A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical–molecular-mechanical calculations
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.2064907
Reference44 articles.
1. Computational enzymology
2. Large-Scale Electronic Structure Calculations Using Linear Scaling Methods
3. A Chemist's Guide to Density Functional Theory
4. A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
5. Influence of the Heme Pocket Conformation on the Structure and Vibrations of the Fe-CO Bond in Myoglobin: A QM/MM Density Functional Study
Cited by 49 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. PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics;The Journal of Chemical Physics;2024-07-15
2. Molecules in Environments: Toward Systematic Quantum Embedding of Electrons and Drude Oscillators;Physical Review Letters;2023-11-30
3. Absorption and fluorescence spectra of new pyrrolo[3,4‐b]quinolizines in condensed phases: A joint experimental and computational study;Journal of Heterocyclic Chemistry;2023-07-26
4. Learning to Model G-Quadruplexes: Current Methods and Perspectives;Annual Review of Biophysics;2021-05-06
5. Electrochemical Impedance Spectroscopy, Atomistic Simulation, and Quantum Chemistry Simulation of the Mechanism of Five Inhibitors to Prevent Acidizing Corrosion of N80 Steel in 15% (wt) HCl Solution;CORROSION;2019-07
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