Analyzing the errors of DFT approximations for compressed water systems-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Analyzing the errors of DFT approximations for compressed water systems

Published:2014-07-07 Issue:1 Volume:141 Page:014104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Alfè D.¹²³⁴,Bartók A. P.⁵,Csányi G.⁵,Gillan M. J.²³⁴

Affiliation:

1. Department of Earth Sciences, UCL, London WC1E 6BT, United Kingdom

2. London Centre for Nanotechnology, UCL, London WC1H 0AH, United Kingdom

3. Thomas Young Centre, UCL, London WC1H 0AH, United Kingdom

4. Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom

5. Department of Engineering, University of Cambridge, Cambridge CB2 1PZ, United Kingdom

Funder

Leverhulme Trust

Office of Science (SC)

Isaac Newton Trust

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4885440

Reference111 articles.

1. ‘‘Ab initio’’ liquid water

2. Ab initiostudies on the structural and dynamical properties of ice

3. Characterizing the Potential Energy Surface of the Water Dimer with DFT: Failures of Some Popular Functionals for Hydrogen Bonding

4. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

5. Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

Cited by 15 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. Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory;Molecules;2023-04-30

2. Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature;Journal of Chemical Theory and Computation;2022-03-09

3. Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions;Journal of Chemical Theory and Computation;2018-11-26

4. Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions;Journal of Chemical Theory and Computation;2016-12-22

5. Equations of state for aqueous solutions under mantle conditions;Science China Earth Sciences;2016-05-03

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3