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Formulation and Advancement of Hierarchically Correlated Orbital Functional Theor
Author: Zhang, Ting; Yao, Yi-fan; Ai, Wenna; Su, Neil Qiang
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2026; Vol. 16, Issue 2, pp. -. DOI: 10.1002/wcms.70070
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Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phas
Author: Sun, Xiang
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2026; Vol. 16, Issue 2, pp. -. DOI: 10.1002/wcms.70069
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ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale System
Author: Guo, Zhen; Huang, Zigeng; Chen, Qiaorui; Shao, Jiang; Liu, Guangcheng; Pham, Hung Q.; Huang, Yifei; Cao, Changsu; Chen, Ji; Lv, Dingshun
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2025; Vol. 15, Issue 3, pp. -. DOI: 10.1002/wcms.70034
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Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure-Temperature Rang
Author: Li, Tao; Huang, Jiajia; Li, Chu; Zhang, Cui; Pan, Ding
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2025; Vol. 15, Issue 3, pp. -. DOI: 10.1002/wcms.70017
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Understanding Surface/Interface-Induced Chemical and Physical Properties at Atomic Level by First Principles Investigation
Author: Yang, Jingyu; Pan, Jinbo; Du, Shixuan
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2025; Vol. 15, Issue 3, pp. -. DOI: 10.1002/wcms.70030
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Quantum Algorithms for Quantum Molecular Systems: A Surve
Author: Zhang, Yukun; Zhang, Xiaoming; Sun, Jinzhao; Lin, Heng; Huang, Yifei; Lv, Dingshun; Yuan, Xiao
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2025; Vol. 15, Issue 3, pp. -. DOI: 10.1002/wcms.70020
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Theoretical Studies of Molecular Reactions at the Air-Water Interface: Recent Progress and Perspectiv
Author: Kang, Jing; Wang, Shixuan; Li, Chenruyuan; Cao, Guichuan; Gong, Xinyue; Zhu, Chongqin
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2025; Vol. 15, Issue 3, pp. -. DOI: 10.1002/wcms.70031
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Computation of Time-Resolved Nonlinear Electronic Spectra From Classical Trajectorie
Author: Gelin, Maxim F.; Lan, Zhenggang; Doslic, Nada; Domcke, Wolfgang
Journal: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2025; Vol. 15, Issue 3, pp. -. DOI: 10.1002/wcms.70012
