Papers recently cited Multiwfn are shown below, the indices are assigned according to publication date. To check full list of previous publications that cited Multiwfn, please click:
1-5000　5001-10000　10001-15000　15001-present

Note that this is just a partial, very incomplete statistics.

17601 Sajjad Hussain Sumrra, Abrar Ul Hassan, Wardha Zafar, et al., Molecular Engineering for UV-Vis to NIR Absorption/Emission Bands of Pyrazine-based A-π-D- π-A Switches to Design TiO2 Tuned Dyes: DFT Insights, J. Fluores. (2024) https://link.springer.com/article/10.1007/s10895-024-03891-7

17602 Li-Xia Bai, Jin-Chang Guo, CB11S3+: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c03969

17603 Amira Hfaiedh, Makrem Labiedh, Ali Mabrouk, et al., Tunable Properties of New Cyano-Substituent Heptahelicenes for Optoelectronic Devices: A Combined Experimental and DFT Computational Study, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202402296

17604 Shijie Yin, Jianguo Li, Zhuozhi Lai, et al., Giant gateable thermoelectric conversion by tuning the ion linkage interactions in covalent organic framework membranes, Nat. Commun., 15, 8137 (2024) https://www.nature.com/articles/s41467-024-52487-z

17605 Tianjiao Fan, Qiwei Liu, Hai Zhang, et al., Enhancing Spin–Orbit Coupling in an Indolocarbazole Multiresonance Emitter by a Sulfur-Containing Peripheral Substituent for a Fast Reverse Intersystem Crossing, Adv. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202408816

17606 Dehai Dou, Xin Zhou, Tian Wang, et al., Intramolecular Through-Space Charge-Transfer Effect for Achieving Room-Temperature Phosphorescence in Amorphous Film, Adv. Opt. Mater. (2024) https://onlinelibrary.wiley.com/doi/10.1002/adom.202400976

17607 Yang Li, Qunyu Gao, Liang Qi, BinBin Nian, Supramolecular assembly strategy of modified starch chains for achieving recyclable emulsion biocatalysis within a narrow pH range, Carbohyd. Polym. (2024) https://www.sciencedirect.com/science/article/pii/S014486172400986X (Multiwfn was not properly cited!)

17608 Sidra Jabeen, Riaz Hussain, Muhammad Tariq, et al., Transition metal doped dioxaporphyrin scaffold as an efficient electrocatalyst for hydrogen evolution reaction, Int. J. Hyd. Energy, 87, 1438 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924037765 (Multiwfn was not properly cited!)

17609 Weiwen Gu, Tianyi Ma, Xinyu Cui, et al., A free radical interlocking co-deposition strategy based on the oxidative pyrolysis mechanism of polyethylene terephthalate to achieve green energy recovery, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424024270

17610 Xu Wang, Chang Liu, Lunxiang Yin, et al., Fine structural design and configuration regulation of DPP-based organic small molecule photovoltaic donors, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj02432j/

17611 Yan Yan, Yu Yang, Na Hou, Investigation of the electronic and optical properties of Al13-dianhydride complexes by (time-dependent) density functional theory, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj03342f/

17612 Zhihui Wang, Rui Li, Guoqing Zhao, et al., External ligand-free nickel-catalyzed synthesis of polypyrazines towards stable, high-capacity and low-potential sodium ion storage, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724073911 (Multiwfn was not properly cited!)

17613 Shabbir Muhammad, Adan Ahmad, Shamsa Bibi, et al., Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224021056

17614 Ruiyu Fu, Xiaoqin Hai, Qingxin Lu, et al., Molecularly imprinted polymer gel with superior recognition and adsorption capacity for amphenicol antibiotics in food matrices, Food Chem., 463, 141255 (2025) https://www.sciencedirect.com/science/article/pii/S0308814624029054

17615 Dasarath Mal, Arijit Sadhukhan, Birendranath Patra, et al., Experimental and computational investigations of supramolecular interactions in Cd(II)-organic hydrate: catalytic applications in the Knoevenagel condensation reaction under solvent-free conditions, Eur. J. Inorg. Chem. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202400459

17616 Zeming Wang, Minhao Li, Weiwei Zuo, Cobalt-Catalyzed Asymmetric Hydrogenation of Ketones Enabled by the Synergism of an N–H Functionality and a Redox-Active Ligand, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c09351

17617 Anupam Yadav, Mohammed Ahmed Mustafa, Esraa Ahmed Said, et al., The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004079 (Multiwfn was not properly cited!)

17618 Zhixiong Yang, Hui Wang, Yuan Li, Gaoke Zhang, In-suit generated Cu-ligand inducing full-spectrum selective photocatalytic degradation of organic pollutants containing phenol groups over Cu doping BiO2-x nanosheet: The synergistic effects of Cu-ligand and oxygen vacancies, and mechanism study, Chem. Eng. J., 499, 155810 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724073017 (Multiwfn was not properly cited!)

17619 S. Bushramol, C. Ravikumar, Vibrational spectroscopic interpretation, solvent effect and molecular docking studies of TAAR1 partial agonist RO5263397, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524013039

17620 Ruowei He, Weichun Pan, Pengxu Chen, et al., Synergistic anti-solvent engineering with piperizium salts for highly efficient inverted perovskite solar cells exceeding 25 %, Nano Energy, 131, 110268 (2024) https://www.sciencedirect.com/science/article/pii/S2211285524010206

17621 Lianjun Hu, Jiting He, Wenhui Sun, et al., Experimental and Computational Investigation of Salicylhydroxamic Acid as a Corrosion Inhibitor for Copper in Alkaline Solutions, ECS J. Solid State Sci. Technol. (2024) https://iopscience.iop.org/article/10.1149/2162-8777/ad7b76/meta (Multiwfn was not properly cited!)

17622 Qing-yu Meng, Hao-yun Shao, Rui Wang, et al., Synergistic Intramolecular Non-Covalent Interactions Enable Robust Pure-Blue TADF Emitters, Adv. Mater. (2024) https://onlinelibrary.wiley.com/doi/full/10.1002/adma.202407882

17623 Dandan Zhang, Lijiao Guo, Qinqin Yuan, et al., Three-Supercenter Two-Electron Bonds in C16H10: Two-Dimensional Analogue of Halogen-Bridge Bonding, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04877

17624 Bin Zhang, Kun Yang, Danyang Liu, et al., Molecular Dynamics Simulation Model of Alkali Metal Reduction of Gaseous Halides and Reaction Mechanism Analysis, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02889

17625 Jia Fu, Meng Li, Chunying Rong, et al., Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06116-7

17626 Angie C. Forero-Girón, Soledad Gutiérrez-Oliva, Camilo López-Alarcón, et al., Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06132-7

17627 Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan, DFT study on the electronic and structural properties of M-Salen and M-Salphen electrocatalysts towards effective HER, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224002619

17628 Joy C. Ugwu, Chioma B. Ubah, Peculiar Lawrence, et al., Investigating the antioxidant potential and mechanism of a hydrazide bioactive component of garlic: insights from density functional theory calculations, drug-likeness and molecular docking studies, Appl. Biochem. Biotechnol. (2024) https://link.springer.com/article/10.1007/s12010-024-05051-w

17629 Huan Dai, Ya Zhang, Xiaoping Jin, et al., Reaction Time Induced a Two-Step Dissolution and Recrystallization Structural Transformation with Three Eu Metal–Organic Frameworks: Crystal Structures and Multiresponsive Fluorescence Detection, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c02643 (Multiwfn was not properly cited!)

17630 Zai-Fu Jiang, Ding-Mei Zhang, Pan-Long Kong, et al., Density functional theory based study on the structural, electronic and spectral properties of gasphase PbMgn− (n = 2– 12) clusters, R. Soc. Open Sci., 11, 240814 (2024) https://doi.org/10.1098/rsos.240814

17631 Congli Cui, Weixu Qiao, Dong Li, Li-jun Wang, et al., Dual cross-linked magnetic gelatin/carboxymethyl cellulose cryogels for enhanced Congo red adsorption: Experimental studies and machine learning modelling, J. Coll. Interf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S002197972402201X

17632 Suhao Wang, Mingxia Hu, Hui Chen, Yanying Zhao, Synthesis, Structure and Photophysical Fluorescence Mechanism of Quinacridone Molecules, Acta Chim Sin. (2024) https://sioc-journal.cn/Jwk_hxxb/EN/article/downloadArticleFile.do%3FattachType%3DPDF%26id%3D350906

17633 Marco A. Almaraz-Gir´on, Sim´on Hern´andez-Ortega, Gerardo Cedillo-Valverde, et al., Synthesis and full characterization of tert-butyl (4-ethynylphenyl)carbamate, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024026115

17634 Shi-Ming Niu, Xin-Hui Li, Hao-Yang Ding, et al., Enhancement of photocatalytic degradation of ciprofloxacin via constructing conductive matrix, Appl. Surf. Sci., 679, 161259 (2025) https://www.sciencedirect.com/science/article/pii/S0169433224019731

17635 N. Ngom, A.J. Etindele, N.F. Andriambelaza, et al., Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D Nanoparticles, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X2400416X

17636 Unnati Jethawa , Ajay Chaudhari , Brahmananda Chakraborty, Unveiling the potential of Newly Synthesized 2D TMCC Monolayer for H2S gas sensing: A DFT Study, Surf. Interf. (2024) https://www.sciencedirect.com/science/article/pii/S2468023024012549

17637 Jiaying Su, Yexinzi Jiang, Jun Zhu, Predicting the Hyperconjugative Aromaticity in Cyclopentadiene Containing Group 8 Transition Metal Substituents, Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00244

17638 Zobia Rabbani, Muhammad Usman Khan, Abida Anwar, et al., Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06140-7

17639 I.K. Petrushenko, Bowl-shaped PAHs as gas adsorbents: Hydrogen storage and binding of gaseous pollutants, Results Surf. Interf., 17, 100302 (2024) https://www.sciencedirect.com/science/article/pii/S2666845924001223

17640 Jie Deng, Jiaqing Chen, Yuxi Zeng, et al., Mechanistic insights into ultrafast degradation of electron-rich emerging pollutants by waste cyanobacteria resource utilization, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724074096

17641 Hsing-Ting Liu, Tzu-Jen Lin, Dai-Ling Tsai, et al., Hydroxymethylfurfural Adsorption Modulating Charge Separation Characteristics of Carbon-Rich Carbon Nitrides for Simultaneous Photocatalytic Hydrogen Evolution and 2,5-Diformylfuran Production, Mater. Today Energy (2024) https://www.sciencedirect.com/science/article/pii/S2468606924002089

17642 Jing Wang, Songlin Bai, Chao Yang, Xiangbing Qi, Enantioselective Decarboxylative C(sp3)-C(sp3) Cross-Coupling of Aliphatic Redox-Active Esters with gem-Borazirconocene Alkanes, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c09245

17643 Henry P. DeGroot, Isaiah R. Speight, William W. Brennessel, Timothy P. Hanusa, t-Butyl and Trimethylsilyl Substituents in Nickel Allyl Complexes: Similar but Not the Same, ACS Org. Inorg. Au (2024) https://pubs.acs.org/doi/full/10.1021/acsorginorgau.4c00044

17644 Ran Tao, Bin Li, Yufeng Wu, et al., Experimental and density functional theory calculations on the pyrolysis characteristics and mechanism of polarizing film, the main organic component of waste liquid crystal display panels, J. Anal. Appl. Pyrol., 183, 106769 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024004248

17645 Rongzhen Ma, Lin Chang, Long D. Nghiem, et al., Ligand-to-Metal Charge Transfer Quenching of Carbon Dots for Highly Selective Hg2+ Detection in Microfluidic Devices, ACS Appl. Nano Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsanm.4c04700

17646 Peixin Wang, Lan Li, Yang Guo, et al., Mechanistic effects of graphitization and oxygen functional groups on benzene competitive adsorption of porous carbon under high humidity conditions, Coll. Surf. A (2024) https://www.sciencedirect.com/science/article/pii/S0927775724022477

17647 Dekang Li, Jing Chen, Shi-Bo Cheng, Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424005876

17648 Feride Akman, A detailed TD-DFT and intermolecular interaction study of vitamin K in soluble, poorly soluble and insoluble solvents, as well as an ADME and molecular docking study, Spectrochim. Acta A, 325, 125130 (2025) https://www.sciencedirect.com/science/article/pii/S1386142524012964

17649 J. Tracy, S. Gnanam, M. Thirunavukkarasu, C. Esther Jeyanthi, et al., Application of Computational Techniques on Non-covalent interactions, H-Bond nature of Monomeric and Dimeric form of crystal structures, and topological insights of Glycine Glutaric acid, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S0019452224002541

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

17651 Tian-Tian Huang, Hui Yan, Cong-Yun Zhang, et al., A tannic acid/phosphazene-based multifunctional coating: Integrating flame retardancy, hydrophobicity, antibacterial property, and UV resistance into cotton, Ind. Crops Prod., 222, 119686 (2024) https://www.sciencedirect.com/science/article/pii/S0926669024016637

17652 Masashi Mamada, Sawako Yada, Masahiro Hayakawa, et al., Donor-only substituted benzene achieves thermally activated delayed fluorescence, Commun. Chem., 7, 212 (2024) https://www.nature.com/articles/s42004-024-01301-4

17653 Niharika Keot, Manabendra Sarma, Unraveling the Stability and Magnetic Properties of Bis-Hydrated Mn(II) Complexes via Tailored Ligand Design, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c03053

17654 Isah Mohammed, Mohamed Mahmoud, Dhafer Al Shehri, Abdulwahab Bello, Production of colloidally stable calcium carbonate precipitates to enhance CO2 subsurface storage through mineralization, Geoenergy Sci. Eng., 243, 213339 (2024) https://www.sciencedirect.com/science/article/pii/S2949891024007097 (Multiwfn was not properly cited!)

17655 Yan Liu, Yan Ding, Yongchun Tan, Jian Luo, Photophysical properties of fisetin embedded in polymer matrix modulated by both bulk polarity and non-bonding interactions, Chem. Phys. Lett., 856, 141636 (2024) https://www.sciencedirect.com/science/article/pii/S0009261424005785

17656 Yifan Liu, Zhuangqin Xu, Yuting He, et al., Synergistic activation of persulfate by Fe-based perovskite photocatalysis for alkali lignin degradation in pulp and paper wastewater, Environ. Sci. Pollut. Res. (2024) https://link.springer.com/article/10.1007/s11356-024-34973-5

17657 Zhicheng Xia, Honghong Xu, Anran Huang, et al., Theoretical Investigations on the Sensing Mechanism of Dicyanoisophorone Fluorescent Probe for the Detection of Hydrogen Sulfide, J. Fluores. (2024) https://link.springer.com/article/10.1007/s10895-024-03911-6

17658 Ping Li, Qixin Lv, Chengxi Sun, et al., Regulation of TADF and RTP Dual Emission via Internal and External Heavy-Atom Effects, J. Phys. Chem. Lett., 15, 9787 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c02282

17659 Bin Chen, Liang Guo, Shaojun Wang, et al., Facile fabrication of cedrol nanoemulsions with deep transdermal delivery ability and high safety for effective androgenic alopecia treatment, Coll. Surf. B, 245, 114259 (2025) https://www.sciencedirect.com/science/article/pii/S0927776524005186

17660 Haihan Zhang, Leqian Song, Siyuan Lin, et al., Ameliorating the sodium storage performance of hard carbon anode through rational modulation of binder, Energy Storage Mater. (2024) https://www.sciencedirect.com/science/article/pii/S2405829724006226

17661 Yu Xiao, Feng-Yi Zhang, Ming-Jun Ma, et al., Theoretical Investigation of the structure and Raman scattering properties of Hoogsteen- and Watson-Crick-type Adenine-Thymine base pair, Chem. Phys. (2024) https://www.sciencedirect.com/science/article/pii/S0301010424002945

17662 Hasher Irshad, Khadija, Katrine Qvortrup, Novel AIE and solvatochromism exhibiting TPE based organic fluorophore with excellent emission properties in solid and solution phase for latent fingerprint and metronidazole sensing in real samples, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224021081

17663 Walid Taouali, Kamel Alimi, Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology, J. Mol. Model. (2024) https://link.springer.com/article/10.1007/s00894-024-06120-x

17664 Niayesh Hajialiakbari, Hamid Saeidian, Zohreh Mirjafary, Javad Mokhtari, Schleyer hyperconjugative aromaticity in indene scaffolds, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004201

17665 Jianbo Fu, Hui Ren, Xiaohan Liu, et al., Analysis and Prediction for Dynamic Migration Behavior of NEPE Propellant/Liner Interface Layer Full Components, Polym. Testing (2024) https://www.sciencedirect.com/science/article/pii/S0142941824002605

17666 Shaik Yasmin Begum, Predhanekar Mohamed Imran, Attar Kubai, et al., Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives against LD transpeptidase, heme oxygenase and PPAR gamma, RSC Adv., 14, 29896 (2024) https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra04217d

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

17668 Jiahao Ren, Yifang Cao, Yan Zhang, et al., Dual cross-linked network of the active starch film by incorporating palmitic acid and geraniol: A comprehensive evaluation of the hydrophobic mechanism and antimicrobial activity, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S014181302406639X (Multiwfn was not properly cited!)

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

17671 Huiyong Li, Ye Liu, Amin Abdolrahimi, et al., Light-Enhanced Suzuki–Miyaura Crosscoupling Reaction by Polyoxopalladates Clusters: Doping Effect, Adv. Energy Sustainability Res. 2024, 2400171 (2024) https://onlinelibrary.wiley.com/doi/10.1002/aesr.202400171

17672 Tengfei He, Wenkai Zhao, Menglu Li, et al., Enhancing Circularly Polarized Luminescence Dissymmetry Factor of Chiral Cylindrical Molecules to −0.56 through Intramolecular Short-Range Charge Transfer, J. Phys. Chem. Lett., 15, 9844 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c02023

17673 Rongkang Hu, Jiale Cao, Chenghao Rong, et al., Increasing the flexibility of the substrate binding pocket of Streptomyces phospholipase D can enhance its catalytic efficiency in soybean phosphatidylcholine, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024066339

17674 Xiao-Hui Liu, Zhe-Han Zhou, Jing-Ru Feng, et al., Selective Generation of Reactive Oxygen Species in Photocatalytic Oxidation by Tuning Porphyrin-Based COFs’ Dimensionality, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c12813

17675 Qian Zhao, Heng Liang, Han Zhang, et al., Non-radical mechanism of diamond-like necklace catalysts for peroxymonosulfate activation systems, Chem. Eng. J., 499, 156009 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724075004

17676 Anoop C Sathyadevan Nair, Anju Rajan, K P Adarsh Raj, et al., Fine Tuning the Work Function of ZnO Cathode Buffer Layers in Organic Solar Cells by Phenanthroline Coordination, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c02155

17677 Sàvio Fonseca, Neidy S. S. dos Santos, Herbert C. Georg, et al., Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c04240

17678 Mingqi Dong, Yingyu Wu, Shiqi Zhou, et al., A Study Based on the First-Principle Study of the Adsorption and Sensing Properties of Mo-Doped WSe2 for N2O, CO2, and CH4, Chemosensors, 12, 192 (2024) https://doi.org/10.3390/chemosensors12090192

17679 Yu Wang, Chunhui Wang, Saisai Guo, et al., Interception behaviors of mixed chlorinated hydrocarbons in groundwater by DDAC-amended LPBs: Control mechanism and CFD simulation, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S0304389424025020

17680 Huiwen Ding, Tianqi Jiang, Haijiao Xie, et al., LaCo0.95Mo0.05O3/CeO2 composite can promote the effective activation of peroxymonosulfate via Co3+/Co2+ cycle and realize the efficient degradation of hydroxychloroquine sulfate, J. Coll. Interf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0021979724022392

17681 Tobias Benedikt, Koch Heiko Briesen, Water–triglyceride interfaces limit permeability and diffusion of aroma molecules in butter, Eur. J. Lipid Sci. Technol. (2024) https://onlinelibrary.wiley.com/doi/10.1002/ejlt.202300248

17682 Jun Zhou, Jinbao Tang, Extraction Mechanism of Hesperidin from Citrus aurantium L. Using a Novel Deep Eutectic Solvent: Experimental and Theoretical Investigation, J. Braz. Chem. Soc., 36, e-20240175 (2025) https://www.scielo.br/j/jbchs/a/HFfP9S8F9yPMsGQr74xQ4Pv/ (Multiwfn was not properly cited!)

17683 Jianzhi Xu, Zhen-Chao Long, Zuo-Chang Chen, et al., Disentangling the Catalytic Mechanisms of C60-Buffered Cu/SiO2 Catalyst for DMO-to-EG Conversion, ACS Catal., 14, 14733 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c03943

17684 Yujia Xiang, Yang Liu, Boyi Cong, et al., Rapid and efficient removal of organophosphorus pollutant and recovery of valuable elements: A boosted strategy for eliminating organophosphorus from wastewater, Water Res. (2024) https://www.sciencedirect.com/science/article/pii/S0043135424013939 (Multiwfn was not properly cited!)

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

17686 Ruiqi Wu, Yanliang Zhao, Ye Gao, et al., Theoretical study of excited state dynamics of a ratiometric fluorescent probe for detection of SO2 derivatives, Spectrochim. Acta A, 325, 125165 (2025) https://www.sciencedirect.com/science/article/pii/S1386142524013313

17687 Ru Deng Luo, Li Jun Wen, Hao Chen, et al., Structural evolution, electronic and bonding properties of neutral and anionic magnesium clusters doped with two sodium atoms, Comput. Mater. Sci., 246, 113389 (2025) https://www.sciencedirect.com/science/article/pii/S0927025624006104

17688 Mohammad Abdul Matin, Joyanta K. Saha, Tapas Debnath, Joonkyung Jang, Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224020580

17689 Yong Yan, Zhen-Yu Li, Ning-Ning Zhang, Harald Krautscheid, A π − π stacked porous framework for highly efficient second near-infrared photothermal effects and photo-thermo-electric conversion, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724075508

17690 Bing Yang, Xian Zhou, XiaoJie Hu, et al., Microplastics may reduce the fish bioaccumulation of organic pollutants, Sci. China Technol. Sci. (2024) https://link.springer.com/article/10.1007/s11431-024-2704-0

17691 ShiMei Yin, YiXuan Gao, Long Chen, et al., Peracetic acid catalytic activation using Co3O4 nanocluster decorated graphitic carbon nitride for cefapirin degradation in water, Sci. China Technol. Sci. (2024) https://link.springer.com/article/10.1007/s11431-024-2736-x

17692 Demiao Ma, Xin Lei, Chaonan Cui, et al., Hydrogen Evolution Reactions of Hydrocarbons and Hydroborons Promoted by Superatomic Nbn– Clusters, J. Phys. Chem. Lett., 15, 9888 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c02120

17693 Hao Qin, Zihao Wang, Jiawei Ruan, et al., Integrating machine learning model and computer-aided molecular design toward rational ionic liquid selection for separating fluorinated refrigerants, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624035354

17694 Iqra Shafiq, Romaisa Zahid, Misbah Azhar, et al., Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24004171

17695 Chen Fan, Linru Cheng, Wanlin Deng, Qiyu Wang, Theoretical insights into the diverse stabilizing effects of fenchyl alcohol/thymol eutectic solvent on carotenoids, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224021524

17696 Jiayi Qi, Chengyu Wu, Ruiqin Wang, et al., Interface engineering by module customization of π-conjugated groups in hole transport materials for perovskite solar cells: theoretical simulation and experimental characterization, Dyes Pigments (2024) https://www.sciencedirect.com/science/article/pii/S0143720824005308

17697 Liu Jiang, Kang Zheng, Extraction of mucilage polysaccharides from chia seed by hydrophobic deep eutectic solvents-based three-phase partitioning system: A phase behavior-driven approach, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024067229

17698 Xuan Peng, Xingbang Zhang, Utilizing molecular simulation, ideal adsorbed solution theory and ensemble learning algorithms to investigate adsorption and separation of sulfides on amorphous nanoporous materials, Next Mater., 7, 100378 (2025) https://www.sciencedirect.com/science/article/pii/S2949822824002752

17699 Jing-kai Xu, Hui-yu Zhang, Zhong-hua Cui, Fluxional Behavior and Stability of the Cu2B8– Cluster: A Copper Borozene with a Freely Rotating Cu2 Dimer, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c03143

17700 Jianmin Chen, Tianjian Ji, Zuyi Lu, et al., Improving the adsorption capacity of tetracycline and O3 on partially reduced Cu-MnCO3-Mn3O4/C with abundant oxygen vacancy for highly efficient oxidation-mineralization, Appl. Catal. B, 361, 124624 (2025) https://www.sciencedirect.com/science/article/pii/S092633732400938X

17701 Youness El Bakri, Shaaban K. Mohamed, Subramani Karthikeyan, et al., Theoretical and experimental investigation on newly synthesized Pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024026486

17702 Zhenjing Jiang, Wuyu Wang, Xuelai Zhao, et al., Synthesis of ultra-low freezing point alkane by self-aldol condensation of n-butyraldehyde over MgO-SiO2 catalyst followed by hydrodeoxygenation over Pd/C and HZSM-5 catalyst, Biomass Bioenergy, 190, 107380 (2024) https://www.sciencedirect.com/science/article/pii/S0961953424003337

17703 P.J. Srijana, B. Narayana, B.K. Sarojini, et al., Supramolecular and computational analysis of Fluconazole −2−chloro−5−nitrobenzoic acid cocrystal, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024026528