Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces
Author:
Affiliation:
1. Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States
Funder
Division of Chemistry
Army Research Office
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01241
Reference92 articles.
1. Modeling Materials
2. Quantum-Informed Multiscale M&S for Energetic Materials
3. Predictions of the Properties of Water from First Principles
4. Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface
5. Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water
Cited by 24 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. Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions;ACS Omega;2024-09-11
2. Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from Potential Analysis and Valence‐Bond Computations;Chemistry – A European Journal;2024-09-06
3. Infrared spectra of partially deuterated water dimers in the fundamental O–D stretch region;The Journal of Chemical Physics;2024-07-08
4. ABLRI: A program for calculating the long-range interaction energy between two monomers in their non-degenerate states;The Journal of Chemical Physics;2024-05-01
5. Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms;Journal of Chemical Theory and Computation;2023-11-30
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