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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Molecular...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Molecular Structure THEOCHEM
Article . 2005 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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Ab initio studies of gas phase asparagine conformers

Authors: Mingliang Chen; Zhijian Huang; Zijing Lin;

Ab initio studies of gas phase asparagine conformers

Abstract

Systematic and extensive conformational search of the gas phase asparagine has been performed for the first time. A total of 972 unique trial structures were generated by allowing for all combinations of internal single-bond rotamers. All the trial structures were optimized at the B3LYP/6-311G* level of the theory and then subjected to further optimization at the B3LYP/6-311++G** level and a total of 62 conformers were found. Single-point energies were also calculated at the MP2/6-311++G** level of theory. The relative energies, rotational constants, dipole moments, zero-point vibrational energies and some harmonic frequencies are listed for the conformers. The conformational distributions of the gas phase asparagine at various temperatures were calculated.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
30
Average
Top 10%
Average
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