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    中文摘要
    2021, 34(6): ⅲ-ⅳ.
    Abstract PDF
    Quasi-Classical Trajectory Investigation of H+SO$ _{2} \rightarrow $OH+SO Reaction on Full-Dimensional Accurate Potential Energy Surface
    Jie Qin, Jia Li, Jun Li
    2021, 34(6): 649-658. DOI: 10.1063/1674-0068/cjcp2107112
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    Impact of Borate on Structure of Antifreeze Glycoproteins
    Feng-qin Long, Tan Jin, Ke-li Han, Wei Zhuang
    2021, 34(6): 659-669. DOI: 10.1063/1674-0068/cjcp2107120
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    Evaluating First-Order Molecular Properties of Delocalized Ionic or Excited States in Molecular Aggregates by Renormalized Excitonic Method
    Yun-hao Liu, Ke Wang, Hai-bo Ma
    2021, 34(6): 670-682. DOI: 10.1063/1674-0068/cjcp2108133
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    MLIMC: Machine Learning-Based Implicit-Solvent Monte Carlo
    Jiahui Chen, Weihua Geng, Guo-Wei Wei
    2021, 34(6): 683-694. DOI: 10.1063/1674-0068/cjcp2109150
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    Efficient Selection of Linearly Independent Atomic Features for Accurate Machine Learning Potentials
    Jun-fan Xia, Yao-long Zhang, Bin Jiang
    2021, 34(6): 695-703. DOI: 10.1063/1674-0068/cjcp2109159
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    GW/BSE Nonadiabatic Dynamics Simulations on Excited-State Relaxation Processes of Zinc Phthalocyanine-Fullerene Dyads: Roles of Bridging Chemical Bonds
    Wen-kai Chen, Xin-wei Sun, Qiu Fang, Xiang-yang Liu, Gang-long Cui
    2021, 34(6): 704-716. DOI: 10.1063/1674-0068/cjcp2109162
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    A New Many-Body Expansion Scheme for Atomic Clusters: Application to Nitrogen Clusters
    Wei Yan, Yong-fa Zhu, Wei-yu Xie, Hong-wei Song, Chao-yang Zhang, Ming-hui Yang
    2021, 34(6): 717-727. DOI: 10.1063/1674-0068/cjcp2109173
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    Intra- and Intermolecular Rovibrational States of HCl-H$ _\textbf{2} $O and DCl-H$ _\textbf{2} $O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations
    Peter M. Felker, Zlatko Bačić
    2021, 34(6): 728-740. DOI: 10.1063/1674-0068/cjcp2110189
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    Selectivity of Parvalbumin B Protein Binding to Ca$ ^{\textbf{2+}} $ and Mg$ ^{\textbf{2+}} $ at an $ \mathit{{Ab}} $ $ \mathit{{Initio}} $ QM/MM Level Using the Reference-Potential Method
    Shuwei Jin, Jia-Ning Wang, Yuanfei Xue, Pengfei Li, Ye Mei
    2021, 34(6): 741-750. DOI: 10.1063/1674-0068/cjcp2109176
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    Ultrafast Electron Transfer in All-Small-Molecule Photovoltaic Blends Promoted by Intermolecular Interactions in Cyanided Donors
    Guo-dong Wang, Zhi-xing Liu, Bei-bei Qiu, Zhi-guo Zhang, Rui Wang, Xiao-yong Wang, Jing Ma, Yong-fang Li, Min Xiao, Chun-feng Zhang
    2021, 34(6): 751-760. DOI: 10.1063/1674-0068/cjcp2109179
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    $ \mathit{{Ab}} $ $ \mathit{{Initio}} $ Molecular Dynamics Simulation of Liquid Water with Fragment- based Quantum Mechanical Approach under Periodic Boundary Conditions
    Jinfeng Liu, Xiao He
    2021, 34(6): 761-768. DOI: 10.1063/1674-0068/cjcp2110183
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    Structural and Bonding Properties of Al$ _\mathit{{n}} $C$ _{4} $$ ^{{{-/0}}} $ ($ \mathit{{n}} $=2$ - $4) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations
    Chao-jiang Zhang, Shuai-ting Yan, Hong-guang Xu, Xi-ling Xu, Wei-jun Zheng
    2021, 34(6): 769-776. DOI: 10.1063/1674-0068/cjcp2110185
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    $ \mathit{{Ab}} $ $ \mathit{{initio}} $ Molecular Dynamics Study of Adsorption of Hydroxyl Groups on Graphene Surface
    Hong-de Liu, Nai-gui Liu, Dun-you Wang, Jun-feng Ren
    2021, 34(6): 777-784. DOI: 10.1063/1674-0068/cjcp2110188
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    Theoretical Investigating Mechanisms of Drug-Resistance Generated by Mutation-Induced Changes in Influenza Viruses
    Song Luo, Xiaoyu Zhao, Yihui Wang, Lili Duan
    2021, 34(6): 785-796. DOI: 10.1063/1674-0068/cjcp2110193
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    The Role of Hydrogen Bond in Catalytic Triad of Serine Proteases
    Yani Chen, Wanqing Wei, Yanzi Zhou, Daiqian Xie
    2021, 34(6): 797-804. DOI: 10.1063/1674-0068/cjcp2110194
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    Halogen-Driven Bandgap Opening in Graphdiyne for Overall Photocatalytic Water Splitting
    Zhonghui Wang, Jia Zhao, Qiang Wan, Sen Lin
    2021, 34(6): 805-813. DOI: 10.1063/1674-0068/cjcp2110195
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    Inhibition Mechanism of Hydroxyproline-like Small Inhibitors to Disorder HIF-VHL Interaction by Molecular Dynamic Simulations and Binding Free Energy Calculations
    Mingsong Shi, Xin Zhou, Yao Cai, Penghui Li, Dengxue Qin, Xinrong Yan, Meng Du, Shuo Li, Dingguo Xu
    2021, 34(6): 814-824. DOI: 10.1063/1674-0068/cjcp2110198
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    Three-Dimensional Diabatic Potential Energy Surfaces of Thiophenol with Neural Networks
    Chaofan Li, Siting Hou, Changjian Xie
    2021, 34(6): 825-832. DOI: 10.1063/1674-0068/cjcp2110196
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    Ring Polymer Molecular Dynamics of the C($^{\mathbf{1}}$D)+H$_\mathbf{2}$ Reaction on the Most Recent Potential Energy Surfaces
    Jianwei Cao, Yanan Wu, Wensheng Bian
    2021, 34(6): 833-842. DOI: 10.1063/1674-0068/cjcp2110197
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    Nucleation Mechanism of Iron in an External Magnetic Field
    Yuqing Li, Wenbin Fan, Xi Li, Wei Ren, Yongle Li
    2021, 34(6): 843-849. DOI: 10.1063/1674-0068/cjcp2110199
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    Molecular Dynamics Insights into Electron-Catalyzed Dissociation Repair of Cyclobutane Pyrimidine Dimer
    Liang Gao, Yuxiang Bu
    2021, 34(6): 850-860. DOI: 10.1063/1674-0068/cjcp2110200
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    Brightening of Dark Excitons in Single-Walled Carbon Nanotubes: Investigation by Many-Body Green's Function Theory
    Huabing Yin, Yaru Liu, Yuchen Ma
    2021, 34(6): 861-866. DOI: 10.1063/1674-0068/cjcp2110201
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    Aggregation-Induced Emission with Large Redshift in 2, 7-Diphenyl- fluorenone: Reality or Artifact?
    Xinmao Li, Jianxin Guan, Chuanqing Hao, Zhihao Yu, Junrong Zheng
    2021, 34(6): 867-873. DOI: 10.1063/1674-0068/cjcp2110202
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    Three-Dimensional ab initio Potential Energy Surface and Predicted Spectra for the CH4-Ne Complex
    Xiao-Long Zhang, Hui Li
    2021, 34(6): 874-882. DOI: 10.1063/1674-0068/cjcp2110205
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    Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface
    Fenfei Wei, Egidius W.F. Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo
    2021, 34(6): 883-895. DOI: 10.1063/1674-0068/cjcp2110207
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    Unbiased Fuzzy Global Optimization of Morse Clusters with Short-Range Potential for N < 400
    Liping Chen, Linjun Wang
    2021, 34(6): 896-904. DOI: 10.1063/1674-0068/cjcp2110210
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    Adiabatic Terminator for Fermionic Hierarchical Equations of Motion
    Daochi Zhang, Xu Ding, Hou-Dao Zhang, Xiao Zheng, YiJing Yan
    2021, 34(6): 905-914. DOI: 10.1063/1674-0068/cjcp2110212
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    Mutants only Partially Represent Characteristics of Calcium-Release-Activated Calcium Channel Gating
    Jun Huo, Ben-zhuo Lu, Hao Dong
    2021, 34(6): 915-924. DOI: 10.1063/1674-0068/cjcp2111231
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    Differential Cross Sections of F+HD→DF+H Reaction at Collision Energies from 3.03 meV to 17.97 meV
    Heilong Wang, Yu Li, Zhirun Jiao, Hongtao Zhang, Chunlei Xiao, Xueming Yang
    2021, 34(6): 925-931. DOI: 10.1063/1674-0068/cjcp2111232
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    Extensive Numerical Tests of Leapfrog Integrator in Middle Thermostat Scheme in Molecular Simulations
    Zhaoxi Sun, Payam Kalhor, Yang Xu, Jian Liu
    2021, 34(6): 932-948. DOI: 10.1063/1674-0068/cjcp2111242
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    State-to-State Quantum Dynamical Study of H+Br2→HBr+Br Reaction
    Chenyao Shang, Jun Chen, Xin Xu, Shu Liu, Dong H. Zhang
    2021, 34(6): 949-956. DOI: 10.1063/1674-0068/cjcp2111228
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    Coarse-Grained Molecular Dynamics Study based on TorchMD
    Peijun Xu, Xiaohong Mou, Qiuhan Guo, Ting Fu, Hong Ren, Guiyan Wang, Yan Li, Guohui Li
    2021, 34(6): 957-969. DOI: 10.1063/1674-0068/cjcp2110218
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