Quantum Monte Carlo Study of the Protonated Water Dimer-Reference-Cited by-同舟云学术

Quantum Monte Carlo Study of the Protonated Water Dimer

Published:2014-04-10 Issue:5 Volume:10 Page:1980-1993
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dagrada Mario¹,Casula Michele¹,Saitta Antonino M.¹,Sorella Sandro²,Mauri Francesco¹

Affiliation:

1. Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie (IMPMC), Sorbonne Universités - UPMC Paris 06, UMR CNRS 7590, Muséum National d’Histoire Naturelle, IRD UMR 206, 4 Place Jussieu, 75005 Paris, France

2. International School for Advanced Studies (SISSA) Via Beirut 2,4 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct401077x

Reference88 articles.

1. Comparison of simple potential functions for simulating liquid water

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4. Structural, electronic, and bonding properties of liquid water from first principles

5. Towards an assessment of the accuracy of density functional theory for first principles simulations of water

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