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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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15351 Tingli Du, Xiaowei Yang, Yanyan Zhao, Tin-oxo nanoclusters for extreme ultraviolet photoresists: Effects of ligands, counterions, and doping, J. Chem. Phys., 160, 154307 (2024) https://pubs.aip.org/aip/jcp/article/160/15/154307/3283025

15352 Zixiang Chen, Lihua Zhang, Yuanlong Guo, et al., Molecularly Engineer Protic Ionic Liquids for Simultaneous Dissolution of Silk Fibroin/Cellulose and Wet-Spinning Composite Fibers Preparation through Hydrogen-Bonding-Acceptor-Strengthening Strategy, ACS Sustainable Chem. Eng. (2024) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c00560

15353 Peng Cui, Zhiwei Li, Qiulan Wu, Xia Hou, Optoelectronic properties and charge transfer dynamics in graphene quantum dot/Ir(III) nanocomposites: Enhancing photocatalytic performance through strategic BTF conjugate binding and end-capping variations, Diamond. Relat. Mater., 145, 111107 (2024) https://www.sciencedirect.com/science/article/pii/S0925963524003200

15354 Ding Jiang, Xuping Yang, Arman Amani Babadi, et al., Study of the catalytic pyrolysis mechanism of guaiacol over seaweed-derived carbon catalyst: Based on density function theory and machine learning, Fuel, 369, 131529 (2024) https://www.sciencedirect.com/science/article/pii/S001623612400677X

15355 Ling Zhu Xiong, Hui Li Li, Ya Ru Zhao, Structural and electronic properties of medium-sized magnesium cluster anions doped with two beryllium atoms, Comput. Mater. Sci., 240, 113015 (2024) https://www.sciencedirect.com/science/article/pii/S0927025624002362

15356 Boeun Choi, Dongkyun Gil, Jae Jun Lee, Cheal Kim, Selective visual staining of polyurethane microplastics by novel colorimetric and near-infrared (NIR) fluorescent dye: application to environmental water and natural soil samples, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424009117

15357 Dan Lu, Haowen Xing, Yangyang Ran, et al., Nanostructured, Biodoping-Activated Fungi-Modified Wood for Enhanced Cd2+ Removal: Performances and Insight on Adsorption Mechanisms, Langmuir (2024) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c00524

15358 Mengke Jia, Jie Ma, Qiongqiong Zhou, et al., Effect of Calcium and Phosphorus on Ammonium and Nitrate Nitrogen Adsorption onto Iron (Hydr)oxides Surfaces: CD-MUSIC Model and DFT Computation, Chemosphere (2024) https://www.sciencedirect.com/science/article/pii/S0045653524009639

15359 Yushu Jin, Boobalan Ramadoss, Sobi Asako, Laurean Ilies, Noncovalent interaction with a spirobipyridine ligand enables efficient iridium-catalyzed C–H activation, Nat. Commun., 15, 2886 (2024) https://www.nature.com/articles/s41467-024-46893-6

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15362 Nadeem Abad, Shafeek Buhlak, Melek Hajji, et al., Unveiling Structural Features, Chemical Reactivity, and Bioactivity of a Newly Synthesized Purine Derivative through Crystallography and Computational Approaches, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024009207

15363 Shaopeng Fu, Yichun Peng, Qinghao Sun, et al., A comprehensive study of highly soluble cationic polyfluorene as a polymer anticorrosive coating: Anticorrosion mechanisms and performance evaluation, Prog. Org. Coat., 191, 108455 (2024) https://www.sciencedirect.com/science/article/pii/S0300944024002479 (Multiwfn was not properly cited!)

15364 Anil Kumar Behera, Preeti Nanda Sahu, Rahul Shukla, Anik Sen, Donor effect on the B ← N dative bond directed dye sensitized solar cell application, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001452

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15367 Rahim Rahman-Abadi, Mohammad Haghgu, Zahra Rostami, Reza Behjatmanesh-Ardakani, Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO2 gas, Mol. Phys. (2024) https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2341107 (Multiwfn was not properly cited!)

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15370 Jayapriyanga Karuppasamy, Azar Zochedh, Bandar Ali Al-Asbahi, et al., Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal: Assessment on anti-breast cancer potential through docking simulation, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024009268

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15375 Zhibo Zheng, Bowen Lu, Wenyan Gan, et al., Aging Characterization of Oil-paper Insulation Based on Fluorescence Characteristics of Suspended Fibers in Oil, IEEE Transactions on Dielectrics and Electrical Insulation (2024) https://ieeexplore.ieee.org/abstract/document/10500868

15376 Xixi Cui, Jianzhong Fan, Yongkang Lyu, et al., Quasi-intrinsic thiobase derivatives as potential targeted photosensitizers in two-photon photodynamic therapy, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524004773

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15379 Nour El Houda Slama, Ghazza Masmoudi, Maksym Fizer, et al., Comprehensive study of Fenton reaction efficiency on textile wastewater treatment from dye solution to real effluent with emphasis on Fukui function analysis, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224008298

15380 Sebastián Salazar Sandoval, Patricia Díaz-Saldívar, Ingrid Araya, et al., Controlled Release of the Anticancer Drug Cyclophosphamide from a Superparamagnetic β-Cyclodextrin Nanosponge by Local Hyperthermia Generated by an Alternating Magnetic Field, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.3c18038 (Multiwfn was not properly cited!)

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15382 Yu-Yang Zhang, Yuchen Zhang, Xiao-Song Xue, Feng-Ling Qing, Reversal of the Regioselectivity of Iron-Promoted Hydrogenation and Hydrohalogenation of gem-Difluoroalkenes, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202406324

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15393 Gonzalo David Romero Ojeda, Glaucio José Gomes, Paulo Rodrigo Stival Bittencourt, et al., Comparative Study of Adsorbed Complexes inside Pores and Cavities of Acid Zeolites with Different Topology: Experimental and Theoretical Insights into Confinement Effects, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c01628

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15395 Wenbo Xu, Danlian Huang, Guangfu Wang, et al., Doped Cu0 and sulfidation induced transition from R-O• to •OH in peracetic acid activation by sulfidated nano zero-valent iron-copper, Water Res., 256, 121621 (2024) https://www.sciencedirect.com/science/article/pii/S0043135424005220

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15397 Tinghui Wu, Zhigang Fang, Jingli Song, et al., Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT study, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-05938-9 (Multiwfn was not properly cited!)

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

15399 Iqra Shafiq, Muhammad Khalid, Gul Maria, et al., Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study, RSC Adv., 14, 12841 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d3ra06817j (Multiwfn was not properly cited!)

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