Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment
Author:
Affiliation:
1. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct3005547
Reference61 articles.
1. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
2. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics
3. Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
4. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
5. Rates of convergence of the partial‐wave expansions of atomic correlation energies
Cited by 84 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. A General Nucleation Model for Semiconductor Nanocrystals;Journal of the American Chemical Society;2024-07-25
2. Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes;The Journal of Physical Chemistry A;2024-06-07
3. Low-temperature formation of pyridine and (iso)quinoline via neutral–neutral reactions;Nature Astronomy;2024-05-13
4. Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method;Journal of Chemical Theory and Computation;2024-05-09
5. Structural and thermochemical investigation of 1,3-bis(λ4-boraneyl)-1λ4,3λ4-imidazolidine adduct for chemical hydrogen storage;Physical Chemistry Chemical Physics;2024
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