Vol. 8 No. 1 (2026) | Communications in Computational Chemistry

Vol. 8 No. 1 (2026)

Articles

State-Specific Treatment of Solvent Effect on Excited States in Organic Photoredox Catalysis

Jiayi Liang, Jingheng Deng, Shuming Bai
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538 274 Pages:1-11 Open-access
Optical Field Control of Ultrafast Dynamics in Complex Systems: Frontiers and Perspectives

Luxiang Zhu, Haoyang Xu, Lei Niu, Jin Wen
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384 204 Pages:12-24
VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds

Mingwei Yang, Yameng Zheng, Muhammad Shoaib, Wei Wu, Jinshuai Song
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170 71 Pages:37-43
Excited-State Decay Paths of Ortho-Terphenyl: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

Jia-Ling Dai, Rui Zhao, Bin-Bin Xie
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174 83 Pages:44-53
Revisiting the Photo-Induced Paternò-Büchi Reaction Mechanism by MS-CASPT2 Method

Pengbo Gao, Jing Xie, Quansong Li
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178 69 Pages:54-62
Photoinduced Symmetry-Breaking Charge Separation Dynamics of Perylene Diimide Dimers: A Nonadiabatic Dynamics Simulation

Siyu Xiong, Meijie Jiang, Gaoyi Li, Xiangyang Liu
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45 16 Pages:83–96

Communications

Machine Learning Decoherence Time Formulas with Force-Projected Kinetic Energies for Nonadiabatic Scattering Dynamics

Cancan Shao, Rixin Xie, Lei Huang, Linjun Wang
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204 93 Pages:63–72

Reviews

Advances in Ultra-Coarse-Grained Models for Large Biomolecules

Yuwei Zhang, Fei Xia
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366 19 Pages:25-36
A Century of Semiclassics - Tunneling and Quantization

E. Pollak
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174 96 Pages:73–82
Molecular Quantum Dynamics: Recent Perspectives

Fabien Gatti
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46 20 Pages:97-123

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