Toward Accurate Theoretical Vibrational Spectra: A Case Study for Maleimide
Author:
Affiliation:
1. Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark
2. Institute of Physical Chemistry, Kiel University, Max-Eyth-Straße 1, D-24118 Kiel, Germany
Funder
Det Frie Forskningsr?d
Deutsche Forschungsgemeinschaft
Danish e-Infrastructure Cooperation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b11915
Reference85 articles.
1. Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface
2. Vibrational treatment of the formic acid double minimum case in valence coordinates
3. An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules
4. Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations
5. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations
Cited by 8 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. Vibrational embedding theory;The Journal of Chemical Physics;2023-09-12
2. Accelerating Anharmonic Spectroscopy Simulations via Local-Mode, Multilevel Methods;Journal of Chemical Theory and Computation;2023-08-09
3. Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules;The Journal of Chemical Physics;2023-07-10
4. Non long‐range corrected density functionals incorrectly describe the intensity of the CH stretching band in polycyclic aromatic hydrocarbons;Journal of Computational Chemistry;2021-03-24
5. A Gaussian process regression adaptive density guided approach for potential energy surface construction;The Journal of Chemical Physics;2020-08-14
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