DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
Author:
Funder
MIUR
Scuola Normale Superiore
Publisher
Elsevier BV
Subject
Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry
Reference94 articles.
1. Equilibrium Molecular Structures,2011
2. Diving for accurate structures in the ocean of molecular systems with the help of spectroscopy and quantum chemistry;Puzzarini;Acc. Chem. Res.,2018
3. Unusual internal rotation coupling in the microwave spectrum of pinacolone;Zhao;J. Mol. Spectrosc.,2015
4. Microwave study of internal rotation in para-tolualdehyde: local versus global symmetry effects at the methyl-rotor site;Saal;J. Mol. Spectrosc.,2018
5. Theory meets experiment for noncovalent complexes: the puzzling case of pnicogen interactions;Li;Angew. Chem. Int. Ed.,2018
Cited by 26 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. Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms;Journal of Molecular Modeling;2024-07-06
2. Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms;2024-05-10
3. Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers;Journal of Computational Chemistry;2024-04-29
4. Theoretical investigation of the OH-initiated atmospheric degradation mechanism of CX2CHX (X = H, F, Cl) by advanced quantum chemical and transition state theory methods;Physical Chemistry Chemical Physics;2024
5. Hunting for Complex Organic Molecules in the Interstellar Medium: The Role of Accurate Low-Cost Theoretical Geometries and Rotational Constants;The Journal of Physical Chemistry A;2023-11-30
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