Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

Published:2012-10-11 Issue:11 Volume:8 Page:4270-4278
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lipparini Filippo¹,Cappelli Chiara¹²,Scalmani Giovanni³,De Mitri Nicola¹,Barone Vincenzo¹

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy

2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy

3. Gaussian, Inc., 340 Quinnipiac Street Building 40, Wallingford, Connecticut 06492, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300635c

Reference83 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations

3. QM/MMpol: A Consistent Model for Solute/Solvent Polarization. Application to the Aqueous Solvation and Spectroscopy of Formaldehyde, Acetaldehyde, and Acetone

4. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

5. Hybrid ab Initio QM/MM Simulation of N-Methylacetamide in Aqueous Solution

Cited by 70 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. The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics;The Journal of Chemical Physics;2024-04-01

2. Molecular Dynamics Simulations and Vibrational Spectroscopy;Comprehensive Computational Chemistry;2024

3. Continuum vs. atomistic approaches to computational spectroscopy of solvated systems;Chemical Communications;2023

4. Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach;Journal of Chemical Theory and Computation;2022-02-20

5. Hybrid QM/classical models: Methodological advances and new applications;Chemical Physics Reviews;2021-12

同舟云学术

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