Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics-Reference-Cited by-同舟云学术

Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics

Published:2017-05-09 Issue:6 Volume:13 Page:2400-2417
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mouhat Félix¹^ORCID,Sorella Sandro²³,Vuilleumier Rodolphe⁴⁵,Saitta Antonino Marco¹,Casula Michele¹

Affiliation:

1. IMPMC, Sorbonne Universités, Université Pierre et Marie Curie Paris 06, CNRS UMR 7590, IRD UMR 206, MNHN, 4 place Jussieu, 75252 Paris, France

2. International School for Advanced Studies (SISSA), Via Bonomea 26, 34136 Trieste, Italy

3. INFM Democritos National Simulation Center, 34151 Trieste, Italy

4. PASTEUR, Département de chimie, École normale supérieure, UPMC Univ Paris 06, CNRS, PSL Research University, 75005 Paris, France

5. Sorbonne Universités, UPMC Univ Paris 06, École normale supérieure, CNRS, Processus d’activation sélective par transfert d’énergie uni-électronique ou radiatif (PASTEUR), 75005 Paris, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00017

Reference111 articles.

1. Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES

2. Sequential Proton Transfer Through Water Bridges in Acid-Base Reactions

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4. On the recombination of hydronium and hydroxide ions in water

5. Proton transfer and the mobilities of the H+ and OH− ions from studies of a dissociating model for water

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