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    Chinese Abstracts
    2022, 35(1)
    Abstract PDF
    Computational Characterization of Nanosystems
    Xiongzhi Zeng, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li, Jinlong Yang
    2022, 35(1): 1-15. DOI: 10.1063/1674-0068/cjcp2111233
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    Ab Initio Nonadiabatic Dynamics of Semiconductor Materials via Surface Hopping Method
    Yuli Lei, Haibo Ma, Luis Vasquez
    2022, 35(1): 16-37. DOI: 10.1063/1674-0068/cjcp2111247
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    Effects of Intermolecular Interactions on Luminescence Property in Organic Molecules
    Junfang Yang, Qian Peng
    2022, 35(1): 38-51. DOI: 10.1063/1674-0068/cjcp2112281
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    Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions
    Yu Zhai, Hui Li
    2022, 35(1): 52-57. DOI: 10.1063/1674-0068/cjcp2111244
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    High Resolution Laser Excitation Spectra and Franck-Condon Factors of A2Π-X2Σ+ Electronic Transition of MgF
    Jingwang Gu, Zengjun Xiao, Chunting Yu, Qiang Zhang, Yang Chen, Dongfeng Zhao
    2022, 35(1): 58-68. DOI: 10.1063/1674-0068/cjcp2109151
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    Probing Effect of Solvation on Photoexcited Quadrupolar Donor-Acceptor-Donor Molecule via Ultrafast Raman Spectroscopy
    Wei Zhang, Jie Kong, Wenqi Xu, Xinmiao Niu, Di Song, Weimin Liu, Andong Xia
    2022, 35(1): 69-76. DOI: 10.1063/1674-0068/cjcp2111223
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    15N/14N Isotopic Exchange in the Dissociative Adsorption of N2 on Tantalum Nitride Cluster Anions Ta3N3-
    Zi-Yu Li, Li-Hui Mou, Gui-Duo Jiang, Qing-Yu Liu, Sheng-Gui He
    2022, 35(1): 77-85. DOI: 10.1063/1674-0068/cjcp2112286
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    Systematical Study on Photodissociation Dynamics of BrCN from 225 nm to 260 nm
    Tonghui Yin, Liying Ma, Hong Gao, Min Cheng
    2022, 35(1): 86-94. DOI: 10.1063/1674-0068/cjcp2111235
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    Relative Molecular Orientations in Organic Optoelectronic Films Probed via Polarization-Selected UV/IR Mixed Frequency Ultrafast Spectroscopy
    Chengzhen Shen, Jie Peng, Jianxin Guan, Chuangqing Hao, Zhihao Yu, Hong Jiang, Junrong Zheng
    2022, 35(1): 95-103. DOI: 10.1063/1674-0068/cjcp2111260
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    Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H2O
    Feng An, Shanyu Han, Xixi Hu, Kaijun Yuan, Daiqian Xie
    2022, 35(1): 104-116. DOI: 10.1063/1674-0068/cjcp2111241
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    Solvent Effects on Excited-State Relaxation Dynamics of Paddle-Wheel BODIPY-Hexaoxatriphenylene Conjugates: Insights from Non-adiabatic Dynamics Simulations
    Wen-Kai Chen, Ganglong Cui, Xiang-Yang Liu
    2022, 35(1): 117-128. DOI: 10.1063/1674-0068/cjcp2110214
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    Limits in Enhancement Factor in Near-Brewster Angle Reflection Pump-Probe Two-Dimensional Infrared Spectroscopy
    Aoran Sun, Jianping Wang
    2022, 35(1): 129-142. DOI: 10.1063/1674-0068/cjcp2111234
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    Six-Dimensional State-to-State Quantum Dynamics of H2/D2 Scattering from Cu(100): Validity of Site-Averaging Model
    Liang Zhang, Lingjun Zhu, Bin Jiang
    2022, 35(1): 143-152. DOI: 10.1063/1674-0068/cjcp2111248
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    Product Vibrational State Distributions of F+CH3OH Reaction on Full-Dimensional Accurate Potential Energy Surface
    Meng Zhang, Yongfa Zhu, Jun Li
    2022, 35(1): 153-166. DOI: 10.1063/1674-0068/cjcp2111252
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    Generalized Energy-Based Fragmentation Approach for Accurate Binding Energies and Raman Spectra of Methane Hydrate Clusters
    Lei Zhang, Zheng Cheng, Wei Li, Shuhua Li
    2022, 35(1): 167-176. DOI: 10.1063/1674-0068/cjcp2111256
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    Anion Photoelectron Spectroscopy and Density Functional Theory Studies of AuC$ _\mathit{{n}} $$ ^{-\textbf{/0}} $ ($ \mathit{{n}} $=3$ - $8): Odd-Even Alternation in Electron Binding Energies and Structures
    Peng Wang, Shuai-Ting Yan, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
    2022, 35(1): 177-184. DOI: 10.1063/1674-0068/cjcp2112267
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    Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer
    Jia Luo, Jianwei Cao, Hao Liu, Wensheng Bian
    2022, 35(1): 185-192. DOI: 10.1063/1674-0068/cjcp2112268
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    QM/MM Study on Enzymatic Mechanism in Sinigrin Biosynthesis
    Ya-Jie Guo, Ya-Jun Liu
    2022, 35(1): 193-199. DOI: 10.1063/1674-0068/cjcp2111250
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    Mode-Specific Quantum Dynamics Study of OH+H$ _{2} $S$ \rightarrow $H$ _{2} $O+SH Reaction
    Haipan Xiang, Yunpeng Lu, Hongwei Song, Minghui Yang
    2022, 35(1): 200-206. DOI: 10.1063/1674-0068/cjcp2112278
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    Kinetics and Dynamics of the H($ ^2 $S)+NO$ (X ^2 \Pi ) \rightarrow $N($ ^4 $S)+OH($ X ^2 \Pi $) Reaction: A Quasi-classical Trajectory Study
    Zhimo Wang, Changjian Xie
    2022, 35(1): 207-212. DOI: 10.1063/1674-0068/cjcp2111262
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    Ten-Dimensional Quantum Dynamics Study of H+CH$ _{3} $D$ \rightarrow $H$ _{2} $+CH$ _{2} $D Reaction
    Mingjuan Yang, Tong Cheng, Rui Zheng, Hongwei Song, Minghui Yang
    2022, 35(1): 213-218. DOI: 10.1063/1674-0068/cjcp2112284
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    Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description
    Jiaying Chen, Tongmei Ma, Shuming Bai, Qiang Shi
    2022, 35(1): 219-226. DOI: 10.1063/1674-0068/cjcp2112290
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