Conformational behavior of gaseous glycine by a density functional approach
10.1063/1.469411
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Density functional calculations with large basis sets have been performed for nine conformers of neutral glycine. The results obtained by standard, even gradient corrected functionals are significantly different from the best post-Hartree–Fock computations and the available experimental data. Inclusion of some Hartree–Fock exchange significantly improves matters, thus providing a promising protocol for the study of noncovalent interactions in biomolecules.

Bibliography

Barone, V., Adamo, C., & Lelj, F. (1995). Conformational behavior of gaseous glycine by a density functional approach. The Journal of Chemical Physics, 102(1), 364–370.

Authors 3
  1. Vincenzo Barone (first)
  2. Carlo Adamo (additional)
  3. Francesco Lelj (additional)
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Dates
Type When
Created 23 years ago (July 26, 2002, 8:13 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 3:59 p.m.)
Indexed 11 months ago (Sept. 20, 2024, 11:33 a.m.)
Issued 30 years, 7 months ago (Jan. 1, 1995)
Published 30 years, 7 months ago (Jan. 1, 1995)
Published Print 30 years, 7 months ago (Jan. 1, 1995)
Funders 0

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@article{Barone_1995, title={Conformational behavior of gaseous glycine by a density functional approach}, volume={102}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.469411}, DOI={10.1063/1.469411}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barone, Vincenzo and Adamo, Carlo and Lelj, Francesco}, year={1995}, month=jan, pages={364–370} }