Search Results

• VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds

  Mingwei Yang, Yameng Zheng, Muhammad Shoaib, Wei Wu, Jinshuai Song

  2026-03-07

  601 187 Pages:37-43

• Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity

  Xinping Feng, You Xu, Jing Huang

  2025-06-13

  5213 688 Pages:152-160 Open-access

• Cooperative Excited-State Hydrogen Bond Strengthening and Weakening and Concerted Excited-State Proton Transfer and Twisted Intramolecular Charge Transfer of Thiazolidinedione Derivatives in Solution

  Dandan Wang & Guang-Jiu Zhao

  2013-01-01

  29927 2218 Pages:181-190

• Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

  Guang-Yue Li, Yue-Hua Li, Hang Zhang, Guang-Hua Cui

  2013-02-06

  46234 3126 Pages:88-98

• Surrounding Amino Acid Residues Effect on the Absorption Spectrum of Chlorophyll A: A Computational Study

  Songqiu Yang

  2022-05-18

  24506 1961 Pages:131-136

• DFT Study on the Mechanism of Water Oxidation Catalyzed by a Mononuclear Copper Complex

  Zhi-Bo Yang, Xin Lu, Miao-Miao Li, Han-Xiao Guo, Si-Xiang Chen, Rong-Zhen Liao, Ying-Ying Li

  2025-06-13

  5199 676 Pages:145-151 Open-access

• Computational Study of the Photolysis of Salicylic Acid in the α C-O Bond Fission

  Can‐Hua Zhou, Zhe Shi, Jing‐Wei Guo, Yu‐Qi Jin

  2013-02-06

  46445 3211 Pages:8-14

• Theoretical Study on a Metal-Organic Framework Based on ${\rm \mu}$4-Oxo Tetrazinc Clusters: The Sorption Mechanism for Small Molecule

  Mingxing Zhang, Weihong Mi & Ce Hao

  2013-01-01

  25407 1852 Pages:269-281

• A TD-DFT Study on Fluorescent Chemosensor for Fluoride Anion Based on Dipyrrolyl Derivatives

  Cai-Yun Lv, Li-Juan Sun, Bing-Qiang Wang, Cai-Yun Zhang & Jian Zhang

  2013-01-01

  25578 1866 Pages:282-296

• Biological Activity, Hydrogen Bonding and Natural Bonding Orbital Analyses of 2-Fluoro L-Histidine: A Computational Study

  Ambrish K. Srivastava & Neeraj Misra

  2013-01-01

  29258 1976 Pages:328-341

• Intermolecular Interaction in 2-Aminopyridine: A Density Functional Study

  Manoj Majumder, Tamal Goswami, Anirban Misra, Soumik Bardhan & Swapan K. Saha

  2013-01-01

  25305 1919 Pages:225-234

• Theoretical Confirmation of the Excited State Intramolecular Proton Transfer and Twisting Process of 1-Hydroxy-2-Acetonaphthone in Solution: A TDDFT Study

  Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv

  2018-08-15

  37181 3824 Pages:1-10

• Theoretical Investigation on ESIPT Process of 3-(1,3-Benzothiazol-2-yl)-2-Hydroxynaphthalene-1-Carbaldehyde Chemosensor Between Polar and Non-Polar Solvent

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2015-03-01

  24532 2158 Pages:44-54

• A DFT/TDDFT Investigation on Intramolecular Proton Transfer of Bis(imino)isoindole

  Chi Ma, Hongsheng Zhai, Yonggang Yang & Yufang Liu

  2015-03-01

  25711 2084 Pages:55-65

• A DFT/TDDFT Investigation on the ESIPT Mechanism of a Novel Sensor BIP

  Shouyang Sun, Peng Song & Fengcai Ma

  2016-04-01

  28802 3482 Pages:9-23

• A Theoretical Study on the Reaction Mechanisms and Stereoselectivities of NHC-Catalyzed [2 + 2] Cycloaddition of Ketene with C=N Double Bond of Isothiocyanate

  Xue Li, Yang Wang, Donghui Wei & Zhongjun Li

  2016-04-01

  24734 2095 Pages:36-47

• Insights into the NHC-Catalyzed Formal [2 + 2 + 2] Cycloaddition of Ketenes with C=S Double Bond of Isothiocyanate

  Wei Zhang, Yang Wang, Linjie Zheng, Donghui Wei & Mingsheng Tang

  2016-04-01

  25151 2077 Pages:59-72

• Polarity Effect of Solvents on Ground- and Excited-State Hydrogen Bonds

  Yu-Hui Liu & Sheng-Cheng Lan

  2013-01-01

  25270 1952 Pages:235-243

• Straightforward Stepwise Excited State Dual Proton Transfer Mechanism for 9-10-HBQ System

  Jin-Dou Huang, Jing-Yuan Wu, Hao Dong, Peng Song, Jin-Feng Zhao

  2017-05-01

  26789 3117 Pages:27-36

• Proton-Transfer and Photo-Deamination Reactive Mechanisms Studies of Amines Compounds

  Yunfan Yang, Yu zhao, Wei Shi, Qiang Guo & Yong-Qing Li

  2017-05-01

  25725 2225 Pages:37-45

• Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone

  Songqiu Yang

  2018-10-09

  25792 2071 Pages:63-67

• Computational Mechanistic Insights into Non-Cubane Iron-Sulfur Cluster-Dependent Enzymes with [2Fe–2S] and [4Fe–4S] Cores: A Review

  Zehan Ma, Shilu Chen

  2025-09-03

  3001 631 Pages:249-263

  

• Computational Study on the Reaction Mechanism of LigW-Catalyzed Carboxylation of Monohydroxybenzoic Acids

  Qinrou Li, Shiqing Zhang, Wei Wang, Hao Su, Xiang Sheng

  2025-11-03

  3466 467 Pages:325-330

• Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation

  Xu Zhang, Wei Li, Tianqi Wang, Xurong Cao, Lili Zhao

  2025-06-13

  5076 642 Pages:104-110 Open-access

• Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model

  Michael Dolg

  2025-06-13

  5090 634 Pages:161-170 Open-access