IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
High-Resolution Mass Spectrometry (HRMS)
The Quantum-Mechanical Model of an Atom
Generalized Hooke's Law
Hess's Law
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Jonas Vester1, Jógvan Magnus Haugaard Olsen1,2
1DTU Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
部分赫森振动分析 (PHVA) 对QM/MM系统是准确的,但伪转移和伪旋转模式需要小心删除,以避免影响其他振动模式.
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主要方法:
主要成果:
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
结论: