Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

Published:2012-10-30 Issue:1 Volume:9 Page:106-118
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sieffert Nicolas¹,Bühl Michael²,Gaigeot Marie-Pierre³⁴,Morrison Carole A.⁵

Affiliation:

1. Université Joseph Fourier Grenoble I, CNRS UMR-5250 Département de Chimie Moléculaire, 301 rue de la Chimie, 38041 Grenoble Cedex 9, France

2. EaStCHEM School of Chemistry, University of St. Andrews, North Haugh, St. Andrews, Fife KY16 9ST, United Kingdom

3. Université d’Evry val d’Essonne, LAMBE UMR8587 Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, Blvd F. Mitterrand, Bat Maupertuis, 91025 Evry, France

4. Institut Universitaire de France (IUF), 103 Blvd St Michel, 75005 Paris, France

5. EaStCHEM School of Chemistry, University of Edinburgh, King’s Buildings, West Mains Road, Edinburgh, EH9 3JJ, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300784x

Reference94 articles.

1. A review on methanol crossover in direct methanol fuel cells: challenges and achievements

2. The Structure of Liquid Methanol

3. Solvation of transition metal complexes: thermochemical approaches

4. Ion aggregation in concentrated aqueous and methanol solutions of polyoxometallates Keggin anions: the effect of counterions investigated by molecular dynamics simulations

5. Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution

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