Chemical Shift: Internal References and Solvent Effects
Entropy and Solvation
Solvating Effects
Energetics of Solution Formation
Thermodynamic Potentials
Solvents
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1Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences (iCLeHS UMR 8060), 75005 Paris, France.
本研究引入了一种新的开源方法,用于模拟使用Ab Initio多重发育 (AIMS) 的溶液中的非adiabatic动态. 该方法准确地模拟了溶剂对分子衰变机制的影响,进步了计算化学.
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