BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations
Author:
Affiliation:
1. Mulliken Center for Theoretical Chemistry Institut für Physikalische und Theoretische Chemie, University of Bonn Bonn Germany
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26839
Reference72 articles.
1. The role of databases in support of computational chemistry calculations
2. Basis Set Exchange: A Community Database for Computational Sciences
3. New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
4. Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
5. Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors
Cited by 18 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. Quantification of Crystalline Phases in Hf0.5Zr0.5O2 Thin Films through Complementary Infrared Spectroscopy and Ab Initio Supercell Simulations;ACS Applied Materials & Interfaces;2024-01-12
2. Shift Current with Gaussian Basis Sets and General Prescription for Maximally Symmetric Summations in the Irreducible Brillouin Zone;Journal of Chemical Theory and Computation;2023-12-14
3. Comparing Cosine and Sine Functions for Calculating the Magnetic Shielding of 29Si Nuclei across Siliceous Zeolites;The Journal of Physical Chemistry C;2023-12-08
4. Theoretical Investigation of Lead Perovskite PbXO3 (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach;Energy & Fuels;2023-12-05
5. Multi-Binding Sites United in Covalent-Organic Frameworks (MSUCOF) for H2 Storage and Delivery at Room Temperature;Energy & Fuels;2023-11-28
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