A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference35 articles.
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1. Studies of (CH3OH)(n)(n=3-12) and [Na(CH3OH)(n)](+)(n=3-6) via ab initio and ABEEM sigma pi/MM;CHEM J CHINESE U;2016
2. The structure of water–methanol mixtures under an electric field: Ab initio molecular dynamics simulations;Chemical Physics Letters;2015-08
3. Quantum Chemical Investigations on Molecular Clusters;Chemical Reviews;2014-10-24
4. Solvation structure and dynamics of Li+ ion in liquid water, methanol and ethanol: A comparison study;Chemical Physics;2014-03
5. Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations;Journal of Chemical Theory and Computation;2012-10-30
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