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
Category: chemistry
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

File Compatible with
plumed.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:28:31

Project description and instructions
Example PLUMED input file (plumed.dat) and configuration to perform proton transfer sampling and probe the acidity of CH3SO3H in phenol.

Submission history
[v1] 09 Apr 2020: original submission
[v2] 07 Sep 2020: updated doi

Click on the image below and get the code to add the badge to your website!