Project ID: plumID:20.008
Name: Simulating solvation and acidity in complex mixtures with first-principles accuracy. The case of CH3SO3H and H2O2 in phenol
Keywords: proton trasfer, metadynamics
PLUMED version: 2.5.1
Contributor: Kevin Rossi
Submitted on: 09 Apr 2020
Last revised: 07 Sep 2020
Publication: K. Rossi, V. Jurásková, R. Wischert, L. Garel, C. Corminbœuf, M. Ceriotti, Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol. Journal of Chemical Theory and Computation. 16, 5139–5149 (2020)
PLUMED input files
Last tested: 24 Mar 2023, 17:33:57
Project description and instructions
Example PLUMED input file (plumed.dat) and init.xyz configuration to perform proton transfer sampling and probe the acidity of CH3SO3H in phenol.
[v1] 09 Apr 2020: original submission
[v2] 07 Sep 2020: updated doi
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