Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water

Published:2012-08-30 Issue:36 Volume:116 Page:8965-8971
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ghosh Manik Kumer¹,Lee Jooyong²,Choi Cheol Ho¹,Cho Minhaeng²³

Affiliation:

1. Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Taegu 702-701, South Korea

2. Department of Chemistry, Korea University, Seoul 136-713, Korea

3. Multidimensional Spectroscopy Laboratory, Korea Basic Science Institute, Seoul 136-713, Korea

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp306807v

Reference48 articles.

1. Potentials of Mean Force between Ionizable Amino Acid Side Chains in Water

2. Unified Approach for Molecular Dynamics and Density-Functional Theory

3. Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

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

5. A molecular-orbital derived polarization potential for liquid water

Cited by 19 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 solvation dynamics of CO2 by quantum mechanical molecular dynamics;Chemical Physics Letters;2023-12

2. Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method;Journal of Chemical Theory and Computation;2023-02-08

3. Identifying the acidic or basic behavior of surface water: a QM/MM-MD study;Physical Chemistry Chemical Physics;2023

4. Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations;Advanced Theory and Simulations;2021-11-20

5. Quantitative Analysis of Infrared Spectra of Binary Alcohol + Cyclohexane Solutions with Quantum Chemical Calculations;The Journal of Physical Chemistry A;2020-03-17

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