A flexible implementation of frozen-density embedding for use in multilevel simulations
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference61 articles.
1. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPR and Mössbauer Parameters
2. Protonation of the Chromophore in the Photoactive Yellow Protein
3. Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study
4. Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
5. The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−
Cited by 149 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–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation;Journal of Chemical Theory and Computation;2024-06-25
2. Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene;Journal of Physics: Condensed Matter;2024-06-21
3. Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model;Journal of Chemical Theory and Computation;2024-06-17
4. Interoperable workflows by exchanging grid-based data between quantum-chemical program packages;The Journal of Chemical Physics;2024-04-28
5. High Electronic Coupling between Cu Complexes and Oxidized Dyes Confirmed by Measurements of Driving Force Dependent Regeneration Kinetics in Minimal Electrolyte System;Journal of the American Chemical Society;2024-04-26
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