Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H2O)7 Cluster by ab Initio Rare Event Simulations
Author:
Affiliation:
1. School of Physics, Room 302 UCD-EMSC, University College Dublin, Belfield, Dublin 4, Dublin, Ireland
2. CINECA, Via dei Tizii 6, 00185 Roma, Italy
3. Dipartimento di Fisica and CNISM, Università La Sapienza, P. le A. Moro 5, 00185 Rome, Italy
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp406982h
Reference78 articles.
1. Perspective: Water cluster mediated atmospheric chemistry
2. Assigning Protonation Patterns in Water Networks in Bacteriorhodopsin Based on Computed IR Spectra
3. Functional waters in intraprotein proton transfer monitored by FTIR difference spectroscopy
4. Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
5. Autoionization in Liquid Water
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