084 Xiao Song, Shengbo Zhu, Yongliang Liu, et al., Hybridized local and charge-transfer excited states of blue OLEDs based on phenanthroimidazole derivates with a narrow FWHM of 24 nm, J. Mater. Chem. C (2024) https://pubs.rsc.org/en/content/articlelanding/2024/tc/d4tc02261k/

17085 Sheng Wang, Guangjie Hu, Yandong Dou, et al., Z-scheme promoted interfacial charge transfer on Cu/In-porphyrin MOFs/CdIn2S4 heterostructure for efficient photocatalytic H2 evolution, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624029599 (Multiwfn was not properly cited!)

17086 Hanli Zheng, Renjie Ji, Songtao Wang, et al., Enhanced conversion of rosin to polymerized rosin with reusable Brønsted acid deep eutectic solvent, Ind. Crops Prod., 221, 119414 (2024) https://www.sciencedirect.com/science/article/pii/S0926669024013918 (Multiwfn was not properly cited!)

17087 Qijie Huang, Yu Ting Liang, An Yong Li, A Theoretical Study on the Influence of Five- and Six-Membered N-Heterocyclic Ring Side Chains of the N-Donor Extractants on Am(III)/Eu(III) Extraction and Separation, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02777

17088 Fengyun Xie, Jie Huang, Jinghua Tan, et al., Design, synthesis, and characterization of intrinsic black polyimide with complete absorption of visible light and low coefficient of thermal expansion, polymer (2024) https://www.sciencedirect.com/science/article/pii/S0032386124008371

17089 Yongqi Tian, Zhen Zhang, Lulu He, Jing Zeng, Synthesis and properties of a visual fluorescence-enhanced HClO/ClO- probe, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602402132X

17090 Lijuan Zhang, Ling Pei, Dazhi Li, He Bian, Theoretical Insights into Regulation of Red/Blue-Shifting Hydrogen Bonds Through Cooperativity with Regium Bonds, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c03370

17091 Gabriel D. Barbosa, Frederico W. Tavares, Alberto Striolo, Molecular Interactions of Perfluorinated and Branched Fluorine-Free Surfactants at Interfaces: Insights from a New Reliable Force Field, J. Chem. Theory Comput. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00459

17092 Deyuan Jin, Wenqing Tian, Wuke Guo, et al., Gel beads prepared by polyvinyl alcohol cross-linking with phytic acid and Fe as novel microbial carriers for simultaneous partial nitrification, anammox and denitrification, Bioresour. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S0960852424009490

17093 Eliana Rita Solorzano, Marco Roverso, Sara Bogialli, et al., Antioxidant activity of Zuccagnia-type propolis: A combined approach based on LC-HRMS analysis of bioanalytical-guided fractions and computational investigation, Food Chem., 461, 140827 (2024) https://www.sciencedirect.com/science/article/pii/S0308814624024774

17094 Zhenyu Zhang, Pengtu Zhang, Shiling Yuan, Molecular Dynamics Simulation Investigation of Freezing Point Depression in NaClO4 Electrolyte Solution by CaCl2, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c03187

17095 Zhaotong Meng, Tiandong Zhang, Changhai Zhang, et al., Optimizing Energy Storage Performance in Polymer Dielectrics through Dual Strategies: Constructing “Peaked” Barrieras and Enhancing Carrier Scattering, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202403402

17096 Haikang Han, Longyi Zhu, Shengyuan Deng, et al., Covalent Organic Frameworks-Based Fluorescence Sensor Array and QSAR Study for Identification of Energetic Heterocyclic Compounds, Anal. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c01855

17097 Tao Xiong, Yingchao Chen, Qiang Peng, et al., Pyrazolone-Protein Interaction Enables Long-Term Retention Staining and Facile Artificial Biorecognition on Cell Membranes, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c08987

17098 Sheng Lu, Zeyu Liu, Jie Wu, Jingjing Xu, Sulfur vacancies form charge transport channels on the S-type heterojunction engineered interface to enhance photocatalytic performance, Surf. Interf. (2024) https://www.sciencedirect.com/science/article/pii/S2468023024011039

17099 Aleksandar M. Okljeˇsa, Ljubica M. Brenjo, Vidak N. Raiˇcevi´c, Olivera R. Klisuri´c, Characterization and Conformational Analysis of a Novel Hydrazonoyltetrazole: Crystallographic and Theoretical Investigations of an Unexpected Reaction Product, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024021537

17100 Youtong Wu, Xueting Li, Jie Tao, et al., Tunable temperature-responsive photonic ionogels with dual signals output, J. Coll. Interf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0021979724018769

17101 Zi-han Xu, Yu-wei Ding, Hui-min Xie, et al., Alkyl effects on charge recombination in copper electrolyte-based dye-sensitized solar cells: Insights for targeted molecular design towards high performance, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524011545

17102 Yuhui Ci, Dong Lv, Xiangjian Yang, et al., High-performance cellulose/thermoplastic polyurethane composites enabled by interaction-modulated cellulose regeneration, Carbohyd. Polym. (2024) https://www.sciencedirect.com/science/article/pii/S0144861724008373

17103 Feride Akman, Research on the molecular structure, solvent effects, quantum computing, topology, and biological aspects of 4-phenylcoumarin-7-yl-methacrylate as an anticancer agent, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024021719

17104 Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti, On the supramolecular interactions into a pH- and Metal-Actuated Molecular Shuttle: some insights from QTAIM modeling, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400603

17105 RABU RANJAN CHANGMAI, Samsung Raja Raja Daimari, ANAND KUMAR YADAV, Manabendra Sarma, Atmospheric Oxidation Pathways of CF3CH2CFCl2 (HCFC-234fb) with OH-Radical and Cl-Atom: Insights into Mechanism, Thermodynamics, and Kinetics, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01643b/

17106 Lingyun Fan, Jia Wang, Chen Wang, et al., Photolysis of dinotefuran and nitenpyram in water and ice phase: Influence mechanism of temperature over photolysis, Ecotox. Eniron. Safe., 284, 116895 (2024) https://www.sciencedirect.com/science/article/pii/S0147651324009710

17107 Tongcai Liu, Nan Li, Shaoze Xiao, et al., Revisiting Iodide Species Transformation in Peracetic Acid Oxidation: Unexpected Role of Radicals in Micropollutants Decontamination and Iodate Formation, Water Res. (2024) https://www.sciencedirect.com/science/article/pii/S0043135424011692

17108 Nurendra Chhetri, Moazzam Ali, Photophysical Response of Propranolol in Biomimetic Micellar Media of Alkyltrimethylammonium Bromide Surfactants: Effect of pH and Alkyl Chain Length, J. Fluores. (2024) https://link.springer.com/article/10.1007/s10895-024-03896-2 (Multiwfn was not properly cited!)

17109 Mayank Khera, Navjot Kaur, Neetu Goel, First-Principles Characterization of Noncovalent Interactions in the Enantioselective Oxetane Ring Opening via SPHENOL-Based Chiral Phosphoric Acid Catalyst, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01022

17110 Haiyang Gao, Hairui Cai, Gege Yang, et al., Open-cage metallo-azafullerenes as efficient single-atom catalysts toward oxygen reduction reaction, J. Chem. Phys., 161, 074301 (2024) https://pubs.aip.org/aip/jcp/article-abstract/161/7/074301/3308083/Open-cage-metallo-azafullerenes-as-efficient

17111 Guo-Jun Kang, Yong-Fei Wu, Xue-Feng Ren, et al., The Nonradiative Decay Mechanism of Dinuclear Iridium Complexes: A Density Functional Theory Study, Phys. Chem. Chem. Phys., (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00819g/

17112 Wenjun Liu, Xinghui Jin, Fang Yuan, et al., Molecular design and theoretical investigation of TNI based materials, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003414

17113 Liyan Yang, Yingying Zhang, Yuxin Lai, et al., A computer-aided, heterodimer-based “triadic” carrier-free drug delivery platform to mitigate multidrug resistance in lung cancer and enhance efficiency, J. Coll. Interf. Sci., 677, 523 (2025) https://www.sciencedirect.com/science/article/pii/S0021979724018824 (Multiwfn was not properly cited!)

17114 Zhen Ji, Zhiyi Li, Xiaojuan Dai, et al., Photoexcitation-Assisted Molecular Doping for High-Performance Polymeric Thermoelectric Materials, JACS Au (2024) https://pubs.acs.org/doi/full/10.1021/jacsau.4c00567

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17116 Samiya Telli, Houria Ghodbane, Maroua Nessaibia, et al., Remediation of cationic dye from aqueous solution through adsorption utilizing natural Haloxylon salicornicum: An integrated experimental, physical statistics and molecular modeling investigation, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224018361

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17382 Xuan Zhou, Yuanyuan Wu, Yun Yang, et al., Bis(thiosemicarbazide)gallium(III) Complexes as Potent Anticancer Agents by ROS Induction and Mitochondrial Pathway Activation, Appl. Organomet. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.7720

17383 Hao Dong, Bo Wang, Xiandong Hao, et al., Kinetic and Thermodynamic Analysis of H2S Absorption by a Non-aqueous Absorbent of Monoethanolamine /Ethylene Glycol, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724021523

17384 Ende Huang, Siyue Liu, Xiaohu Zhou, et al., Vibrational Spectroscopy and Structural Characterization of Neutral and Cationic Hydroxyacetone, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024023809

17385 Zhongtian Dong, Zhiren Zhao, Hongling Zhang, et al., Hierarchical porous ACNF/MIL-68(In)–NH2 composites for rapid and efficient removal of losartan from water: Unveiling adsorption mechanisms and superior performance, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724069705

17386 He Huang, Zhongfu Zou, Yongjin Peng, Theoretical insights into a turn-on fluorescence probe based on naphthalimide for peroxynitrite detection, Heliyon (2024) https://www.cell.com/heliyon/fulltext/S2405-8440(24)13329-4

17387 Feride Akman, A comparative theoretical study on the structural, spectral, microtopology exploration ( ELF, RDG, IRI, TDM), NBO and nonlinear optical properties of Red170 from different solvents and substituents, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824004923

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17389 Liping Luo, Min Zheng, Erdeng Du, et al., Development of a New Permanganate/Chlorite Process for Water Decontamination, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c02257 (Multiwfn was not properly cited!)

17390 Ana Carolina Muro, Lourdes Valeria Maturano, Gustavo A. Echeverr´ıa , et al., Unravelling the importance of hydrogen bonds and dihydrogen interactions in the supramolecular assembly of a caryolan-1-ol derivative: an experimental and theoretical investigation., J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024023780

17391 Arnab Samanta, Manik Shit, Arnab Kanti Karan, et al., Zn(II)-based 2D coordination polymer bridged by isophthalate and Dipyridylsulphide : Structural characterisation, Schottky diode device and theoretical interpretation, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024023755 (Multiwfn was not properly cited!)

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17393 Xudong Zhang, Yang Deng, Yanhua Liu, et al., Theoretical exploration and experimental investigation of acidic deep eutectic solvents as green solvents to separate carbazole from model crude anthracene oil, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624032039

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17398 Rita S Elias, Qusay M A Hassan, Bahjat A Saeed, et al., Synthesis and study of nonlinear optical properties of an enaminone derived from dibenzoylmethane and N,N-diethylaminoaniline, Phys. Scripta (2024) https://iopscience.iop.org/article/10.1088/1402-4896/ad720c/meta

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17400 B. Borah, J. Saikia, Spectroscopic and Density Functional Theory Approach to Study the Interaction of Ibuprofen with Water Molecule, J. Sci. Res., 16, 647 (2024) https://dx.doi.org/10.3329/jsr.v16i3.70331

17401 Ao Zhang, Li Zhao, Wenwen Qu, et al., Construction of a 2D/2D Vs-ZnIn2S4/Zn-TCPP heterojunction for effective charge transfer to enhance photocatalytic hydrogen evolution, Sep. Purif. Technol., 354, 129473 (2025) https://www.sciencedirect.com/science/article/pii/S138358662403212X

17402 Chaonan Sun, Yingnan Liu, Shiyang Liu, et al., Identification and molecular mechanism of novel antioxidant peptide from fish sauce: A combined quantum chemistry and molecular simulation, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624027584

17403 Gandhikrishnan Gokul, Subbiah Thirumaran, Theerthu Azhamuthu, Synthesis, spectral, DFT and anticancer studies on bis(N-(3-methoxybenzyl)-N-(pyridin-3-ylmethyl)dithiocarbamato-S,S’)M(II) (M= Pd, Pt), J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224002371

17404 Zhen Zhang, Xiaoguang Zheng, Jiayi Li, et al., Mechanism of reinforced interfacial adhesion between steel slag and highly devulcanized waste rubber modified asphalt and its influence on the volume stability in steel slag asphalt mixture, Const. Build. Mater., 447, 138129 (2024) https://www.sciencedirect.com/science/article/pii/S0950061824032719

17405 Wei Chen, Qiong Wu, Wei Xu, et al., A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18), J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06125-6

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17407 Jie Huang, Haoyuan Zheng, Hong Xu, et al., Magnetic bimetallic Fe and Cu-loaded N-doped biochar for the activation of peroxomonosulfate for tetracycline degradation: DFT calculations and mechanism analysis, Appl. Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0169433224018725 (Multiwfn was not properly cited!)

17408 Xianwu Jing, Xiaofeng Lu, Wang Liu, et al., Distribution of potassium perfluoro (2-ethoxyethane) sulfonate in NaCl solution: insights from molecular dynamics simulation, J. Korean Phys. Soc. (2024) https://link.springer.com/article/10.1007/s40042-024-01172-x

17409 Tiancong Shi, Xi Chen, Xiao Zhou, et al., Azaindole-based asymmetric pentamethine cyanine dye for mitochondrial pH detection and near-infrared ratiometric fluorescence imaging of mitophagy, Chin. Chem. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S1001841724009276

17410 Haoyuan Zhu, Wenruo Li, Luzheng Zhao, et al., Anchored Bi with cobalt polyphthalocyanine enhances the reversibility of Bi2Te3 anode for endurable lithium-ion storage, J. Power Sources, 622, 235371 (2024) https://www.sciencedirect.com/science/article/pii/S0378775324013235

17411 Ededet A. Eno, Eban L. Kechi, Favour A. Nduoma, Henry O. Edet, In silico engineering of fullerene-like Al12N12 nanostructured for the adsorption of PH3, NH3, and COCl2 industrial affiffili-ate gases, Polytechnic Journal (2024) https://polytechnic-journal.epu.edu.iq/cgi/viewcontent.cgi?article=1828&context=home (Multiwfn was not properly cited!)

17412 Rajwinder Kaur, Savas Kaya, Konstantin P. Katin, Prakash Chandra Mondal, Understanding Charge Transport in Single Molecule of Rhenium(I) Compounds: A Computational Approach, Arxiv (2024) https://arxiv.org/pdf/2409.00686

17413 Naveen Kosar, Maira Amjad, Mohammad Z. Ahmed, et al., Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate, Comput. Theor. Chem., 1241, 114847 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003864

17414 Faryal Tahir, Muhammad Adnan, Zobia Irshad, et al., Advancements in optical and optoelectronic characteristics of benzotriazole-based asymmetric non-fullerene acceptors for organic photovoltaics, J. Phys. Chem. Solids, 196, 112301 (2025) https://www.sciencedirect.com/science/article/pii/S0022369724004360 (Multiwfn was not properly cited!)

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17416 Xudong Liang, Jianfang Li, Huiqin Jin, et al., Organic–Inorganic Interfacial Dipole Induced by Energy Level Alignment for Efficient Photocatalytic Sterilization, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c10334

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17418 Fei Pan, Markus Oeser, Pengfei Liu, Atomic perspectives on the impact of aggregate surface roughness: Unraveling changes in bond strength and failure modes at the bitumen-aggregate interface, Fuel, 379, 133011 (2025) https://www.sciencedirect.com/science/article/pii/S0016236124021604

17419 Zhengwu Liu, Yuan Zhang, Kun Wang, Longjiu Cheng, Hydrogenation activity of Lewis acid-base pairs: A new theoretical model to understand the degradation of CO/CO2 catalyzed by Frustrated Lewis pairs, Int. J. Hyd. Energy, 86, 1129 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924036073

17420 Yinan Wang, Shan Gao, Fangyu Wu, et al., Cryo-EM structures of a mycobacterial ABC transporter that mediates rifampicin resistance, PNAS (2024) https://www.pnas.org/doi/abs/10.1073/pnas.2403421121

17421 Xuan Yu, Chao Zheng, Shu-Li You, Chiral Brønsted Acid-Catalyzed Intramolecular Asymmetric Dearomatization Reaction of Indoles with Cyclobutanones via Cascade Friedel–Crafts/Semipinacol Rearrangement, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c09814

17422 Chengye Xing, Xiangwen Deng, Yibo Feng, et al., Local structure of iron and its role in the colouration of Qingbai (blue-greenish white) glazes: A multi-analytical study of Zhonghe wares from Guangxi, China (1100–1300 CE), J. Eur. Ceramic Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0955221924007659

17423 Liming Xie, Jinrong Shi, Ting Wang, et al., A Novel Crosslinked Hole Transport Layer with Enhanced Charge Injection Balance for Highly Efficient Inkjet-Printed Blue Quantum Dot-Based Light-Emitting Diodes, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c08943

17424 Deepak Kumar, Ashish Kumar Gupta, A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification, J. Chem. Phys., 161, 094108 (2024) https://pubs.aip.org/aip/jcp/article-abstract/161/9/094108/3311118/A-unique-approach-to-address-avoided-crossings-in

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17426 Hamed Soleymanabadi, Mehrnoosh Karimkhani, Afshin Taghva Manesh, Development of electronic nanosensor using B36 borophene nanosheets to detect phosgene: A molecular quantum mechanics approach, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003827 (Multiwfn was not properly cited!)

17427 Raul Guajardo-Maturana, Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Benzene–Ni10S20 Interaction. Host–Guest Features and Nuclear Magnetic Resonance Patterns toward Prototypical Metal-Based Active Cavities, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c02856

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17435 Xin Li, Qiong Xie, Mengshi Luo, Xiaohua Chen, Theoretical Insights into the Catalytic Oxidation of Phenols and Arylamines by Laccases via the Proton-Coupled Electron Transfer Mechanism, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c04426

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17440 Subhajit Saha, Sudipta Khamrui, Kumar Biradha, Light-Induced Antiferromagnetic to Ferromagnetic Transition in Halogen Substituted 1,4-Bis(imidazolyl)benzene Systems: An Effect of Spin–Orbit Coupling and π-Stacking in Enhanced Photomagnetism, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c10757

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17445 Fatma KANDEMIRLI, Serap SENTURK DALGIC, , Computational study of Be, Mg and Ca cations interacting with Isatin, J. Mater. ELect. Dev., 3, 21 (2024) http://www.dergi-fytronix.com/index.php/jmed/article/download/288/293

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17447 Ji-Bin Zhuo, Jian-Feng Yan, Yao-Feng Yuan, Electrochemical and optical recognition studies of anions using a multi-site ferrocene-based benzimidazolium receptor, J. Organomet. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0022328X24003656

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17449 Haodong Wang, Xiaoxue Nie, Lin Hao, Jinyan Zhang, Solid–Liquid Phase Equilibria of Chrysin in 12 Pure Solvents: Measurement, Model Evaluation, Solvent Effect, and Molecular Simulation, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00279 (Multiwfn was not properly cited!)

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17464 Yite Liu, Xue Wen, Tao Huang, Aishui Yu, Electrochemically induced interface by LiBOB to enhance cycling performance of LiFe0.4Mn0.6PO4 cathode for lithium-ion batteries, J. Power Sources, 623, 235398 (2024) https://www.sciencedirect.com/science/article/pii/S0378775324013508 (Multiwfn was not properly cited!)

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17467 Penglin Shen, Mengyao Shi, Qiang Yin, et al., Organically Coordinated Cu(II) Activated Peroxymonosulfate for Enhanced Degradation of Emerging Contaminants, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724022140

17468 Yifei Wang, Ze Wang, Pengfei Qin, Songgeng Li, Thermal Stabilities of Phenolic Resoles Prepared from Four Phenolic Compounds as Model Components of Bio-Oil, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202403054 (Multiwfn was not properly cited!)

17469 Chaojun Zhuang, Ying Yan, Sulfur and nitrogen co-doped carbon nanotube membrane coating on paper-like sintered stainless steel fibres for catalytic phenol degradation in structured fixed-bed reactor, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624032969

17470 Haoran Leng, Wenqian Li, Zhiying Lv, et al., Novel dual-photoelectrode Z-scheme PEC system for efficient TBBPA removal and debromination: Performance and promoting mechanism, J. Clean. Prod. (2024) https://www.sciencedirect.com/science/article/pii/S0959652624030348

17471 Y. Surendranaik, Talavara Venkatesh, Ereshanaik, Chethan, Synthesis, Characterization, and Optical Properties of Novel Heterocyclic Azo Dyes and Evaluation of Their Antioxidant Activity as an Active Sunscreen Agent, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202402411 (Multiwfn was not properly cited!)

17472 Jun Chen, Xue Li, Xiaohong Yang, et al., Sludge carbon promotes barium titanate piezoelectric property to activate persulfate degradation of enrofloxacin, J. Chem. Technol. Biotech. (2024) https://scijournals.onlinelibrary.wiley.com/doi/abs/10.1002/jctb.7740

17473 Lei Qin, Ruiqin Liu, Filip Sagan, et al., The strongest dative bond in main-group compounds. Theoretical study of OAeF- (Ae = Be – Ba), Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP01909A

17474 Jinjian Liu, Developing Transition-Metal-Catalyzed Difunctionalization and Hydrofunctionalization Methodologies of C=C Bonds, Dissertation of Cornell University (2024) https://www.proquest.com/openview/db2b7195c56bcb3d821c34b84334d7f7/1?pq-origsite=gscholar&cbl=18750&diss=y

17475 Shicheng Liu, Sitong Liu, Wenzhong Wang, et al., Mn-periodate complex in situ formed at Mn-N coordinate site in Mn-doped g-C3N5 for efficient and rapid water purification, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724070372

17476 Lemin Chen, Jihuan Xie, Yichun Bi, et al., Facile synthesis of Fe3O4 photothermal nanoparticles coated with poly-3,4-dihydroxybenzaldehyde for improved photothermal therapy of cancer cells, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724021678

17477 Guigui Ye, Yujie Yang, Wentao Yuan, et al., Multistimuli-Responsive Room-Temperature Phosphorescence: Adjustable Electrostatic Interactions and the Corresponding Accurate Molecular Packing, ACS Materials Lett., 6, 4639 (2024) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.4c01495

17478 Yang Li, Yueting Pu, Zheng Zhang, et al., Stereoselective Gridization of Ladder-Type Grids with Four Chiral Centers, Chin. J. Chem. (2024) https://onlinelibrary.wiley.com/doi/full/10.1002/cjoc.202400502

17479 Hao Dong, Tao Wang, Fengsheng Liu, et al., Unidirectional ice-templating for aerogel adsorbents: Excellent pore structure and high CO2 capture performance for direct air capture, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624033276

17480 Jiachen Wang, Haitao Li, Shoutong Diao, et al., Reactive behaviors and mechanism of methane/coal dust hybrid explosions inhibited by NH4H2PO4 and (NH4)2HPO4: A combined ReaxFF-MD and DFT study, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724070682

17481 Saurav Kumar, Neha Agnihotri, Mechanism of Ammonium Adsorption onto the Surface of Heteroatom Doped Graphene Quantum Dots, Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S235249282402347X

17482 Le Zhang, Tian-Qi Wang, Yan-Ping Fan, Infrared spectroscopic analysis of O-H bond dynamics in one-dimensional confined water and bulk water, J. Infrared Millim. Waves (2024) http://journal.sitp.ac.cn/hwyhmb/hwyhmben/article/pdf/2024131 (Multiwfn was not properly cited!)

17483 Congke Zhao, Yan Wu, Mengqi Li, et al., Allosteric site identification, virtual screening and discovery of a sulfonamide Hsp110-STAT3 interaction inhibitor for the treatment of hypoxic pulmonary arterial hypertension, Eur. J. Med. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0223523424007360

17484 Weixu Tang, Jianjian Wei, Shuting Wang, et al., Formation of highly toxic p-benzoquinones byproducts during ozonation of cresols, J. Environ. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S1001074224004480

17485 Hangyu Shi, Yifu Li, Lishan Zhang, et al., Bi2SiO5 Nanosheets as Piezo-photocatalyst for Efficient Degradation of 2,4-Dichlorophenol, Appl. Catal. B (2024) https://www.sciencedirect.com/science/article/pii/S0926337324008956

17486 Alvaro Soliz, Pedro Pablo Zamora, Juan Pablo Muena, et al., Experimental and DFT analysis of the concentration dependency of corrosion inhibition by a pyridine Schiff base for mild steel in HCl solution., Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724021472

17487 Mamta Pal, Anushree Maurya, Raj Shukla, et al., A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations, Mol. Simulat. (2024) https://www.tandfonline.com/doi/full/10.1080/08927022.2024.2397463

17488 Yuanyuan Li, Ying Gao, Zeyuan Gao, et al., Two New Multifunctional Hydrogen-Bonded Supramolecular Compounds Based on Viologen: Photochromism, Photocontrolled Fluorescence, and Ammonia Detection, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424701292

17489 Huimin He, Yaqing Chen, Aoyang Pu, et al., Strong and high-conductivity hydrogels with all-polymer nanofibrous networks for applications as high-capacitance flexible electrodes, npj Flexible Elect., 8, 56 (2024) https://www.nature.com/articles/s41528-024-00346-8

17490 Jin Huang, Xiaorong Ma, Hongyao Li, et al., Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation, Macromol. Theory Simulat. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/mats.202400040

17491 Yaakoub Saadallah, Zouaoui Setifi, Hela Ferjani, et al., The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain, J. Chem. Cryst. (2024) https://link.springer.com/article/10.1007/s10870-024-01028-z

17492 Jing Yan, Wencai Cheng Congcong Ding, et al., Research on the Stability and Response of Food Packaging Polystyrene Resin Materials to γ-ray Irradiation, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c04407

17493 P.U. Neenu Krishna, K. Muraleedharan, Benzothiadiazole based donor-acceptor-donor type of organic n-type semiconductors: A theoretical study, Mater. Sci. Semicond. Proc., 185, 108909 (2025) https://www.sciencedirect.com/science/article/pii/S1369800124008059

17494 Kexin Chen, Yuxuan Zhang, Bin Chen, et al., Structural characterization and pyrolysis mechanism of γ-O-4 in lignin unraveled by density functional theory simulation, Fuel, 379, 133065 (2025) https://www.sciencedirect.com/science/article/pii/S0016236124022142

17495 Xue’er Hu, Juan Zhou, Yaopeng Zhang, et al., Enhanced 3D electrochemical degradation of acrylonitrile with Fe-Cu@CB nanoparticles via the hydrogenation-oxidation synergistic processes, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S138358662403332X

17496 Di Wang, Gerald Pattenden, Kam Loon Fow, et al., Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory, J. Org. Chem. (2024) https://pubs.acs.org/doi/full/10.1021/acs.joc.4c00859

17497 Marcos de Lucas, Samuel Blazquez, Jacobo Troncoso, et al., Dressing a Nonpolarizable Force Field for OH– in TIP4P/2005 Aqueous Solutions with Corrected Hirshfeld Charges, J. Phys. Chem. Lett., 15, 9411 (2024) https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c02261

17498 Nannan Liu, Hongfeng Li, Theoretical Prediction on the Reaction of Dimeric Ca Hydride [(BDI)Ca(μ-H)]2 With 1,3-Cyclopentadiene to Produce [(BDI)Ca(μ-C5H5)]2: The Decisive Role of Aromatization, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.27477

17499 Khan Badshah, Adnan Ali Khan, Qaisar Ali, et al., Experimental and DFT investigation of ciprofloxacin adsorption onto ultra-high porous activated carbon from aqueous solutions, J. Disp. Sci. Technol. (2024) https://www.tandfonline.com/doi/abs/10.1080/01932691.2024.2399121

17500 Pham Vu Nhat, Nguyen Thi Bao Trang, Minh Triet Dang, et al., Tube-like Gold Clusters M2@Au17q (M = W, Mo; q = 0, ±1): Structure, Electronic Property, and Optical Nonlinearity, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02724

17501 Jing Li, An Ning, Ling Liu, Xiuhui Zhang, Atmospheric Bases-Enhanced Iodic Acid Nucleation: Altitude-Dependent Characteristics and Molecular Mechanisms, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c06053

17502 Quyan Su, Jia Han, Haili Yu, et al., Computational insights into the underlying mechanism of zinc ion-specificity of the fluorescent probe, BDA-1, Spectrochim. Acta A, 322, 124854 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1386142524010205

17503 Zuzhi Chen, Xiaoyang Liu, Dan Zhang, et al., Theoretical study on precise regulation of ESIPT reaction based on ICT effect of o-carborane derivatives, J. Mol. Struct., 1321, 139985 (2025) https://www.sciencedirect.com/science/article/pii/S0022286024024943

17504 Xiong Li, Theoretical Investigation on Molecular Properties of Baicalein (C15H10O5), the Major Component of Traditional Chinese Medicine Scutellaria Baicalensis Georgi, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424700584

17505 Chun Xiao, You Ran, Lei Yang, et al., 3, 4-Bis (3-nitrofurazan-4-yl) furoxan (DNTF) and 4-methoxy-1-methyl-3, 5-dinitro-1 H-pyrazole (DMDNP) based molten carrier with high energy and low sensitivity: Eutectic design and desensitization effect, Mater. Today. Commun., 41, 110383 (2024) https://www.sciencedirect.com/science/article/pii/S235249282402364X (Multiwfn was not properly cited!)

17506 Nai-Xin Zhang, Congzhi Wang, Jianhui Lan, et al., Actinide endohedral inter-metalloid clusters of the group 15 elements, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP02546F

17507 Chen Wang, Wen Lu, Wenhui Song, et al., Highly crystalline benzothiadiazole covalent organic framework for enhanced Cr(VI) photocatalytic reduction by constructing donor-acceptor structure, Appl. Catal. B, 361, 124583 (2025) https://www.sciencedirect.com/science/article/pii/S092633732400897X (Multiwfn was not properly cited!)

17508 Paúl Pinillos, Fernando Torres-Hernandez, Imanol Usabiaga, et al., Exploration of Carvacrol Aggregation by Laser Spectroscopy., Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02945c/

17509 Shuo Wang, Lian Wang, Hongshan Chen, Quasi-Degenerate Isomers and Bonding Nature of Ga12C, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424700894

17510 Soni Shukla, Prince Trivedi, Delna Johnson, et al., Synthesis, crystal structure analysis, computational modelling and evaluation of anti-cervical cancer activity of novel 1,5-dicyclooctyl thiocarbohydrazone, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02286f/

17511 Yousif Hussein Azeez, Khdir Ahmed Othman, Rebaz Anwar Omer, Ibrahim Nazem Qader, Comprehensive Computational Analysis of Molecular Properties and Interactions in Bioactive Compounds, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424700444

17512 Xingjiang Yu, Yuelin Zhong, Wenbo Dong, Longyu Li, Linear Oligo(phenylenevinylene)-Based Covalent Organic Frameworks, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc04045g/

17513 Yuntian Xiao, Chuanhua Wu, Yongkang Liu, et al., Biocompatible Nano-Cocrystal Engineering for Targeted Herbicide Delivery: Enhancing Efficacy through Stimuli-Responsive Release and Reduced Environmental Losses, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c08206

17514 Maria V. Kashina, Konstantin V. Luzyanin, Eugene A. Katlenok, Mikhail A. Kinzhalov, Green-light Hydrosilylation Photocatalysis with Platinum(II) Metalla-N-Heterocyclic Carbene Complexes, Chem. Eur. J. (2024) http://doi.org/10.1002/chem.202403264

17515 Yicheng Pan, Liujun Yang, Guan Wang, et al., Self-Assembly of Nanovesicles for Enhanced Adsorption and Efficient Photodegradation of 2,4,6-Trichlorophenol, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c10154

17516 Jiegui Du, Yujie Gui, Chaoliang Fu, Guannan Li, Large-scale molecular dynamics simulation and aggregate behavior research on asphalt, Case Stud. Constr. Mater., 21, e03749 (2024) https://www.sciencedirect.com/science/article/pii/S2214509524009008

17517 Yanli Liu, Ying Zhang, Kun Liu, et al., Density, Viscosity, Spectra and Quantum Chemistry Analysis of Dimethyl Sulfoxide and Ethylene Glycol Propyl Ether Mixtures, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424701267

17518 Qingyun Wan, Chi-Ming Che, Role of Centrosymmetry and Intermolecular Orbital Interactions in the Photophysics of Molecular Crystals and Aggregates, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c05501

17519 Rui Ding, Hengtong Xia, Yan Wu, et al., Ultrafine copper oxide nanoparticles immobilized on poly (4-vinylpyridine)-grafted UiO-66-NH2 as heterogeneous catalyst for oxidative homocoupling of terminal alkynes, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724021927

17520 Peng Zhang, Hao Li, Shuying Wang, et al., Dark NO2 Reduction on a Graphene Surface with Implications for Soot Aging and HONO Formation, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c03406

17521 Ya-Ru Meng, Min-Jie Xu, Shu-Fan Li, et al., Enhancing Two-Photon Excited Fluorescence of Metal–Organic Framework Single Crystals through Modulation of Inorganic Nodes, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c02941

17522 Baoyu Li, Dingrui Yin, Long Chen, et al., In-depth investigation of the iodine-nitrogen interaction mechanism using ab initio and density functional theory calculations, Comput. Theor. Chem., 1241, 114862 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004018 (Multiwfn was not properly cited!)

17523 Zhentao Bai, Xiangrui Li, Min Wang, et al., Efficient Thermally Activated Delayed Fluorescence Materials from Symmetric Anthraquinone Derivatives for High-Performance Red OLEDs, Org. Elect. (2024) https://www.sciencedirect.com/science/article/pii/S1566119924001538 (Multiwfn was not properly cited!)

17524 Youcef Megrouss, Salem Yahiaoui, Mansour Azayez, et al., Quantum Chemical Study, In Silico ADMET Profile Analysis, Molecular Docking, and MD Simulation of 5-(Furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione, Russ. J. Phys. Chem. A (2024) https://link.springer.com/article/10.1134/S0036024424701577

17525 Jiejing Zhang, Chong Hu, Yu Wu, et al., A novel strategy for Klebsiella sp. to resist high salt and high phenol environmental stress, Proc. Biochem. (2024) https://www.sciencedirect.com/science/article/pii/S1359511324003003

17526 Ying Chen, Zhengyu Tang, Yu-Cai He, Cuiluan Ma, Comprehensive investigation of enhancing enzymatic digestion of maize straw through the synergistic pretreatment of stearyl trimethyl ammonium bromide with ortho-hydroxybenzoic acid, Fuel, 379, 133053 (2025) https://www.sciencedirect.com/science/article/pii/S0016236124022026 (Multiwfn was not properly cited!)

17527 Junjie Li, Long Zhao, Xin Xing, et al., Solubility of Fmoc-l-valine in Fourteen Monosolvents: Characterization, Determination, Analysis, and Model Correlation, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00419

17528 Xinran Zhang, Zhiping Wang, Jiangang Guo, Strength and stability of π-π interaction between substituted benzene ring structures and graphene: Theoretical and molecular dynamics study, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624034178 (Multiwfn was not properly cited!)

17529 Feiyun Jia, Chenghua Zhang, Yongsheng Yang, Bo Zhang, et al., Mechanistic Insights into Rh-Catalyzed Asymmetric Synthesis of Silicon-Stereogenic Silazanes: The Origin of Enantioselectivity, Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00266

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17532 Evan Millam, Christos Deligkaris, Edmir O. Wade, 5-(Pyridin-3-yl)-3,4-dihydro-2H-furan-1-ium (NNKFI): a computational study of its physico-chemical properties, Royal Soc. Open Sci., 11, 230975 (2024) https://royalsocietypublishing.org/doi/full/10.1098/rsos.230975

17533 Donnie R. Moradas, Yingqi Tang, Francis Kirby Burnea, et al., Monosilicon Derivatives of Phenanthrene and Pyrene as Potential Singlet Fission Materials for High-Performance Solar Cells, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04894

17534 Deyan Li, Lu Sun, Ruifang He, et al., Hierarchically porous MgO/biochar composites for efficient CO2 capture: Structure, performance and mechanism, Chem. Eng. J., 498, 155607 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724070980

17535 Solomon O. Iyam, Uwamere O. Edeghor, Bitrus H. Andrew, et al., Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224002498

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17537 Linmeng Wang, Zhiyuan Liu, Hongyi Gao, et al., Unraveling Lewis acid-base sites in defected MOFs for catalyzing dicyclopentadiene hydrogenation via a DFT study and descriptor exploration, J. Catal., 439, 115747 (2024) https://www.sciencedirect.com/science/article/pii/S0021951724004603

17538 Jordan J. Winetrout, Krishan Kanhaiya, Joshua Kemppainen, et al., Implementing reactivity in molecular dynamics simulations with harmonic force fields, Nat. Commun., 15, 7945 (2024) https://www.nature.com/articles/s41467-024-50793-0

17539 Xiguang Li, Chunya Wu, Jiahao Wu, et al., Molecular Investigation of the Self-Assembly Mechanism Underlying Polydopamine Coatings: The Synergistic Effect of Typical Building Blocks Acting on Interfacial Adhesion, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c10816

17540 Qiandi Wang, Qiongying Xu, Wenzong Liu, et al., Transforming contaminant ligands at water–solid interfaces via trivalent metal coordination, Environ. Int. (2024) https://www.sciencedirect.com/science/article/pii/S0160412024005944

17541 Yasong Cao, Caili Zhang, Zhonghua Zhao, et al., Isomer Effect Study of Pyridinium-type Cationic Fluorophores: Multiple Functions and Internal Optical Mechanism, Mater. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qm/d4qm00578c/

17542 Junpeng Yue, Hanpei Yang, Lei Zhou, et al., At least five: Benefit origins of potassium and sodium co-doping on carbon nitride for integrating pharmaceuticals degradation and hydrogen peroxide production, Appl. Catal. B, 361, 124599 (2025) https://www.sciencedirect.com/science/article/pii/S0926337324009135

17543 Siting Ye, Xiaolong Shang, Ling Ao, et al., Decoding Long-Chain Fatty Acid Ethyl Esters during the Distillation of Strong Aroma-Type Baijiu and Exploring the Adsorption Mechanism with Magnetic Nanoparticles, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c05117

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17545 Hongbin Chen, Jie Bao, Ying Zhu, Electron-hole analysis of Phe electron excitation characteristics under implicit H2O solvent, International Conference on Future of Medicine and Biological Information Engineering (MBIE 2024), 1327018 (2024) https://doi.org/10.1117/12.3048413

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17548 C. Usha, Ali Raza Ayub, Anthoniammal Panneerselvam, et al., Growth, characterization, spectroscopic examination and computational analysis of optical properties of 3-Carboxypropanaminium DL-tartrate single crystal, J. Mater. Sci. (2024) https://link.springer.com/article/10.1007/s10854-024-13444-0

17549 Hamid Hadi, Ahmed Mahmoud Ahmed Mahmoud, Imen Cherif, et al., Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties, Synth. Met., 309, 117748 (2024) https://www.sciencedirect.com/science/article/pii/S0379677924002108

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17552 Ramkrishna Singh, Nikhil Kumar, Prathap Parameswaran, et al., Volatile fatty acid extraction from fermentation broth using hydrophobic ionic liquid and in-situ enzymatic esterification, RSC Sustain., (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/SU/D4SU00346B

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17554 Jie Li, Yu-bing Liu, Wen-qi, et al., Construction of fused N-oxide via in situ ring closure strategy: New pathway to high energy low sensitivity energetic compounds, Energ. Mater. Front. (2024) https://www.sciencedirect.com/science/article/pii/S2666647224000654

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17556 Yu-Ping He, Zhuo-Chen Li, Zi-Qi Wang, et al., Enamine Acylation Enabled Desymmetrization of Malonic Esters, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c09276

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17558 Tao Yang, Nuoling Qiu, Xia Lan, et al., Efficient Folded Molecules with Intramolecular Through-Space Charge Transfer for Near-Ultraviolet Organic Light-Emitting Diodes, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c02935

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17565 Hua-Rong Ren, Ya Liu, Yu-Ting Zhang, et al., A novel Zn MOFs as a multifunctional sensitive chemical sensor for the rapid detection of nitroaromatic compounds, Tetracycline, Fe3+, and degradation for methyl orange, Inorg. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0020169324004729

17566 Chuanxin Liao, Shirong Wang, Bo Chen, et al., Hybrid Local and Charge Transfer Emitters Utilizing Hyperconjugation Effect Towards Solution-Processed Ultra-Deep-Blue OLEDs with External Quantum Efficiency Approaching 12%, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202414905

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17569 Iqra Shafiq, Saadia Haq, Mashal Khan, et al., Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004055

17570 Xueli Jia, Ju Meng, Yufang Liu, Theoretical Investigation on Proton Transfer Directionality and Dynamics Behavior of 3-(Benzo[d]thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde with Two Asymmetric Proton Acceptors, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04647

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17587 Chuan Wang, Ziqiu Wang, Enhancing Students’ Understanding of Mechanochemistry through Quantum Chemistry Simulations, J. Chem. Educ. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.4c00523

17588 Gandhikrishnan Gokul, Subbiah Thirumaran, P. Vijaya, Synthesis and anticancer activity of Pd(II) and Pt(II) complexes of dodecyl based dithiocarbamate ligands: Insight into the C-H∙∙∙Pt interaction using X-ray structure, DFT, Hirshfeld surface and AIM analysis, J. Mol. Struct., 1321, 139998 (2025) https://www.sciencedirect.com/science/article/pii/S0022286024025079

17589 Tulsi R. Patel, Bishwajit Ganguly, The Role of Linkers and Frustrated Lewis Pairs Catalysts in the Formation of Zwitterionic 1,2-Anti-Addition Product with Non-Conjugated Terminal Diacetylenes: A Computational Study, J. Mol. Graph. Model. (2024) https://www.sciencedirect.com/science/article/pii/S1093326324001669

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17650 Paras Vivek, Sanjay Sharma, C. N. Ramachandran, Effect of Electron-Donating Substituents and an Electric Field on the ΔEST of Selected Imidazopyridine Derivatives: A DFT Study, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04355

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17667 Rida Fatima, Nabeel Shahzad, Tahreem Fatima, et al., Tailoring Diversified Peripheral Anchor Groups in Spirofluorene-Dithiolane-Based Hole Transporting Materials for Efficient Organic and Perovskite Solar Cells from First-Principle, Adv. Theory Simulat. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202400773

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17669 Jiayin Han, Guoxuan Gu, Yuan Gao, et al., Prototype Alarm Integrating Pulse-Driven Nitrogen Dioxide Sensor Based on Holey Graphene Oxide/In2O3, ACS Sens. (2024) https://pubs.acs.org/doi/abs/10.1021/acssensors.4c01647

17670 Qiang Wei, Lei Zhao, Modes of occurrence of beryllium in the Ge-rich coal deposit, Lincang, SW China: Theoretical insight into organic association and distribution, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424024920

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17685 Aleksandra Redzicka, Kamil Wojtkowiak, Andrzej Kochel, et al., Structure-Activity Relationship of 5-butyl-4,6-dimethyl-2-{[4-(o-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-pyrrolo[3,4-c]pyrrole-1,3(2H,5H)-dione: an experimental and theoretical study, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024025365

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17737 Hazem Elkady, Walid E. Elgammal, Hazem A. Mahdy, et al., Anti-proliferative 2,3-dihydro-1,3,4-thiadiazoles targeting VEGFR-2: Design, synthesis, in vitro, and in silico studies, Comput. Biol. Chem., 113, 108221 (2024) https://www.sciencedirect.com/science/article/pii/S1476927124002093 (Multiwfn was not properly cited!)

17738 Oluwaseye Samson Adedoja, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku & Yskandar Hamam, Advancing Zn-ion Battery Electrodes: Exploring the Potential of Graphene-Polythiophene Nanocomposites through First-Principles Analysis, J. Inorg. Organomet. Polym. Mater. (2024) https://link.springer.com/article/10.1007/s10904-024-03395-8 (Multiwfn was not properly cited!)

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17753 Santosh Kumar Yadav, Rajneesh Kumar, Ajeet Singh, Modeling of graphene like structure by utilizing phenanthrocarbazole for tailoring the second-order nonlinear optical properties, Mater. Sci. Semicond. Proc., 185, 108931 (2025) https://www.sciencedirect.com/science/article/pii/S1369800124008278

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17757 Shilpa Shajan, Krishnan Thirumoorthy, FeC4H2: A Potential Astrophysical Molecule Featuring Planar Tetracoordinate Iron to Unveil the Mystery of Missing Iron in Interstellar Medium, ACS Earth Space Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acsearthspacechem.4c00178 (Multiwfn was not properly cited!)

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17763 Bo Yang, Xu Zhang, Liguo Zhang, et al., Ionic Liquid-Based Grapeseed Oil Emulsion for Enhanced Anti-Wrinkle Treatment, Pharmaceuticals, 17, 1273 (2024) https://doi.org/10.3390/ph17101273

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17765 Xiurong Chen, Shuang Tian, Pengkang Zhang, et al., Investigation of Acid-Activated Iron-Based Bentonite Materials for the Oxidation Mechanism of Dimethyl Disulfide, J. Cleaner Prod. (2024) https://www.sciencedirect.com/science/article/pii/S0959652624031883

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17767 Pu Zheng, Xinru Chen, Chunyang Zhao, et al., Integrating strategy to investigate the formation and stabilization mechanisms of Curcumin-Cyclodextrin inclusion complexes: Experimental characterizations and multi-scale computational simulations, Food Hydrocoll., 159, 110679 (2025) https://www.sciencedirect.com/science/article/pii/S0268005X24009536

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17777 Ghodrat MahmoudiIsabe, Garcia-Santos, Elena Labisbal, et al., A Nanosized Porous Supramolecular Lead(II)–N′-phenyl(pyridin-2-yl)methylene-N-phenylthiosemicarbazide Aggregate, Obtained Under Electrochemical Conditions, Inorg. Chem. (2024) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c02182

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17786 Yu Zhang, Ruifeng Zhang, Chak K. Chan, et al., Theoretical investigation on the oxidation mechanism of methylglyoxal in the aqueous phase, Chemosphere (2024) https://www.sciencedirect.com/science/article/pii/S0045653524023233

17787 Anna A. Druzina, Olga B. Zhidkova, Sergey A. Anufriev, et al., New Allyl Derivative of Curcumin:Synthesis and Crystal Structure of (1E,6E)-4-Allyl-1,7-bis(4′-Allyloxy-3′-Methoxyphenyl)hepta-1,6-Diene-3,5-Dione, Preprints (2024) https://doi.org/10.20944/preprints202409.2182.v1

17788 Anisa Kirana Fadilah Achmad, Nur Allif Fathurrahman, Eko Sri Kunarti, et al., Optimizing cold-flow properties and oxidation stability of B40 biodiesel blend with turpentine oil and ethanol: Experimental and quantum chemical approach, Fuel, 381, 133258 (2025) https://www.sciencedirect.com/science/article/pii/S0016236124024074

17789 Zheng Lv, Guozhen Liu, Zhiyong Wang, et al., Surface Property Regulation of a Magnetron-Sputtered NiOx Hole Transport Layer for High-Performance Inverted Perovskite Solar Cells, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c14300 (Multiwfn was not properly cited!)

17790 Zhiming Wang, Jingli Lou, Xuecheng Guo, et al., New-record effi ciency in non-doped ultraviolet OLEDs: Hot-exciton emitters by a crossed long-short axis design boostingEQE up to 8.3% and emission peak close to 380 nm, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-4916381/v1 (Multiwfn was not properly cited!)

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17812 Vinodkumar Ramalingam, T. Jayavarathanan, S. Periandy, T. Sivaranjani, Investigation of Spectroscopic Characterization, Crystal Structure, and Antitumor Activity of a Novel 2ATP Molecule, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024025572 (Multiwfn was not properly cited!)

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17816 Wei Jian, Insights into the role of iron coordination in the enhanced photoactivity of MAPbI3/iron oxides heterojunctions, Inorg. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qi/d4qi02039a/

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17826 Yidan Xie, Pengfei Wu, Wenxiu Yao, et al., Quantum chemistry − guided design of luminescent Triphenylene − based co-crystals: Unveiling heavy atom for enhanced fluorescence lifetime, J. Crystal Crowth (2024) https://www.sciencedirect.com/science/article/pii/S0022024824003452

17827 Congying Lu, Xinyi Xu, Zhenyu Yuan, et al., Molecular dynamic simulation study on effect of anionic–nonionic surfactants on decane desorption from SiO2 surface, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224022219 (Multiwfn was not properly cited!)

17828 Preeti Nanda Sahu, Anjali Devi Vasarla, Rajesh Kumar Kumili, Anik Sen, et al., Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004407

17829 Yaqi Jiao, Junxin Jia, Jiaying Gu, et al., Insights into the enhanced adsorption of glyphosate by dissolved organic matter in farmland Mollisol: effects and mechanisms of action, Environ. Geochem. Health, 46, 459 (2024) https://link.springer.com/article/10.1007/s10653-024-02210-0 (Multiwfn was not properly cited!)

17830 Xinlei Gao, Shuli Wei, Xu Liu, et al., Three stable nitrogen-rich Ce-N compounds predicted from first-principles calculations at high pressure, Phys. Lett. A (2024) https://www.sciencedirect.com/science/article/pii/S0375960124006431

17831 Xiaomei Huang, Shan Lin, Guangyu Li, et al., Aspilactonol J: A New Cytotoxic Polyketide Isolated from the Marine-Derived Fungus Aspergillus sp. w2-13, Rec. Nat. Prod. (2024) http://www.acgpubs.org/doc/20240930144706477-RNP-2406-3252.pdf

17832 Computational insights into the electronic structure and adsorption properties of CN, CNCl, and NO2 on metal (Na, Zn, and Al,) doped fullerene surfaces, Chem. Papers (2024) https://link.springer.com/article/10.1007/s11696-024-03711-z

17833 Wenlei Qin, Kaiheng Guo, Chunyan Chen, Jingyun Fang, Differences in the Reaction Mechanisms of Chlorine Atom and Hydroxyl Radical with Organic Compounds: From Thermodynamics to Kinetics, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c03872

17834 Shuai Lian, Xiaoqiong Li, Xuefei Lv, A Novel SERS Label-Free Sensing Strategy for DON and NIV: A DFT Study on the Interaction between DON/NIV and Ag/Au, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c02191

17835 Jiangen Huang, Xuexia Liu, Jia Li, et al., Quantum Chemical Approaches for Manipulation and Evaluation of Intracage Microelectric Field Strength of Molecular Containers in Y@C64 and Y@C64X4 (X = Cl, F, and H, Y = NH4Cl, H3O–Cl, and 2H2O), J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04407

17836 Xin He, Yujie Zhang, Haomiao Li, et al., Improving the reliability of classical molecular dynamics simulations in battery electrolyte design, J. Energy Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2095495624006624

17837 G. Vengatesh, N. Vinushya, G.M. Jayaprakash, et al., Crystal structures, NCI-RDG, Hirshfeld surface and energy framework analysis of tetra aryl substitute bispidine and oxaquinuclidine core containing derivatives: A potential COVID-19 drug candidate, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602402711X (Multiwfn was not properly cited!)

17838 Sourav Sutradhar, Gayathri K. Suresh, Suryakamal Sarma, et al., Sulphide and iodide anion recognition by a selective copper hydrogel of a chloro substituted terpyridine ligand, Inorg. Chem. Commun., 170, 113263 (2024) https://www.sciencedirect.com/science/article/pii/S1387700324012528

17839 Abdulraheem K. Bello, Mohammed T. Abdullahi, Muhammad N. Tahir, Abdulaziz A. Al-Saadi, SERS activity of silver nanoparticles and silver-modified 2D graphitic carbon nitride towards ciprofloxacin drug, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524014033

17840 Qinhao Guan, Lihua Tang, Man Xu, et al., Mechanism of flavonols for binding protein and inhibiting cell activity: Regulation by B-ring hydroxyl groups and Cu(II) coordination, Food Biosci., 62, 105213 (2024) https://www.sciencedirect.com/science/article/pii/S2212429224016432

17841 Altaf Hussain Pandith, Kaniz Fatima, Aaliya Qureashi, et al., Unveiling the Optoelectronic Structure and Photovoltaic Potential of ZrO2@GO through Cosensitization with Squaraine Dye in DSSC: A Computational Study, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj03411b/

17842 Jianqiao Xu, Junyan Wei, Xinyuan Wei, et al., Photodegradation of polychlorinated biphenyls (PCBs) on suspended particles from the Yellow River under sunlight irradiation: QSAR model and mechanism analysis, Water Res., 267, 122547 (2024) https://www.sciencedirect.com/science/article/pii/S0043135424014465

17843 Kaiyan Zhang, Ting Li, Peng Song, et al., Molecular engineering and structure–property relationship based on D–A chlorophyll derivative and the application in organic solar cells, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02154a/

17844 Pramod Kumar, Rituraj Purohit, Exploring cyclodextrin-glabridin inclusion complexes: Insights into enhanced pharmaceutical formulations, J. Mol. Liq., 414, 126160 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224022190

17845 Zhenhai Shi, Zijian Xu, Zhuanyi Liu, et al., Aerogel-Driven Interface Rapid Self-Gelation Enables Highly Stable Zn Anode, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202414451

17846 Mariusz Michalczyk, Steve Scheiner, Wiktor Zierkiewicz, Attraction versus Repulsion between Methyl and Related Groups: (CH3NHCH3)2 and (CH3SeBr2CH3)2, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400495

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17848 Mohammad Asad, Muhammad Nadeem Arshad, Naved Azum, et al., Chitosan/La catalyzed synthesis of novel ferrocenated spiropyrrolizidines: Green synthesis, crystallographic, DFT and Hirshfeld surface studies, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024027492

17849 Daniil A. Shitov, Mark V. Kaplanskiy, Elena Yu. Tupikina, Influence of the Fe(II) Spin State on Iron-Ligand Bonds in Heme Model Iron-Porphyrin Complexes with 4, 5 and 6 Ligands, ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.202400550 (Multiwfn was not properyly cited!)

17850 Cai-Yue Gao, Bin-Bin Pei, Si-Dian Li, Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzene, J. Comput. Chem. (2024) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27483

17851 Jiangyi Tong, Haiyang Li, Rui Jin, et al., KCl supported by γ-Al2O3 for selective adsorption of gaseous oxidized mercury: Preparation and adsorption mechanism, Asia-Pacific J. Chem. Eng. (2024) https://onlinelibrary.wiley.com/doi/full/10.1002/apj.3161

17852 Jingfei Chen, Quan Dong, Ziang Liu, et al., Bi Cluster Engineering for Tunable Broadband NIR Optical Response, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202413989 (Multiwfn was not properly cited!)

17853 Nagisa Ishida, Yuuki Nishida, Shohei Hamada, et al., Brønsted acid-stibine oxide complexes as organocatalysts for the activation of alkenes, Asian J. Org. Chem. (2024) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202400496

17854 Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Experimental and DFT Analysis To Anchor the Role of SO2 in the Heterogeneous NO Reduction over a Char Surface: SOx-Mediated Oxygen Rearrangement, Energy Fuels (2024) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.4c03500

17855 Daniel G. Malu, Abo I. Nta, Ita I. Oyosukhu, et al., Probing the impact of group 7 transition metals (TM: Mn, Tc, Re) encapsulated Ge-doped graphitic carbon nitrides (TM_Ge@g-C3N4) nanostructure as sensors for fenitrothion; an organophosphate insecticide, Nano-Structures & Nano-Objects, 40, 101367 (2024) https://www.sciencedirect.com/science/article/pii/S2352507X24002798 (Multiwfn was not properly cited!)

17856 Weiming Xiang, Dong Wan, Wentao Zhou, et al., Direct and indirect photodegradation mechanism of ractopamine in aquatic environment, J. Hazard. Mater., 480, 136082 (2024) https://www.sciencedirect.com/science/article/pii/S030438942402661X

17857 Jidong Jia, Tianwei Zhang, YinLin Lu, et al., Study of Two-Photon induced excited state absorption of Three-Branched triphenylamine Derivatives: Cooperative and Anti-Cooperative effect of electron transition in the excited state, J. Photochem. Photobiol. A, 459, 116078 (2025) https://www.sciencedirect.com/science/article/pii/S1010603024006221

17858 Wei Xia, Zhijie Zhou, Liangzheng Sheng, et al., Bioinspired recognition in metal-organic frameworks enabling precise sieving separation of fluorinated propylene and propane mixtures, Nat. Commun., 15, 8716 (2024) https://www.nature.com/articles/s41467-024-53024-8

17859 Karwan Wasman Qadir, Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption mechanism of CO, CO2, NO, NO2, and SO2 gases onto AlNNT(m,n)_k, (m = 5, 7; n = 0, 5, 7; k = 3–9), Mater. Sci. Semicond. Proc., 185, 108973 (2025) https://www.sciencedirect.com/science/article/pii/S1369800124008692 (Multiwfn was not properly cited!)

17860 Jialong Yang, Shanshan Dai, Wei Fan, et al., Mechanisms and efficiency of CO2 absorption in polyamidoamine dendrimers: Experiments and theoretical calculations, J. Environ. Chem. Eng. (2024) Mechanisms and efficiency of CO2 absorption in polyamidoamine dendrimers: Experiments and theoretical calculations

17861 Nikunj Kumar, Puneet Gupta, Every reaction Detail Matters: An in silico driven Step-by-Step Guide to understand the B2O3-Catalyzed CO2 to cyclic carbonates conversion, J. Catal., 439, 115787 (2024) https://www.sciencedirect.com/science/article/pii/S0021951724005001

17862 Xiao Chen, Hanhua Xu, Zhenfeng Xi, Junnian Wei, (C5Me5)/enolamido lutetium dinitrogen complex promoted by the deprotonation on amidinate ligand, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc04338c/

17863 Liam Harrison Britt, Yuming Zhao, Mechanistic study of double boron-silicon exchange reactions between dibenzosiloles and boron tribromide, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03118k/

17864 Ahmed H. Ragab, Abeer A. Hassan, Adnan Ali Khan, Al-Decorated C20 Fullerene as a Promising Noble Metal-Free Catalyst for CO Oxidation: A DFT Study, ChemistrySelect, 9, e202400867 (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202400867

17865 Tao Chen, Guangzhu Cao, Yi Qiang, et al., Effective removal of Pb (II) from wastewater by zinc-iron bimetallic oxide-modified walnut shell biochar: A combined experimental and DFT calculation approach, J. Environ. Manag., 370, 122757 (2024) https://www.sciencedirect.com/science/article/pii/S0301479724027439

17866 Gurumallappa Gurumallappa, Chiao-Fan Chiu, Chi-Liang Ho, et al., Synthesis, structure and non-covalent interactions of trans-[2-(HCF2(CF2)3CH2OCH2)2-py-PdCl2] complex: rare C−F⋯F−C halogen bonds and blue-shifting C−H⋯X hydrogen bonds, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024028126

17867 Xiao-Xing Wang, Cheng-Rong Zhang, Rui-Xiang Bi, et al., Tuning local charge polarization of covalent organic frameworks for enhanced photocatalytic uranium (VI) reduction, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724079749 (Multiwfn was not properly cited!)

17868 Hongwei Yang, Zhun Ran, Yimeng Luo, et al., Exploration and Design of Carbon Dot-Based Long Afterglow Materials Using Active Machine Learning and Quantum Chemical Simulations, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c11418

17869 R. Sahana, R. Shanmugam, S. Latha, et al., 1,4 Dioxane - Methanol Complexation: Quantum chemical calculations and Topological analysis, ResearchSquare (2024) https://www.researchsquare.com/article/rs-5028738/v1

17870 Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Ejaz Ahmed, et al., Quantum Chemical Investigation for Enhanced Electrochemical Sensing of Toxic Gases by HexaazaphenH₂, New. J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj02845g/

17871 Keming Li, Yuanle Su, Zhe Sun, et al., Highly planar charge transport channels in novel thiophene S,S-dioxide-based polymers for efficient photocatalytic CO2-to-CO conversion, Sep. Purif. Technol., 356, 129942 (2024) https://www.sciencedirect.com/science/article/pii/S1383586624036815

17872 gan jin, Caijin Lei, Guangbin Cheng, Hongwei Yang, Synthesis of novel insensitive heat-resistant explosive based on the fused-tricyclic skeleton, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj03802a/

17873 Fiza Noor Zahara, J. Keshavayya, Chethan Krishnamurthy, et al., Spectroscopic and Computational Investigations of Azo-Hydrazone Tautomeric Forms of Diethylamino Phenol-Based Mono-azo Molecules and Their In Vitro Biological Evaluations, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202402963 (Multiwfn was not properly cited!)

17874 JOSÉ OSMAR DE SOUZA JÚNIOR, STUDY OF Sn2+ AND In3+ IONS IN THE DEEP EUTECTIC SOLVENT ETHALINE WITH SURFACTANTS: ANALYSIS OF INTERACTIONS THROUGH MOLECULAR DYNAMICS, QUANTUM THEORY OF ATOMS IN MOLECULES AND ELECTRON LOCALIZATION FUNCTION, Dissertation of UNIVERSIDADE FEDERAL DO CEARÁ (2024) https://repositorio.ufc.br/bitstream/riufc/78416/3/2024_dis_josouzajunior.pdf

17875 Guo-Wei Guan, Su-Tao Zheng, Yu Jiang, Qing-Yuan Yang, CdS Supporting the Growth of Cd-TCPP(Pt) for High Photocatalytic Hydrogen Evolution Rates under Visible Light and Sunlight, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c01793

17876 Congjian Ni, Xiaoli Ma, Ziyuan Pang, Zhi Yang, Solubility of Bis(salicylidene)-trans-1,2-cyclo-hexanediamine: Determination, Modeling, and Simulation Study, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00384

17877 Xinmeng Xu, Zuoshuai Xi, Danfeng Zhao, et al., Regulating electron transfer between valence-variable cuprum and cerium sites within bimetallic metal–organic framework towards enhanced catalytic hydrogenation performance, J. Coll. Interf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0021979724023786 (Multiwfn was not properly cited!)

17878 Mahmoud A.S. Sakr, Hazem Abdelsalam, Omar H. Abd-Elkader, et al., Unlocking the potential of borophene nanoribbons for efficient hydrogen storage, Chem. Phys. (2024) https://www.sciencedirect.com/science/article/pii/S0301010424003112

17879 Bumaliya Abulimiti, Huan An, Gulimire Yaermaimaiti, et al., Observation of reversible conformational interconversion accompanied by 3p internal conversions in Rydberg-excited N,N-dimethylethylamine, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524014458

17880 Lourdes A. Gotopo, Jorge A. G¨uida, Gustavo Echeverr´ıa, et al., Molecular Recognition of Halogen-Bond of Diiodine with an Ambidentate Ligand: Fluorometry as Lead Strategy for Analysis in Solution, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024028291

17881 Liyu Shi, Xuezhi Peng, Ting Xiang, et al., The catalytic reduction-oxidation collaborative processes for enhanced elimination of TBBPA over Pd/CeO2-R catalyst, J. Environ. Chem. Eng., 12, 114418 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724025491

17882 Yikun Zhou, Junhong Ma, Yang Yuan, et al., A versatile electrolyte additive enabling highly reversible Zn anode in aqueous zinc-ion batteries, J. Energy Storage, 102, 114123 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24037095 (Multiwfn was not properly cited!)

17883 Xun-Jie Mei, Huai-Qian Wang, Jia-Ming Zhang, et al., Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design, Phys. Lett., 526, 129979 (2024) https://www.sciencedirect.com/science/article/pii/S037596012400673X

17884 Lingyuan Chen, Ting You, Yingzhe Liu, Xiaohui Duan, Prediction Model for Coformer Screening of Energetic Eutectics Based on Flory-Huggins Interaction Parameter, Propellants, Explosives, Pyrotechnics (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202400048

17885 Na Mi, Liuqing Huang, Xinhao Wang, et al., Photochemical Transformation of Ibuprofen and Chlorophene Induced by Dissolved Organic Matter, Bullet. Environ. Contamin. Toxicol. (2024) https://link.springer.com/article/10.1007/s00128-024-03953-3 (Multiwfn was not properly cited!)

17886 Xin Zheng, Guanglei Li, Jingyi Zhang, et al., Utilization of Schiff base ligands to chelate Ag+ for highly specific and sensitive Hg2+/Ag+ immunoassay, Microchem. J., 207, 111898 (2024) https://www.sciencedirect.com/science/article/pii/S0026265X24020101

17887 Nabeel Shahzad, Shahzad Ali Shahid Chatha, Javed Iqbal, et al., Enhancing perovskite solar cells performance through tailored design: pyridine-functionalized phenothiazine derivatives with modified end-capped acceptor moieties, Eng. Res. Express, 6, 045316 (2024) https://iopscience.iop.org/article/10.1088/2631-8695/ad82a8/meta

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17889 Jinkun Guo, Shiliang Huang, Liyuan Wei, et al., Dinitromethyltetrazole (DNMT)-based energetic coordination polymers (ECPs) as lead-free primary explosives and laser initiators, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj03134b/

17890 Wei Xu, Luye Sun, Yuan Guo, et al., Tuning aromaticity of cyclocarbons by heteroatom doping, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-5208561/v1

17891 Rong Huo, Rui Ren, Lin Wang, et al., Atomically precise Cu32 nanoclusters with selenide doping: Synthesis, bonding, and catalysis, Aggregate (2024) https://onlinelibrary.wiley.com/doi/10.1002/agt2.679

17892 Xue Tan, Wen-Ji Bai, Yu-Bing Shi, et al., DFT Investigation on Palladium-Catalyzed [2 + 2 + 1] Spiroannulation between Aryl Halides and Alkynes: Mechanism, Base Additive Role, and Solvent and Ligand Effects, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04423

17893 Yue-Ming Yu, Xue-Jie Li, Fan-Zhi Bu, et al., Drug–Drug Cocrystal Alloy and Nanoformulation of Cytarabine: Optimized Biopharmaceutical Property and Synergistic Antitumor Efficacy, Mol. Pharmaceutics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.molpharmaceut.4c00733

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17895 Satosh Ohtsuka, Theoretical Study of Atomically Precise Gold Nanoclusters, Msc. dissertation of State University of New York (2024) https://www.proquest.com/docview/3114635361/fulltextPDF/5B415403336645D7PQ/1

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17898 Jia Ding, Shengyu Zhou, Chenglong Qiu, et al., In-situ Water Separation Enhanced Methyl Glycolate Oxidation to Methyl Glyoxylate by Catalytic Membrane Reactor, J. Membrane Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0376738824009979

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17905 Guillermo E. Quintero, Catalina Espinoza, Jhesua Valencia, et al., Quinolin-2(1H-)-one-isoxazole dye as an acceptor for mild addition of bisulfite in cationic or zwitterionic aqueous micellar solutions, New J. Chem., 48, 17605 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj03295k

17906 Chenyu Ge, Qianxin Sun, Ruoyu Zhang, et al., Intramolecular interaction induced C–C cleavages in fructose conversion in polar aprotic solvents—origin of the formation of excess formic acid and oligomers, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03317e/

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17908 Ming-Cheng Liu, Jia-Qi Du, Qian Sun, En-qing Gao, Europium doping promoted intermolecular charge transfer in UiO-67-CDC for ultrasensitive turn-on colorimetric detection of an anthrax biomarker, CrystEngComm (2024) https://pubs.rsc.org/en/content/articlelanding/2024/ce/d4ce00940a/

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17912 Hai-Wei Zhang, Na Tuo, Bo Li, et al., A dual-channel fluorescent probe based on salamo-Cu(II) complex for sensitive detection of S2- in river and tap water, J. Mol. Struct., 1321, 140270 (2025) https://www.sciencedirect.com/science/article/pii/S0022286024027790 (Multiwfn was not properly cited!)

17913 Sharvan Kumar, Kalyanashis Mandal, Ajayakumar M. R., et al., Unravelling the intramolecular n → σ* interaction in ultra-electron deficient naphthalenediimides and their radical ions, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02834a/

17914 Kangkan Sarmah, Farnaz Yashmin, Amlan J. Kalita, et al., C(P)42+: a viable planar tetracoordinate carbon species, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02205j/

17915 S. Sundaram a, N. Pongali Sathya Prabu, Theoretical exploration of binary mixtures derived from hydrogen bond liquid crystalline soft materials for optical device fabrication, J. Mol. Liq., 414, 126165 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224022244

17916 Hong Liu, Ruibao Jia, Xiaodong Xin, et al., Integration of vacuum UV/peroxydisulfate and reductive processes for the thorough defluorination of 8:3 fluorotelomer carboxylates: The critical contribution of preoxidation, J. Water Proc. Eng., 67, 106268 (2024) https://www.sciencedirect.com/science/article/pii/S2214714424015009

17917 Yueru Wang, Xiaolin Dang, Jingxiao Zhang, et al., Molecular Docking and Molecular Dynamics Simulations of the Urease Inhibitory Activity of 2,3-Dihydroxybenzohydrazide Derivatives, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202401432

17918 Bouchra Balkard, Remi Nguyen, Moulay Driss Mellaoui, et al., Exploring the Corrosion Potential of Three Bio-Based Furan Derivatives on Mild Steel in Aqueous HCl Solution: An Experimental Inquiry Enhanced by Theoretical Analysis, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c06670 (Multiwfn was not properly cited!)

17919 N. Kumari, S. Murugavel, D. Lakshmanan, R. Kant, STRUCTURE, QUANTUM CHEMICAL, DENSITY OF STATES, AND MOLECULAR DOCKING ANALYSIS OF SOME CHOLANE DERIVATIVES, J. Chem., 17, 1587 (2024) https://rasayanjournal.co.in/admin/php/upload/4339_pdf.pdf

17920 Zi-Lu Zhang, Jia-Hui Xin, Ping Fu, et al., Thermally stable thin-film composite nanofiltration membranes derived from 3,3′-diaminobenzidine, J. Membrane Sci., 713, 123386 (2025) https://www.sciencedirect.com/science/article/pii/S0376738824009803

17921 Ting-Ting Liu, Yan Yan, Yu Yang, Na Hou, A DFT study of the second-order nonlinear optical properties of [22]smaragdyrin-BF2-NiII porphyrin fused hybrids, Comput. Theor. Chem., 1241, 114907 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004468

17922 Nand Lal Verma, Shilendra Kumar, Mohit Kumar, et al., Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug, Spectrochim. Acta A, 326, 125263 (2025) https://www.sciencedirect.com/science/article/pii/S138614252401429X

17923 S. Gayathri, M. Saravanakumar, P. Manikandan, et al., Quantum computational and experimental spectroscopic investigation (FT-IR, Raman, UV–Vis), PES, LHE and topological investigations of 7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione, J. Photochem. Photobiol. A, 459, 116067 (2025) https://www.sciencedirect.com/science/article/pii/S1010603024006117

17924 César Barrales‑Martínez, Rocío Durán, Julio Caballero, Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06171-0

17925 T. Aiswarya, K. K. Singh, Incrimination and impact on recovery times and effects of BN nanostructures on antineoplastic drug-electronic density study, J. Mol. Model., 30, 372 (2024) https://link.springer.com/article/10.1007/s00894-024-06167-w

17926 Yi Li, Zhiyi Pang, Jiwen Huang, Rui Qin, Effect of external electric field on the microstructure of FEPM rubber insulation based on molecular simulation, Coll. Polym. Sci. (2024) https://link.springer.com/article/10.1007/s00396-024-05328-w

17927 Weipeng Song, Rui Zhang, Huai Liu, et al., Hybrid zeolites in 1,4-dioxane-mediated co-solvent efficiently convert glucose to the biofuel 5-ethoxymethylfurfural, Appl. Catal. B, 361, 124684 (2025) https://www.sciencedirect.com/science/article/pii/S0926337324009986

17928 Shuang Chen, Xiaofei Chen, Dongping Qiu, et al., Synthesis, pharmacological evaluation, and modeling of novel quaternary ammonium salts derived from β-carboline containing an imidazole moiety as angiogenesis inhibitors, Bioorg. Med. Chem., 114, 117946 (2024) https://www.sciencedirect.com/science/article/pii/S0968089624003602

17929 Jiahao Wei, Xinyue Sun, Fan Li, et al., Synergistic electronic regulation and piezocatalytic effect in CoTiO3-BaTiO3 heterojunction for boosting fenton-like oxidation toward pollutants degradation, Chem. Eng. J., 499, 156524 (2024) https://www.sciencedirect.com/science/article/pii/S138589472408015X

17930 Mingxiao Jin, Xinde Li, Peng Jin, Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals, Chem. Phys. Lett., 856, 141676 (2024) https://www.sciencedirect.com/science/article/pii/S0009261424006183

17931 Kangliang Pan, Zhenjie Qian, Zhiwei Liu, et al., Identification of fenfluramine adulteration in slimming foods using a highly sensitive immunoassay, Talanta, 282, 127007 (2025) https://www.sciencedirect.com/science/article/pii/S0039914024013869

17932 Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun, Adsorption of drugs on B12N12 and Al12N12 nanocages, RSC Adv., 14, 31756 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra05586a

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17934 Debabrata Halder, Abdelazim M. A. Abdelgawwad, Antonio Francés-Monerris, Cobaltabis(dicarbollide) Interaction with DNA Resolved at the Atomic Scale, J. Med. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c01426

17935 Yiran Xu, Yuxi Song, ZhiLi Chen, et al., Demonstration of MAX phases as triple functional artificial solid electrolyte interphase for ultralong life lithium metal anodes, J. Coll. Interf. Sci., 679, 737 (2025) https://www.sciencedirect.com/science/article/pii/S002197972402349X

17936 Xuya Jiang, Jianbiao Liu, Fang Wang, et al., Achievement of biochar photocatalytic performance by synergistic oxidation of sulfuric acid/hydrogen peroxide: Towards revealing the mechanism of synergistic oxidation on photocatalytic performance, J. Water Proc. Eng., 67, 106292 (2024) https://www.sciencedirect.com/science/article/pii/S2214714424015241

17937 Cihat Güleryüz, Sajjad H. Sumrra, Ayesha Mohyuddin, et al., Theoretical calculations of nonlinear optical responses for interpreting nonconjugated molecular systems to affect non-optimal properties, Spectrochim. Acta A, 326, 125244 (2025) https://www.sciencedirect.com/science/article/pii/S1386142524014100

17938 Bolin Mou, Shimin Wu, Interactions between polycyclic aromatic hydrocarbons (PAHs) and phospholipids cause PAH migration into wet gums during the oil degumming process, Food Chem., 464, 141578 (2025) https://doi.org/10.1016/j.foodchem.2024.141578

17939 Miaomiao Yan, Jiawang Hou, Jiong Zhou, Effective Adsorption of Cyclohexene and Analytically Perfect Separation of Cyclohexene/Cyclohexanol Azeotropes by Nonporous Adaptive Crystals of a Hybrid[3]arene, Chem. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c01497 (Multiwfn was not properly cited!)

17940 Sanqi Guo, Faqiang Li, Bo Xu, Dinggen Li, Effect of CuF2 on Li+ transport in amorphous PEO-based solid polymer electrolytes, Solid State Commun., 394, 115722 (2024) https://www.sciencedirect.com/science/article/pii/S0038109824002990

17941 Wenqing Zhang, Lu Yin, Qiuyu Han, et al., From enzyme dispersion to purification: Optimizing biocatalytic membranes for high-purity ginsenoside Rd production, Sep. Purif. Technol., 357, 130032 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624037717

17942 Yifan Bai, Tao Luo, Zhehui Cai, et al., Green and efficient extraction of an anticaner agent N-methylsansalvamide using ultrasound-assisted deep eutectic solvents from mycelia of strain Frusarium sp. R1, Talanta, 282, 127017 (2025) https://www.sciencedirect.com/science/article/pii/S0039914024013961 (Multiwfn was not properly cited!)

17943 Meng Wang, Wangzhe Sun, Dongshuai Hou, et al., Stepwise modeling approach to explore the interfacial behavior of Ca(OH)2/Sulfate, J. Building Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2352710224025737

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17945 Kun Kang, Ruoxuan Li, Shiwei Wang, et al., Adsorption sites and interactions of pigments in molasses-based distillery effluent on starch-based composites: ternary competitive adsorption and theoretical calculations, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S030438942402716X

17946 Binbin Shao, Chenkai Hu, Hainan Zhao, et al., Degradation of ambroxol by UV/chloramine process: Kinetics, degradation pathway, and control of the risk of highly toxic disinfection by-products, Environ. Pollut., 363, 125091 (2024) https://www.sciencedirect.com/science/article/pii/S0269749124018086

17947 Xiu-Mei Song, Hai-Fei Ye, Jiang-Li Song, et al., A novel “turn on” fluorescent and colorimetric ICT-based sensor for the detection of fluoride and cyanide ions, J. Photochem. Photobiol. A, 459, 116069 (2025) https://www.sciencedirect.com/science/article/pii/S1010603024006130

17948 Wenting Liang, Shenbo Zhu, Kangbo Sun, et al., Achieving 19.72% Efficiency in Ternary Organic Solar Cells through Electrostatic Potential-Driven Morphology Control, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202415499

17949 He Jiang, Haoliang Wei, Xinkai Li, et al., Anchoring atomic Pd on molybdenum disulfide with state-of-the-art specific activity in the electrochemical dehalogenation of florfenicol, Chem. Eng. J., 499, 156481 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724079725

17950 Xiaolu Yin, Ronghao Liu, Jun Li, Yanzhao Yang, Triiodide ionic liquids used for selective and sustainable palladium recovery from waste catalysts, Sep. Purif. Technol., 357, 130072 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624038115 (Multiwfn was not properly cited!)

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17953 Huiping Tang, Shiquan Cao, Yujia Kang, Zhi Chen, Dual-cation covalent organic polymers with sufficient adsorption sites for enhancing 99TcO4−/ReO4− removal, Chem. Eng. J., 499, 156390 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724078811

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17956 Lianjing Mao, Xiaolong Zhou, Tianyu Zheng, et al., A novel strategy for water content analysis in (B12C4/B15C5/B18C6-[EMIm][NTf2])-LiNTf2 extraction system: Quantitative calculation and theoretical study, J. Mol. Liq., 414, 126157 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224022165

17957 Xinqi Wang, Lili Zhang, Ning Wang, et al., Boosting electrocatalytic oxygen reduction of Fe-Co polyphthalocyanine via the synergy of metal component optimization and axial ligand modification, Chem. Eng. J., 499, 156609 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724081002 (Multiwfn was not properly cited!)

17958 Mohana Priya, Azar Zochedh, Yoga Soundarya Mohan, et al., Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson’s disease, In Silico Pharmacology, 12, 91 (2024) https://link.springer.com/article/10.1007/s40203-024-00268-3

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17963 Adrish Chakraborty, Kritika Garg, Przemyslaw Kula, et al., Electronic, thermodynamic, NLO, and spectroscopic properties of OAFLC compounds via DFT: A focus on 1F6B, 1F6Bi, 1F6BiN, and 1F6BN, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224022931

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17965 Sehar Nadeema, Abida Anwara, Muhammad Usman Khan, et al., Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications, RSC Adv., 14, 32482 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra05290k

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17969 Xinrong Li, Shuliang Chen, Xianzhi Hu, Futing Zi, Efficient and and sustainable recovery of Au(I) from thiosulfate solution by tri-n-butylphosphine functionalized chitosan microspheres with abundant pores, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S016773222402316X

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17972 Mohammad Aadil, Ananda Repycha Safira, Arash Fattah-alhosseini, et al., Effective multifunctional coatings with polyvinylpyrrolidone-enhanced ZIF-67 and zinc iron layered double hydroxide on microarc oxidation treated AZ31 magnesium alloy, J. Magnesium Alloys (2024) https://www.sciencedirect.com/science/article/pii/S2213956724003190

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17976 Junchi Gu, Linye Zhang, Yuhang Ji, et al., Novel red mud-based FeS2 composite used as an effective heterogeneous catalyst for the degradation of levofloxacin: Preparation, application and degradation mechanism, Mater. Res. Bulletin (2024) https://www.sciencedirect.com/science/article/pii/S0025540824004732 (Multiwfn was not properly cited!)

17977 Kang Liu, Tao Xu, Simeng Hu, et al., High-efficiency electro-Fenton synergistic electrocoagulation for enhanced removal of refractory organic pollutants, J. Environ. Manag., 370, 122873 (2024) https://www.sciencedirect.com/science/article/pii/S0301479724028597

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17982 Baishali Saha, Nibir Das, Paramita Paul, et al., Chemico-pharmaceutical investigations of an inclusion complex formed with valacyclovir and γ-cyclodextrin optimized by molecular docking for innovative applications as topical gel, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj02453b/

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17985 Junfeng Li, Yu Chen, Wei Wu, et al., Multiple Energy Transfer Modes From o-Carborane Dyad Induced by Synergetic Conformational Regulations and Intense Circularly Polarized Luminescence in Self-Assembly Aggregates, Adv. Opt. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202401859

17986 Muhammad Khalid, Ayesha Tariq, Ataualpa A. C. Braga, et al., Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach, Sci. Rep., 14, 24213 (2024) https://www.nature.com/articles/s41598-024-74852-0

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17988 William R. Borrelli, Xiaoyan Liu, Benjamin J. Schwartz, Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor, J. Chem. Theory Comput. (2024) https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c00580

17989 Anqi Guo, Pengtu Zhang, Shiling Yuan, Effect of Inorganic Additive Strategy on the Stability of VO+2 in Vanadium Redox Flow Battery Electrolyte by Molecular Dynamics, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c04090

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17993 Anita Kumari, Raj Sekhar Roy, Ujjal K. Gautam, Sanchita Sengupta, Naphthalene Monoanhydride and Perylene Composites for Efficient Photocatalytic Hydrogen Evolution and Metal-Free Heterogeneous Oxidative Amidation, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c11795 (Multiwfn was not properly cited!)

17994 Xingda Zhang, Yiran Liu, Lijuan Bu, et al., Site Effect of Electron Acceptors on Ultralong Organic Room-Temperature Phosphorescence, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c16078

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17997 Ruibing Lv, Pengyang Pan, Zhenghang Luo, et al., Single-crystal-to-single-crystal MOF encapsulation of copper azide to prepare laser-sensitive primary explosives, Inorg. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qi/d4qi02170c/

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18000 Tengfei Ren, Kechao Lu, Mengxi Yin, et al., Single-atom cobalt enables efficient catalytic ozonation for advanced wastewater treatment: Mechanisms and application, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724082962

18001 Yeng-Tseng Wang, Yuan-Chin Hsieh, Tin-Yu Wu, In Silico Validation of Allosteric Inhibitors Targeting Zika Virus NS2B-NS3 Proteases, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02867h/

18002 Alvaro Muñoz-Castro, C84Cl30, A non-classical fullerene chloride featuring local aromatic motifs. Evaluation of 13C NMR and aromatic patterns from DFT calculations, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424006353

18003 Kenji Mochizuki, Yifeng Yao, Kazuki Komatsu, Absence of Amorphous Forms When Ice XIc Is Compressed at Low Temperature, J. Phys. Chem. Lett., 15, 10734 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c02338

18004 Zhicheng Ye, Qi Wen, Yan Liu, Kangfu Zhou, Microscopic Origin of Surfactant Irritation: An Experimental and Computational Study, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c03521

18005 Aniruddha Sarkar, Arun K. Pal, Ankit Kumar, et al., Ancillary Ligand-Promoted Charge Transfer in Bis-indole Pyridine Ligand-Based Nickel Complexes, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c03419

18006 Dongjie Hu, Zongxiang Li, Chunhua Zhang, et al., Experimental and Theoretical Study on Surface Reactivity and CO Generation Mechanism of Bituminous Coal during Room-Temperature Oxidation, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c03563

18007 Gihan Panapitiya, Peiyuan Gao, C Mark Maupin, Emily G Saldanha, FragNet: A Graph Neural Network for Molecular Property Prediction with Four Layers of Interpretability, Arxiv (2024) https://arxiv.org/pdf/2410.12156

18008 Xi Chen, Dezhi Yang, Fanshu Cao, Zhenbo Mo, Multielectron Reduction of Nitrosoarene via Aluminylene-Silylene Cooperation, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c10323

18009 Helen O. Leung, Mark D. Marshall, Jordan M. Aucoin, Jonah R. Horowitz, Tuning Intermolecular Interactions for Chiral Analysis: The Microwave Spectra and Molecular Structures of the Chiral Tag Candidates cis- and trans-2-Fluoro-3-(trifluoromethyl)oxirane and Their Gas-Phase Heterodimers with the Argon Atom, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c05830

18010 Hua Jiang, Wendong Yang, Pei Liu, et al., Highly Stable Alkaline All-Iron Redox Flow Batteries Enabled by Disulfonated Ligands Chelation, Adv. Energy Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202402227

18011 Yan-Yi Li, Zeng-Bo Ke, You-Ying Di, Comparative study of calcium lactate with calcium succinate complexes in terms of crystal structure, Hirshfeld surface, FMOs, IRI analysis and thermal stability, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024029491

18012 Mengke Sheng, Minfang Feng, Zhixun Li, et al., A computational method for the component screening of carrier-free nanodrugs: exemplified by berberine, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724024713

18013 Usman Ahmed, Dage Sundholm, Mikael P. Johansson, The effect of hydrogen bonding on the π depletion and the π −π stacking interaction, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP02889A

18014 Congcong Meng, Ning An, Shengmiao Song, et al., Accurate prediction of redox potential and the rational design of organic molecular electrode with multi-electron active centers for supercapacitor, J. Energy Storage, 102, 114122 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24037083

18015 Ikram Jomaa, Noureddine Issaoui, Fehmi Bardak, et al., Empirical, computational studies and non-covalent interactions analysis of a novel salt with Cadmium transition metal precursor, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024028862

18016 Ayesha Abrar, Qazi Muhammad Ahmed, Farrah Arshad, Enhanced Sensitivity in Bromochlorodifl uoromethane Detection: A Comparative Study of B12N12 and B12P12 Nanocages, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-5050839/v1

18017 Steve Scheiner, Participation of Transition Metal Atoms in Noncovalent Bonds, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp03716b

18018 Zohreh Razmara, Pouya Karimi, Emmanuele Parisi, Single crystal structure features, optimization of ultrasonic conditions, density functional theory studies, and antibacterial activity of a new organic compound, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024029454

18019 Ling Liao, Bo Jin, Zhicheng Guo, et al., Generation and Clearance of Superoxide Radicals at Buried Interfaces of Perovskites with Different Crystal Structures, Small (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202404677

18020 Babar Saeed, Palwasha Khan, Asim Laeeq Khan, et al., Experimental and theoretical insights into bioethanol recovery: Valorizing waste PET bottles for sustainable pervaporation membranes, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624038437

18021 Linke Jiang, Ruiqi Wang, Shuiqin Shi, et al., Mechanistic insight into the aqueous transformation of sartans by ozonation and the Fe(II)/peroxymonosulfate system, J. Water Proc. Eng., 68, 106367 (2024) https://www.sciencedirect.com/science/article/pii/S221471442401599X (Multiwfn was not properly cited!)

18022 Jin Lu, Ting Song, Yan Chen, et al., Template-free approach to fabricate uniformly N-doped hierarchical porous carbons from waste oil, Waste Disposal & Sustainable Energy (2024) https://link.springer.com/article/10.1007/s42768-024-00210-5 (Multiwfn was not properly cited!)

18023 Song-Meng Wang, Hao Nian, Yan-Fang Wang, et al., Small modifications of endo-functionalized cavities lead to large changes in molecular interaction in water, Sci. China Chem. (2024) https://link.springer.com/article/10.1007/s11426-024-2120-0

18024 Kexin Lin, Peimin Weng, Yuanwei Qi, et al., Evolution of Peptidomimetics-Based Chiral Assemblies of β-Sheet, α-Helix, and Double Helix Involving Chalcogen Bonds, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c10568 (Multiwfn was not properly cited!)

18025 Xirong Liu, Xin An, Xue Zhao, et al., Diastereoselective Homocoupling of Benzylic C(sp3)–H Bonds Enabled by Halogen Transfer, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c03377

18026 Bingqing Sun, Hui Wang, Jing Cheng, et al., Roles of ESIPT and TICT in the Photophysical Process of a Ratiometric Fluorescence Sensor for Al3+, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04909

18027 Wang Lyu, Hongwei Fu, Apparao M. Rao, et al., Permeable void-free interface for all-solid- state alkali-ion polymer batteries, Sci. Adv., 10, eadr9602 (2024) https://www.science.org/doi/pdf/10.1126/sciadv.adr9602

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18029 Anran Huang, Honghong Xu, Zhicheng Xia, et al., Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02817

18030 LARISSA DE SOUZA GASQUES, ESTUDOS POR QSAR, DOCAGEM E DINÂMICA MOLECULAR DE DERIVADOS DE QUINAZOLINA TENDO COMO ALVO A PROTEÍNA BETA TUBULINA PARA O CONTROLE DA FUSARIOSE, Dissertation of UNIVERSIDADE FEDERAL DO ESPÍRITO SANTO (2024) https://repositorio.ufes.br/server/api/core/bitstreams/d4063227-9e36-4595-b5f9-a97234072b11/content

18031 Fuyao Deng, Lin Zhang, Yi Dong, Guodong Cui, The synergistic interaction of polymer electrolyte in solid state lithium batteries: A perspective from simulations at electrical level, J. Energy Storage, 102, 114259 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24038453

18032 Sureba Sukumaran, Azar Zochedh, Kaliraj Chandran, et al., Combinatory Effect of Gemcitabine and 5-Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27498

18033 Bifa Cao, Ke Li, Chuangui Chen, Ying Shi, Effects of functional groups on ESIPT and antioxidant activity of apigenin: A non-existent enol* state fluorescein, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524014537

18034 Kui Yuan, Hao-Ran Yang, Yang Wang, et al., Mechanistic studies on phosphine-catalyzed [4 + 3] annulation of β′-acetoxy allenoate with 1C,3N-dinucleophile, Comput. Theor. Chem., 1241, 114924 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004638

18035 Iman Salahshoori, Majid Namayandeh Jorabchi, Seyedeh Masoomeh Sadat Mirnezami, et al., Exploring the Potential of Beta-Cyclodextrin-Based MIL-101(Cr) for Pharmaceutical Removal from Wastewater: A Combined Density Functional Theory and Molecular Simulations Study, Environ. Res. (2024) https://www.sciencedirect.com/science/article/pii/S0013935124020966

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18037 Hongjuan Zhang, Huiqiang Wang, Lei Ding, et al., Study of substituents-regulated dyeing properties in non-aqueous media systems based on MD simulation and DFT, Dyes Pigments, 232, 112501 (2025) https://www.sciencedirect.com/science/article/pii/S0143720824005679 (Multiwfn was not properly cited!)

18038 Zhengxu Zhang, Zehua Sun, Mechanism and Origins of Selectivity for [Ga4L6]12-Catalyzed SN2 Reaction with Benzylic Ether and Methanol: A Computational Mechanistic Study, ResearchSquare (2024) https://doi.org/10.21203/rs.3.rs-4942851/v1

18039 Rui Huang, Yongxin Zheng, Xianrui Yao, et al., Mechanistic Insights into Lipid Extraction from Wet Microalgae Using Hydrophobic Deep Eutectic Solvents Under Hydrothermal Conditions, Energy (2024) https://www.sciencedirect.com/science/article/pii/S0360544224033073 (Multiwfn was not properly cited!)

18040 Fanghe Zhou, Wenhao Li, Jiang Wu, et al., Enhanced solar-driven CO2 conversion: The role of Yb-doped CuInS2 quantum dots on g-C3N4 nanosheets, Appl. Catal. B, 362, 124716 (2025) https://www.sciencedirect.com/science/article/pii/S0926337324010300

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18055 Yutong Song, Yu Chen, Weili Heng, et al., The potential of supramolecular synthon to develop coamorphous systems with tailored physical stability: Mechanistic insights integrating kinetics and thermodynamics, Int. J. Pharm. (2024) https://www.sciencedirect.com/science/article/pii/S0378517324010913

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18057 Rebaz Anwar Omer, Yousif Hussein Azeez, Damir A. Safin, Combined DFT, Monte Carlo and Molecular Docking Studies of Benzene-1,x-diol O,Oʹ-diacetates (x = 2, 3, 4), J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S002228602402965X

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18067 Zhilin Xi, Wenxuan She, Yujie Chu, Mechanism of dust suppressant by sodium carboxymethyl cellulose grafted acrylic copolymer, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224023687

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18069 Xue-Mei Jing, Si-Zhe Li, Yue Lang, et al., Two Cd-Based Coordination Frameworks Assembled with the Tri(pyridine-3-yl)amine: Structures, Room-Temperature Phosphorescence, and Photochromism, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c01202

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18073 Yassine Riadi, Ammar A. Razzak Mahmood, Mohammed H. Geesi, Ali Oubella, In-silico Study of Molecular Docking and Dynamics Simulations for N-Substituted Thiazolidinones Derived from (R)-Carvone Targeting PPAR-γ Protein: Synthesis and Characterization, Polycycl. Aromat. Comp. (2024) https://www.tandfonline.com/doi/abs/10.1080/10406638.2024.2415351

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18075 Dong-Qi Huang, Jia-Hui Yang, Na-Na Han, et al., Microbial Coadaptation Drives the Dynamic Stability of Microecology in Mainstream and Sidestream Anammox Systems Under Exposure of Progesterone, Water Res. (2024) https://www.sciencedirect.com/science/article/pii/S0043135424015938 (Multiwfn was not properly cited!)

18076 Zhengyan Han, Xuehua Zou, Can Wang, et al., Frenkel Defects Facilitate Oriented 1O2 Formation in Birnessite for Enhanced Catalytic Oxidation of Formaldehyde, Appl. Catal. B (2024) https://www.sciencedirect.com/science/article/pii/S0926337324010580

18077 Junyi Liu, Lin Zhang, Zexing Cao, Lithiation of Organic Polysulfides: Insight into Embedding Site Preference and Lithium Storage Capability from DFT Calculations, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/nj/d4nj04198d

18078 Zhiwei Shi, Zhi Zhang, Huiyu Han, et al., Insight into evolution characteristics of pyrolysis products of HLH and HL coal with Py-VUVPI-MS and DFT, J. Anal. Appl. Pyrol. (2024) https://www.sciencedirect.com/science/article/pii/S0165237024004844

18079 Maria Maqbool, Annum Ahsan, Faizan Ullah, et al., Finely tuned energy gaps in host-guest complexes: Insights from belt[14]pyridine and fullerene-based nano-Saturn systems, Diamond Relat. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0925963524008999

18080 Haoran Hu, Junqi Li, Tongtong Jing, et al., 3-pyridylazoindolium ion as water-soluble photoswitches with acid-alkali discoloration properties, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024029843 (Multiwfn was not properly cited!)

18081 Longyan Yang, Kun Huang, Xinyu Li, et al., Fluorescence switching sensor for sensitive detection of curcumin/Mn2+ using biomass carbon quantum dots: A combination of experimental and theoretical insights, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724026642

18082 Tongtong Jing, Chen Chen, Haoran Hu, et al., Acylhydrazone Bond: A Pivotal Bridge for Modifying Julolidine Derivative with Pyrazole Group as MultiStimuli-Responsive Fluorescent Materials, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202404020 (Multiwfn was not properly cited!)

18083 Wenwen Sun, Yuanfeng Qi, Le Wang, et al., Synthesis and mechanistic investigation of BPA fluorescent probes targeting BPA for potential application in boron neutron capture therapy (BNCT), Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524014847

18084 Jiancheng Wang, Sai Zeng, Hao Liu, et al., Thermochromic Behavior of Pigment Red 254 in Nylon 6 Polymer for High-chromaticity Engineering Plastics, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824005734

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18175 Xueke Yan, Yan Sun, Yonghong Tan, et al., A Water-Soluble Aggregation-Induced Emission Luminogen for NIR-I/NIR-II Fluorescence Imaging of Breast Cancer Bone Metastases, Biosens. Bioelect. (2024) https://www.sciencedirect.com/science/article/pii/S0956566324009102 (Multiwfn was not properly cited!)

18176 Weikui Li, Gang Wang, Yue Long, et al., BCP Buffer Layer Enables Efficient and Stable Dopant-Free P3HT Perovskite Solar Cells, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c15050 (Multiwfn was not properly cited!)

18177 Zefeng Hua, Xiangxiang Wang, Jinhui Deng, et al., Vibrational assignments and energy analyses of 3,4-difluorophenylacetylene using resonance-enhanced multiphoton ionization and slow electron velocity-map imaging techniques, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424006729

18178 Zhi-Ming Guo, Xi Gang, Xian-Zhen Jia, Revealing the Response of Structure and Decomposition Behaviors of 1, 1′-Azobis-1, 2, 3-Triazole to Pressure: A Theoretical Study, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27502

18179 Shanze Wang, Yunrong Dai, Hao Wang, et al., Activation of peroxymonosulfate by Fe based metal organic framework for selective degradation of phenol in water, J. Water Proc. Eng., 68, 106454 (2024) https://www.sciencedirect.com/science/article/pii/S2214714424016866

18180 J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan, DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27509

18181 Minghuan Wang, Yunfei Song, Zhiqiang Xu, et al., Synthesis of poly(hexachlorocyclotriphosphazene-co-phenolphthalein) microspheres with negative charges for the selective removal of cationic dyes, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj03519d/

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18183 Nikolas Echeverri, Jose Dario Perea, Salvador Leon, Exploring Electronic and Conformational Attributes of an Organic Donor-Bridge-Acceptor Molecular System, Adv. Theory Simulat., 2024, 2301212 (2024) https://doi.org/10.1002/adts.202301212

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18186 Yuechun Li, Wenrui Zhang, Ziqi Wang, et al., Bidirectional “Win–Win”: Asymmetrical Nanobowl-Coupled Aggregation-Induced Emissive Nanosilicon-Enhanced Immunochromatographic Strips for the Ultrasensitive Detection of Salmonella typhimurium, Anal. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c04403

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18193 Kang Wang, Peihuan Zhang, Yan Li, Concentric dual π delocalisation and conflicting aromaticity in bowl-like B56 cluster: an all-boron analogue of circumbiphenyl C38H16, Mol. Phys. (2024) https://www.tandfonline.com/doi/abs/10.1080/00268976.2024.2420699

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18195 Yuanyuan Sun, Yanli Zeng, Xiaoyan Li, Mechanism and chemoselectivity of nitrile hydrosilylation catalyzed by [E-Rh] (E=Al, Ga, In) heterobimetallic catalysts: A theoretical perspective, Mol. Catal., 569, 114645 (2024) https://www.sciencedirect.com/science/article/pii/S2468823124008277

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18197 Karthik V, Ravi Singh K, Lohith T N, et al., Structure Elucidation and Computational Studies of the Thiazole Derivative Against SARS-CoV-2 Virus: Insights from XRD, DFT, Molecular Docking, and Molecular Dynamics Simulation, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024030588

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18199 A. JUMABAEV, H. HUSHVAKTOV, A. ABSANOV, et al., VIBRATIONAL SPECTRA AND COMPUTATIONAL STUDY OF AMYL ACETATE: MEP, AIM, RDG, NCI, ELF AND LOL ANALYSIS, Ukr. J. Phys. (2024) https://doi.org/10.15407/ujpe69.10.742

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18201 Pramod Kumar, Vijay Kumar Bhardwaj, Pravin Shende, Rituraj Purohit, Computational and experimental analysis of Luteolin-β-cyclodextrin supramolecular complexes: Insights into conformational dynamics and phase solubility, Eur. J. Pharm. Biopharm., 205, 114569 (2024) https://www.sciencedirect.com/science/article/pii/S0939641124003953

18202 Xudong Zhang, Jin Li, Yanhua Liu, et al., Screening deep eutectic solvents as green solvents for efficient extraction of carbazole from model crude anthracene oil, J. Mol. Liq., 415, 126394 (2024) https://www.sciencedirect.com/science/article/pii/S016773222402453X

18203 Yuting Sun, Qingyu Hu, Jiali Zuo, et al., Simultaneous Quantification of Carboxylate Enantiomers in Multiple Human Matrices with the Hydrazide-Assisted Ultrahigh-Performance Liquid Chromatography Coupled with Tandem Mass Spectrometry, Anal. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c04187

18204 А. ЖУМАБАЄВ, Х. ХУШВАКТОВ, А. АБСАНОВ, et al., КОЛИВАЛЬНI СПЕКТРИ ТА КОМП’ЮТЕРНЕ МОДЕЛЮВАННЯ АМIЛАЦЕТАТУ: MEP, AIM, RDG, NCI, ELF ТА LOL МЕТОДИ АНАЛIЗУ, Укр. фiз. журн. (2024) https://ujp.bitp.kiev.ua/index.php/ujp/article/download/2023381/3196/27433

18205 R.M.Indirani, S.K.Geethab, K.A.Venkatesan, Computational Evaluation of Molecular Structure, Vibrational, Electronic Properties and Molecular Docking Studies of 5- (Hydroxymethyl) Pyrimidine, Afr. J. Biomed. Res., 27, 5006 (2024) https://africanjournalofbiomedicalresearch.com/index.php/AJBR/article/download/3271/2511

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18211 Peter Solo, M. Arockia doss, Synthesis, crystal structure, spectral, and DFT analysis of 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole as charge transport material, J. Iran. Chem. Soc. (2024) https://link.springer.com/article/10.1007/s13738-024-03111-w

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18213 Jinghuang Chen, Xianqing Tang, Qihan Sun, et al., Nucleotide coordinated polymers, a ROS-based immunomodulatory antimicrobial, doubly kill Pseudomonas aeruginosa biofilms of implant infections, Bioactive Mater., 44, 461 (2025) https://www.sciencedirect.com/science/article/pii/S2452199X24004791

18214 Parsaoran Siahaan, Moch Freskha Fauzi Royhansyah, Muhammad Bahrul Abid, et al., Elucidating the E-Cadherin⋯ADTC5 Interactions: A Theoretical Examination of Amino Acid Active Site Binding on the Electronic Level via Density Functional Theory, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202402586

18215 Prachi Bhatia, Priyanka Das, Amit Bijlwan, Dheeraj Kumar, Systematic Synthesis of Thermally Stable Zwitterionic Energetic Materials Based on 4-Hydroxy-3,5-dinitropyrazole, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c03822

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18217 Sandeep Kumar, Teshome Abute Lelisho, Indra Bahadur, Thishana Singh, Behaviour of 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimdazolium thiocyanate and 1-butyl-1-methypyrrolidium chloride in dimethyl sulfoxide: Experimental, NCI and QTAIM analysis, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224024668

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18222 Roman Ishchenko, Vladimir Shelkovnikov, Dihydro-1H-Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro-Optics: A DFT Study of Hyperpolaizability and Electronic Excitations, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27511

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18266 K.J. Rajimon, Rafa Almeer, Pooventhiran Thangaiyan, Renjith Thomas, Structural, spectroscopic, and biological properties of an asymmetric Cu (II) Schiff-base complex: Synthesis, DNA/BSA interactions, and antimicrobial potential with experimental and computational insights, Polyhedron (2024) https://www.sciencedirect.com/science/article/pii/S0277538724004534

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18270 Wei Liu, Wenjing Dong, Likui Guo, et al., One-step electrodeposition of reduced graphene oxide-amorphous carbon composite coatings for proton exchange membrane fuel cell bipolar plates, Appl. Surf. Sci., 682, 161725 (2025) https://www.sciencedirect.com/science/article/pii/S0169433224024413

18271 Salwa, Muhammad Adnan, Zobia Irshad, Riaz Hussain, et al., Improving Optoelectronic Properties of Acceptor–Donor–Acceptor-Type Non-Fullerene Acceptors Containing Extended Fused Ring Donor Units for Efficient Organic Semiconductors, Energy Technol. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202401529

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18273 Ruoyao Guo, Wen Lu, Peiyu Fang, et al., Luminescent rare earth complexes of Ce3+, Eu2+ and Yb2+ with spiro-bis(pyrazolyl)borate ligands containing C–H···M interactions, J. Rare Earths (2024) https://www.sciencedirect.com/science/article/pii/S1002072124003764

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18277 Thais B. O. Costa, Giuliana B. Santana, Eric M. Silva, et al., Impact of UV-B Photoaging on Chlorpyrifos Adsorption by PET Microplastics: Insights from Experimental and DFT Analysis, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c07521

18278 Ibrahim H. Eissa, Walid E. Elgammal, Hazem A. Mahdy, et al., Design, synthesis, and evaluation of novel thiadiazole derivatives as potent VEGFR-2 inhibitors: a comprehensive in vitro and in silico study, RSC Adv., 14, 35505 (2024) https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra04158e

18279 Lei Xu, Yingzhe Liu, Hui Li, Consecutive Trifluoromethylation of C88(7) Fullerene: A Theoretical Study, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202404330

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18282 Kankan Chen, Xiaojuan Yang, Xiaoman Zhang, et al., An On–Off Electroanalysis Strategy for Sensitive Ratiometric Detection of Multiple Metal Ions Based on Dopamine-Bridged MIL-101(Fe), ACS Electrochem. (2024) https://pubs.acs.org/doi/full/10.1021/acselectrochem.4c00075

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18289 Congli Cui, Dong Li, Li-Jun Wang, Biodegradable genipin cross-linked chitosan/pea protein isolate sponges for effective adsorption of methyl blue: Batch experiments and quantum chemical analysis, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624041649

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18295 Abdul Hamid Malhan, Nisha Job, Ann Maria Francis, et al., Systematic Computational Approaches on Biosorption of Fluoride on Chitin: Crossover from Conventional to Short and Strong Hydrogen Bonds, ACS EST Water (2024) https://pubs.acs.org/doi/abs/10.1021/acsestwater.4c00496

18296 Hammad Ali Khan, Muhammad Irfan, Samreen Gul Khan, et al., Facile Synthesis, Spectroscopic, Electronic and Non-linear Optical Properties of 1,2-4 triazole-based Derivatives: An Experimental and DFT Approach, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024030849

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18298 Thanh Hai Pham, Viorel Chihaia, Phung K. Le, Do Ngoc Son, Experimental and Computational Insights into the Effects of -NH2 and -Cl Functional Groups on the Copper Corrosion Inhibition by Benzotriazole, J. Electrochem. Soc. (2024) https://iopscience.iop.org/article/10.1149/1945-7111/ad8d82/meta

18299 Anton V. Rozhkov, Sergi Burguera, Antonio Frontera, Vadim Yu. Kukushkin, Formal Metal-Dependent (M = Pt, Pd) Switching between Arene π-Hole and σ-(Te)-Hole in the Arenetellurium(II) Noncovalent Binding, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c01104

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18302 Li He, Chong Li, Zhenpeng Zhang, Kinetic Study on the H-Abstraction Reactions from 1-Nitropropane by H and OH Radicals, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c06113

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