Assessment of DFT functionals with NMR chemical shifts
Author:
Publisher
American Physical Society (APS)
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.87.195130/fulltext
Reference55 articles.
1. Magnetic properties in terms of localized quantities. 5. Carbocations
2. Superposition model for isotropic chemical shift in ionic fluorides: from basic metal fluorides to transition metal fluoride glasses
3. Correlation between 19F Environment and Isotropic Chemical Shift in Barium and Calcium Fluoroaluminates
4. Structural investigations of β-CaAlF5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations
Cited by 72 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. Crystalline phase transition in as-synthesized pure silica zeolite RTH containing tetra-alkyl phosphonium as organic structure directing agent;Journal of Materials Chemistry A;2024
2. Investigation of NMR shielding, EFG and structural relaxation of all-inorganic Pb-based Ruddlesden Popper halide perovskites;Applied Physics A;2023-12
3. Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling;The Journal of Chemical Physics;2023-11-08
4. On the Efficiency of the Density Functional Theory (DFT)-Based Computational Protocol for 1H and 13C Nuclear Magnetic Resonance (NMR) Chemical Shifts of Natural Products: Studying the Accuracy of the pecS-n (n = 1, 2) Basis Sets;International Journal of Molecular Sciences;2023-09-27
5. Adsorption and Photocatalytic Degradation of Methylene Blue on TiO2 Thin Films Impregnated with Anderson-Evans Al-Polyoxometalates: Experimental and DFT Study;ACS Omega;2023-07-20
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