The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule-Reference-Cited by-同舟云学术

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Published:2013-03-01 Issue:10 Volume:117 Page:2269-2277
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Fogueri Uma R.¹,Kozuch Sebastian²¹,Karton Amir³,Martin Jan M.L.²¹

Affiliation:

1. Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76201, United States

2. Department of Organic Chemistry, Weizmann Institute of Science, 76100 Rechovot, Israel

3. School of Chemistry and Biochemistry, University of Western Australia, Crawley, WA 6009, Perth, Australia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp312644t

Reference96 articles.

1. An ab-initio study of the relative stability of the ggg and the gtg conformer in hexane

2. Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n = 4−8)

3. Evaluation of strain in hydrocarbons. The strain in adamantane and its origin

4. Jacob’s ladder of density functional approximations for the exchange-correlation energy

5. Density functional theory with London dispersion corrections

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