Search Results

• 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

  25372 1785 Pages:282-296

• AI4NLO: An Integrated Data Platform for Machine Learning-Driven Exploration of Inorganic Nonlinear Optical Materials

  Zhaoxi Yu, Shubo Zhang, Ding Peng, Zhan-Yun Zhang, Yue Chen, Lin Shen

  2025-09-05

  256 131 Pages:50-60 Open-access

• Five New Ab Initio Potential Energy Surfaces for the O(3P,1D)+H2 System

  Pei‐Yu Zhang, Shuang‐Jiang Lv

  2013-02-06

  45983 2848 Pages:63-71

• 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

  45977 2953 Pages:88-98

• Collision Energies Effect on Cross Sections and Product Alignments for the D+DS Reaction

  Yahui Guo, Fengyun Zhang, Hongzhang Ma

  2013-02-06

  46139 3168 Pages:99-108

• Electrostatic Interaction of the Electrostatic-Embedding and Mechanical-Embedding Schemes for QM/MM Calculations

  Yan Zhang

  2013-01-01

  30281 2194 Pages:109-117

• Electron Transfer Pathways in the Z-Schematic Donor-Donor-Acceptor Organic Solar Cells

  Weiwei Zhang, Xing Chen, WanZhen Liang & Yi Zhao

  2013-01-01

  29372 2186 Pages:132-144

• Mechanism of CO2 Activation by (PNN)Ru(H)(CO) Complex

  Xiang Zhang & Shuangshuang Liu

  2013-01-01

  29768 2118 Pages:191-203

• Excited-State Intramolecular Proton Transfer of HDI and HBF: Excited-State Hydrogen-Bonding Dynamics and Electronic Structures

  Mingzhen Zhang, Baiping Ren, Yi Wang & Changxin Zhao

  2013-01-01

  25439 1868 Pages:216-224

• 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

  25201 1794 Pages:269-281

• Extensive Ab Initio Study on the Low-Lying Excited States of SiBr+ Including Spin-Orbit Coupling

  Hong-Sheng Zhai, Xiao-Mei Zhang & Yu-Fang Liu

  2013-01-01

  28467 1919 Pages:351-361

• A Post-Processing Program for ReaxFF Simulation of Chemical Structural Model of Coal

  Hang Zhang, Guang-Yue Li, Feng Wang & Ying-Hua Liang

  2014-02-01

  37717 3636 Pages:1-8

• Theoretical Study on Sulfoxidation Reactivity by a Nickel Acylperoxo Complex

  Huiling Song, Xiaoqian Zhang, Qing-An Qiao & Yong Wang

  2015-03-01

  24533 2119 Pages:35-43

• An Investigation of Electronic Nonadiabaticity in the D+HBr and H+DBr Reaction on New Diabatic Potential Energy Surfaces

  Ai‐Jie Zhang, Jian‐Feng Jia, Hai‐Shun Wu

  2013-02-06

  46498 2905 Pages:40-51

• 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

  24959 2017 Pages:59-72

• Free Energy Profiles of Binding Processes of HIV-1 Protease-2AH/4AH by Potential of Mean Force Simulations

  Yuxin Zhang

  2017-05-01

  26822 2990 Pages:19-26

• A Density Functional Theory Study of the Hydrolysis Mechanism of Sulfachloropyridazine

  Yali Liu, Zhijun Shi, Qing Zhang & Mingliang Wang

  2017-05-01

  25546 2188 Pages:46-62

• Recent Progress of Machine Learning on Organic Optoelectronic Materials

  Jinglei Fu, Shichen Zhang, Xiaoyan Zheng

  2025-09-03

  2621 16 Pages:181-189

• Computational Investigation into the Enzyme-Catalyzed [4+2] Cycloaddition of Decatromicin

  Wenhao Gu, John Z. H. Zhang

  2025-09-03

  2478 321 Pages:190-201

• The Data-Centric Paradigm in Synthetic Chemistry: AI Reaction Modeling Needs More than Reactant-Product Pairs

  Mingjun Yang, Peiyu Zhang

  2025-10-06

  3696 233 Pages:281-288

• 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

  1621 224 Pages:325-330

• Insights into the Chalcogen Bonding Catalysis on the ${\rm CO}_2$ Fixation with Styrene Oxide

  Haohao Zhang, Chang Zhao, Yanjiang Wang, Wen-Kai Chen, Yanli Zeng

  2025-06-13

  256 166 Pages:97-103 Open-access

• 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

  263 125 Pages:104-110 Open-access

• First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-09-05

  254 137 Pages:71-80 Open-access

• Enhancing Optoelectronic Properties of Quasi-2D Ruddlesden–Popper Perovskites via Pseudo–Halogen Doping: A First–Principles Study on Cs₂Pb(SCN)₂Br₂

  Peng Xiong, Jia-Ming Li, Zhi-Mi Zhang, Zhong-Yuan Wang, Jian Wu, Chuan-Jia Tong

  2025-09-05

  265 123 Pages:81-87 Open-access