First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

Published:2018-05-16 Issue:11 Volume:9 Page:3068-3073
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Gaiduk Alex P.¹²^ORCID,Gustafson Jeffrey³,Gygi François⁴,Galli Giulia¹²³

Affiliation:

1. Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States

2. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States

3. Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States

4. Department of Computer Science, University of California, Davis, California 95616, United States

Funder

Natural Sciences and Engineering Research Council of Canada

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.8b01017

Reference65 articles.

1. Perspective: How good is DFT for water?

2. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

3. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

4. Ab initio theory and modeling of water

5. Strongly Constrained and Appropriately Normed Semilocal Density Functional

Cited by 83 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. Thermodynamic property derivatives of the electronic and static dielectric constants: A simple Grüneisen parameter approach;Journal of Applied Physics;2024-08-22

2. BSE@GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence;The Journal of Physical Chemistry A;2024-07-16

3. Self-Trapped Excitons in Metal-Halide Perovskites Investigated by Time-Dependent Density Functional Theory;The Journal of Physical Chemistry Letters;2024-03-15

4. Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory;Journal of Chemical Theory and Computation;2023-12-01

5. Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning;Journal of Chemical Theory and Computation;2023-11-29

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