Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer-Reference-Cited by-同舟云学术

Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

Published:2018-03 Issue: Volume:696 Page:42-47
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Li Jiahui,Xu Tianlv,Ping Yang,van Mourik Tanja,Früchtl Herbert,Kirk Steven R.,Jenkins Samantha^ORCID

Funder

National Natural Science Foundation of China

One Hundred Talents Foundation of Hunan Province and the aid program for the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference39 articles.

1. Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers;Holroyd;Chem. Phys. Lett.,2007

2. Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE;Shields;J. Phys. Chem. A,2007

3. Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations;van Mourik;J. Phys. Chem. A,2006

4. The structure of the gas-phase tyrosine–glycine dipeptide;Toroz;Mol. Phys.,2006

5. Rabia Hameed, Afsar Khan, Tanja van Mourik, Mol. Phys. (2017) (in press). http://dx.doi.org/10.1080/00268976.2017.1418029.

Cited by 1 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 vector-based representation of the chemical bond for the substituted torsion of biphenyl;Chemical Physics Letters;2018-06