-
Second-Order Perturbative Treatment of Spin-Orbit Coupling and Ground-State Electron Correlatio
Author: Lu, Yanzhao; Wang, Zhifan; Wang, Fan
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 8, pp. 3881-3896. DOI: 10.1021/acs.jctc.5c01977
-
Linear-Scaling and Memory-Efficient Implementation of van-der-Waals Interaction (DFT-D3) for Large System
Author: Luo, Han-Zhi; Shang, Cheng; Liu, Zhi-Pan
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 8, pp. 4149-4159. DOI: 10.1021/acs.jctc.6c00223
-
Accelerating Excited-State Calculations of Large Systems with Restricted Boltzmann Machine
Author: Liu, Xiang-Yang; Wang, Sheng-Rui; Xiao, Dong-Yi; Fang, Wei-Hai; Cui, Ganglong
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 8, pp. 4071-4085. DOI: 10.1021/acs.jctc.6c00168
-
Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of High-Spin Strongly Correlated System
Author: Han, Fanhong; Ma, Pengfei; Ren, Xiaochuan; Sun, Cong; Li, Wei; Li, Shuhua
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 8, pp. 3950-3959. DOI: 10.1021/acs.jctc.6c00110
-
Multiscale Modeling Reveals Synergistic Rectification in DNA-Coralyne Complexes by Environmental Symmetry Breaking and Resonant Intercalatio
Author: Zhou, Chen; Ji, Xuan; Ren, Xiaochen; Yu, Xi
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 8, pp. 4171-4179. DOI: 10.1021/acs.jctc.6c00086
-
CO2 Capture from Flue Gas: A High-Fidelity Force Field and Machine Learning Framework for Adsorbent Discover
Author: Lang, Yunjie; Pan, Yuwei; Xu, Mengqian; Wei, Xin; Duan, Ran; Li, Shaohuang; Zhai, Dong; Sun, Lei; Deng, Weiqiao; Yang, Li
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 6, pp. 3023-3031. DOI: 10.1021/acs.jctc.5c02156
-
Quantum Dynamics Description of Reactions with Seven Atoms: Application to the OH + CHD
Author: Zhang, Zhaojun; Gatti, Fabien; Zhang, Dong H
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 6, pp. 2782-2789. DOI: 10.1021/acs.jctc.6c00050
-
The Madelung Problem of Finite Crystal
Author: Zhao, Yihao; He, Yang; Hu, Zhonghan
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2026; Vol. 22, Issue 6, pp. 2790-2798. DOI: 10.1021/acs.jctc.6c00034
