Vol. 7 No. 2 (2025)

Articles

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

Mengxu Li, Jinggang Lan, David M. Wilkins, Vladimir V. Rybkin, Marcella Iannuzzi, Jürg Hutter
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5673 638 Pages:88-96 Open-access
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
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5059 579 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
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4925 521 Pages:104-110 Open-access
Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers

Jinyang Luo, Jiawei Dong, Guo Wang, Linjun Wang, Hua Geng
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5098 550 Pages:111-119 Open-access
Evaluation of Phase Networks in Transformer-Based Neural Network Quantum States

Lizhong Fu, Honghui Shang, Jinlong Yang
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5014 636 Pages:120-126 Open-access
Molecular Insight into Energy Loss in Organic Solar Cells

Guangchao Han, Yuanping Yi
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5136 632 Pages:127-133 Open-access
Two-Dimensional Convolutional Neural Networks for Predicting Non-Markovian Quantum Dissipative Dynamics

Zhiqian Huang, Cun Long, Qingdong Zhu, Jiaan Cao, Xiao Zheng
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4860 532 Pages:134-144 Open-access
DFT Study on the Mechanism of Water Oxidation Catalyzed by a Mononuclear Copper Complex

Zhi-Bo Yang, Xin Lu, Miao-Miao Li, Han-Xiao Guo, Si-Xiang Chen
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5033 582 Pages:145-151 Open-access
Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity

Xinping Feng, You Xu, Jing Huang
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5044 593 Pages:152-160 Open-access
Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model

Michael Dolg
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4926 545 Pages:161-170 Open-access