The quest for the best nonpolarizable water model from the adaptive force matching method
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21634/fullpdf
Reference33 articles.
1. Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation
2. Unified Approach for Molecular Dynamics and Density-Functional Theory
3. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
4. Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method
5. Are many-body electronic polarization effects important in liquid water?
Cited by 55 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. Simulation of Linear and Cyclic Alkanes with Second-Order Møller–Plesset Perturbation Theory through Adaptive Force Matching;Journal of Chemical Theory and Computation;2024-06-07
2. Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits;The Journal of Physical Chemistry B;2024-03-27
3. Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in Water;The Journal of Physical Chemistry B;2023-02-27
4. Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches;Journal of Computer-Aided Molecular Design;2022-04
5. A comparison of three DFT exchange–correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine;The Journal of Chemical Physics;2021-09-07
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