Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water
Author:
Affiliation:
1. Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark
2. Department of Chemistry, University of Århus, Langelandsgade 140, DK-8000 Århus C, Denmark
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp022171r
Reference72 articles.
1. A simple model of solvation within the molecular orbital theory
2. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
3. A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers
4. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
5. QM/MMpol: A Consistent Model for Solute/Solvent Polarization. Application to the Aqueous Solvation and Spectroscopy of Formaldehyde, Acetaldehyde, and Acetone
Cited by 69 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. Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances;Magnetochemistry;2022-05-05
2. Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC;Journal of Chemical Theory and Computation;2021-12-14
3. Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution;The Journal of Chemical Physics;2020-05-21
4. Modeling magnetic circular dichroism within the polarizable embedding approach;Theoretical Chemistry Accounts;2018-03-07
5. Polarizable Density Embedding Coupled Cluster Method;Journal of Chemical Theory and Computation;2018-02-14
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