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Advanced models for water simulations

Published:2017-11-23 Issue:1 Volume:8 Page:
ISSN:1759-0876
Container-title:WIREs Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Demerdash Omar¹²,Wang Lee‐Ping³,Head‐Gordon Teresa¹²⁴⁵

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry University of California Berkeley CA USA

2. Department of Chemistry University of California Berkeley CA USA

3. Department of Chemistry University of California, Davis Davis CA USA

4. Department of Bioengineering University of California Berkeley CA USA

5. Department of Chemical and Biomolecular Engineering University of California Berkeley CA USA

Funder

National Science Foundation

American Chemical Society Petroleum Research Fund

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1355

Reference162 articles.

1. Autoionization in Liquid Water

2. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

3. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

4. The computer simulation of proton transport in water

5. Quantum effects in liquid water from an ab initio-based polarizable force field

Cited by 45 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond;The Journal of Physical Chemistry Letters;2024-06-20

2. On the brink of self-hydration: the water heptadecamer;Physical Chemistry Chemical Physics;2024

3. A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals;The Journal of Physical Chemistry Letters;2023-06-07

4. Hydrogen bonded configurations in liquid water and their correlations with local tetrahedral structures;Molecular Physics;2023-04-19

5. Accurate Host–Guest Binding Free Energies Using the AMOEBA Polarizable Force Field;Journal of Chemical Information and Modeling;2023-04-19

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