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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 Structura...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 Structural Chemistry
Article . 1994 . Peer-reviewed
License: Springer Nature TDM
Data sources: Crossref
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Calculation of molecular and atomic volumes and surfaces

Authors: V. I. Shilnikov; V. S. Kuzmin; Yu. T. Struchkov;

Calculation of molecular and atomic volumes and surfaces

Abstract

A method for calculating the molecular volume and surface as the sum of increments of atomic volumes and surfaces is proposed. The calculation of volume and surface increments is performed in three stages: analysis of the intersection picture of interpenetrating spheres; calculation of increments by the exact formulas for atoms with the environment suitable to apply the formulas; and estimation of increments for the remaining atoms by the Monte-Carlo method. At the last stage, the atomic volume increment is estimated using the “network” of elementary spheric volumes which are cone-shaped and have a vertex in the center of the sphere. The atomic surface increment is estimated simultoneously. Volumes and surfaces of some molecules are given in Table 1.

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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!
1
Average
Average
Average
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