Glucocorticoids
发表于 2025-3-23 12:18:18
2367-4067 deling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application.978-3-031-07660-2978-3-031-07658-9Series ISSN 2367-4067 Series E-ISSN 2367-4075
Regurgitation
发表于 2025-3-23 16:11:16
Pavlo O Dral,Fuchun Ge,Bao Xin Xue,Yi-Fan Hou,Max Pinheiro Jr,Jianxing Huang,Mario Barbatti
典型
发表于 2025-3-23 21:22:13
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PURG
发表于 2025-3-23 23:12:21
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Decline
发表于 2025-3-24 04:26:04
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间谍活动
发表于 2025-3-24 06:51:07
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彩色的蜡笔
发表于 2025-3-24 11:52:30
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uveitis
发表于 2025-3-24 18:04:26
Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimensio contribution ratios in the ability to visualize and the symmetry of the morphology of closed islands. In addition, the third application suggests the existence of boundaries that determine the selectivity in bifurcation reactions, which was discussed in the phase space. The ReSPer program is a vers
收集
发表于 2025-3-24 22:53:54
NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes,ctronic structure methods, and employed to study slow nonadiabatic processes. The essential NAST input data include the nuclear Hessian at the reactant minimum, as well as the nuclear Hessians, energy gradients, and spin–orbit coupling at the minimum energy crossing point (MECP) between two states.
cuticle
发表于 2025-3-25 00:20:14
,The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benc advantageous in the presence of near degeneracy. On the other hand, if the SDSCI procedure is repeated until convergence, we will have iterative CI (iCI), which can converge quickly from the above to the exact solutions (full CI) even when starting with a poor guess. When further combined with the