Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
Author:
Affiliation:
1. Department of Chemistry, Norwegian University of Science and Technology, Trondheim 7491, Norway
2. Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126, Italy
Funder
Norges Forskningsr?d
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00574
Reference92 articles.
1. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
2. A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
3. Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
4. How to Model Solvation of Peptides? Insights from a Quantum-mechanical and Molecular Dynamics Study of N-Methylacetamide. 1. Geometries, Infrared, and Ultraviolet Spectra in Water
5. Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models
Cited by 38 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. Time-dependent Kohn−Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model;The Journal of Chemical Physics;2024-06-03
2. Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling;The Journal of Physical Chemistry B;2024-05-11
3. Tensorial Properties via the Neuroevolution Potential Framework: Fast Simulation of Infrared and Raman Spectra;Journal of Chemical Theory and Computation;2024-04-04
4. Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint;Journal of Molecular Liquids;2024-04
5. Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution;The Journal of Physical Chemistry B;2024-02-28
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