Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
Author:
Funder
Ministero dell’Istruzione, dell’Università e della Ricerca
Scuola Normale Superiore
Publisher
Frontiers Media SA
Subject
General Chemistry
Reference93 articles.
1. “Higher-order effects in the vibration-rotation spectra of semirigid molecules,”;Aliev,1985
2. The millimeter-wave spectra of 1-chloro-1-fluoroethylene and cis-1-chloro-2-fluoroethylene;Alonso;J. Mol. Spectrosc.,1993
3. The role of state-of-the-art quantum-chemical calculations in astrochemistry: formation route and spectroscopy of ethanimine as a paradigmatic case;Baiano;Molecules,2020
4. Simulation of vibronic spectra of flexible systems: hybrid DVR-harmonic approaches;Baiardi;J. Chem. Theory Comput.,2017
5. Anharmonic vibrational properties by a fully automated second-order perturbative approach;Barone;J. Chem. Phys.,2005
Cited by 59 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. Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case;Frontiers in Chemistry;2024-09-03
2. After 50 Years of Vibrational Circular Dichroism Spectroscopy: Challenges and Opportunities of Increasingly Accurate and Complex Experiments and Computations;The Journal of Physical Chemistry Letters;2024-08-21
3. Molecular Interactions of β‐Lactamase Enzyme KPC2 and Carbapenem Antibiotics: Computational Chemistry and Artificial Intelligence Analysis;ChemistrySelect;2024-07-12
4. Carbamic acid and its dimer: A computational study;Journal of Computational Chemistry;2024-07-06
5. Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms;Journal of Molecular Modeling;2024-07-06
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