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Chinese Abstracts
2021, 34(5): iii-iv.
摘要 PDF
Generalized Quantum Master Equation: A Tutorial Review and Recent Advances†
Dominikus Brian, Xiang Sun
2021, 34(5): 497-524. DOI: 10.1063/1674-0068/cjcp2109157
摘要 PDF
Structured Eigenvalue Problems in Electronic Structure Methods from a Unified Perspective†
Zhendong Li
2021, 34(5): 525-531. DOI: 10.1063/1674-0068/cjcp2107119
摘要 PDF
Super-exchange and Exchange-Enhanced Reactivity in Fe4S4-Mediated Activation of SAM by Radical SAM Enzymes†
Jian-qiang Feng, Bin-ju Wang
2021, 34(5): 532-540. DOI: 10.1063/1674-0068/cjcp2108134
摘要 PDF
Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Polaron Mobility: A Case Study of TiO2†
Yue-Chao Wang, Hong Jiang
2021, 34(5): 541-551. DOI: 10.1063/1674-0068/cjcp2108136
摘要 PDF
KSSOLV-GPU: an Efficient GPU-Enabled MATLAB Toolbox for Solving the Kohn-Sham Equations within Density Functional Theory in Plane-Wave Basis Set†
Zhen-lin Zhang, Shi-zhe Jiao, Jie-lan Li, Wen-tiao Wu, Ling-yun Wan, Xin-ming Qin, Wei Hu, Jin-long Yang
2021, 34(5): 552-564. DOI: 10.1063/1674-0068/cjcp2108139
摘要 PDF
Time-Dependent Density Matrix Renormalization Group Coupled with n-Mode Representation Potentials for the Excited State Radiationless Decay Rate: Formalism and Application to Azulene†
Jia-jun Ren, Yuan-heng Wang, Wei-tang Li, Tong Jiang, Zhi-gang Shuai
2021, 34(5): 565-582. DOI: 10.1063/1674-0068/cjcp2108138
摘要 PDF
Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description†
Pei-lin Kang, Cheng Shang, Zhi-pan Liu
2021, 34(5): 583-590. DOI: 10.1063/1674-0068/cjcp2108145
摘要 PDF
Dynamic Variation of Excitonic Coupling in Excited Bilayer Graphene Quantum Dots†
Yu Wang, Xin-jing Zhao, Rong-Jing Wei, Gui-jie Liang, Kang Wang, Yuan-zhi Tan, Ye Yang
2021, 34(5): 591-597. DOI: 10.1063/1674-0068/cjcp2109169
摘要 PDF
Coherent Vibrational Dynamics of [Au25(SR)18]- Nanoclusters†
Jie Kong, Yan-zhen Wu, Meng Zhou
2021, 34(5): 598-604. DOI: 10.1063/1674-0068/cjcp2108132
摘要 PDF
Direct Observation of Electron-Vibration Coupling at MXene-Solvent Interface†
Yan-jun Xu, He-yuan Liu, Hai-long Chen
2021, 34(5): 605-612. DOI: 10.1063/1674-0068/cjcp2108135
摘要 PDF
Accelerated Interfacial Charge Transfer in Br-Gradient MAPbI3-xBrx Perovskite Thin Films†
Ye-jun Xiao, Jun-xue Liu, Jing Leng, Bo-ning Wu, Shengye Jin
2021, 34(5): 613-620. DOI: 10.1063/1674-0068/cjcp2109154
摘要 PDF
Long Chain Fatty Acid Affects Excited State Branching in Bilirubin-Human Serum Protein Complex†
Yang-yi Liu, Hai-feng Pan, Jian-hua Xu, Jin-quan Chen
2021, 34(5): 621-627. DOI: 10.1063/1674-0068/cjcp2012220
摘要 PDF
Surface, Size and Thermal Effects in Alkali Metal with Core-Electron Binding-Energy Shifts
Wen-huan Zhu, Zhong-kai Huang, Mao-lin Bo, Jin Huang, Cheng Peng, Hai Liu
2021, 34(5): 628-638. DOI: 10.1063/1674-0068/cjcp2011192
摘要 PDF
Reduction of Dimerization Tendency Due to the Decrease in Hybridization Index by Inclusion of 4s and 4p Semicore States as Valence States in Mon (n=2-18) Clusters: A First-Principles Study
Zhao-ye Gong, Zhi-qiang Sun, Yan-wen Ding, Shuai Zhang, Zhen-long Lv, Xiao-fei Wang, Li-ben Li, Hai-sheng Li
2021, 34(5): 639-648. DOI: 10.1063/1674-0068/cjcp2009169
摘要 PDF