Time-Dependent Properties of Liquid Water: A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Time-Dependent Properties of Liquid Water: A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations

Published:2006-07-27 Issue:5 Volume:2 Page:1274-1281
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kuo I-Feng W.¹,Mundy Christopher J.¹,McGrath Matthew J.¹,Siepmann J. Ilja¹

Affiliation:

1. Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, and Departments of Chemistry and of Chemical Engineering and Material Science, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct6001913

Reference42 articles.

1. Structure of water; A Monte Carlo calculation

2. Unified Approach for Molecular Dynamics and Density-Functional Theory

3. ‘‘Ab initio’’ liquid water

Cited by 70 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. Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations;The Journal of Physical Chemistry A;2022-07-28

2. 2D IR spectra of the intrinsic vibrational probes of ionic liquid from dispersion corrected DFT-MD simulations;Journal of Molecular Liquids;2022-02

3. Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals;The Journal of Physical Chemistry B;2021-06-18

4. Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations;The Journal of Physical Chemistry B;2020-11-16

5. Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction;Physical Chemistry Chemical Physics;2020