Method Calibration or Data Fitting?
Author:
Affiliation:
1. Department of Chemistry, Aarhus University, DK-8000 Aarhus, Denmark
Funder
Det Frie Forskningsr?d
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00477
Reference70 articles.
1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
2. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
3. Beyond optical rotation: what's left is not always right in total synthesis
4. Determination of the absolute configuration of two estrogenic nonylphenols in solution by chiroptical methods
5. The Absolute Configuration of Dibromopalau'amine
Cited by 28 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. On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure;The Journal of Chemical Physics;2024-02-27
2. Intermediate-catalyzed mechanism for the bromination of alkenes;Computational and Theoretical Chemistry;2023-10
3. Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides;The Journal of Physical Chemistry A;2023-03-23
4. DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking;Molecules;2023-03-07
5. Slater transition methods for core-level electron binding energies;The Journal of Chemical Physics;2023-03-06
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