Chemical Shift: Internal References and Solvent Effects
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
Solvating Effects
Double Resonance Techniques: Overview
您也可能阅读
通过共同作者、期刊和引用图与本文相关的文章。
1Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa 50011, United States.
本研究引入了一种结合时间依赖密度函数理论 (TDDFT) 和有效碎片潜力 (EFP) 的新方法,以准确预测溶剂对非adiabatic过程的影响,这对于分子动力学模拟至关重要.
科学领域:
背景情况:
研究的目的:
主要方法:
主要成果:
结论:
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019