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A Theoretical Investigation of Substituent Effects on the Electronic Spectra of Antimony(III) Corrolate
Author: Li, Feng; Lv, Yun-Rui; Huang, Mian-Ying; Yu, Qing-Hua; Yao, Yan-Fang; Qiu, Yi-Feng; Liu, Hai-Yang
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 9, pp. -. DOI: 10.1002/jcc.70367
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Thermal Decomposition Simulations of Hydroxylamine Pentazolate With Deep Neural Network Potentia
Author: Sheng, Guozhen; Wang, Caimu; Zhang, Jiao; Guo, Wei; Liu, Ruibin
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 8, pp. -. DOI: 10.1002/jcc.70362
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Simulon: An AI-Assisted, PyTorch-Native Framework of Molecular Dynamics and Modelin
Author: Jin, Zongxiao; Sun, Xiaobo; Xi, Xiaoli; Nie, Zuoren
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 8, pp. -. DOI: 10.1002/jcc.70364
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Performance of Relativistic Effective Core Potentials for Closed-Shell Superheavy Element Halides in DFT and TDDFT Calculation
Author: Yang, Tingting; Li, Xuan; Guo, Minggang
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 5, pp. -. DOI: 10.1002/jcc.70320
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New Optimized Parameters of Extended Tight-Binding Method Ln-xTB (Ln = La-Lu) to Explore Lanthanide Molecular Chemistr
Author: Zhang, Yang- Yang
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 4, pp. -. DOI: 10.1002/jcc.70321
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REG-CCSD(T): A New Efficient CCSD(T) Approach Accelerated by the Regularized Fock and Intermediate Excitation Matri
Author: Zhang, Yang-yang
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 3, pp. -. DOI: 10.1002/jcc.70295
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GMSAC: A New Software for Searching the Global-Minimum Structures of Solids and Alloys by the Improved Genetic Algorithm and Embedded Atom Metho
Author: Zhang, Yang- Yang
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 2, pp. -. DOI: 10.1002/jcc.70315
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Direct and Superexchange Couplings for Electron Transfer in Donor-Bridge-Acceptor System
Author: Zheng, Hangjing; Feng, Xinyuan; Wu, Wei; Chen, Zhenhua
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026; Vol. 47, Issue 1, pp. -. DOI: 10.1002/jcc.70305
