Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.ORCID iD: 0000-0003-2673-075X
Show others and affiliations
2010 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 16, no 11, 1679-1691 p.Article in journal (Refereed) Published
Abstract [en]

We describe a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electrostatic potentials, and local ionization energies of a group of 11 molecules.

Place, publisher, year, edition, pages
2010. Vol. 16, no 11, 1679-1691 p.
Keyword [en]
Generation and analysis of molecular surfaces, Electrostatic potential, Average local ionization energy, Volume, Surface area
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-29209DOI: 10.1007/s00894-010-0692-xISI: 000282515400003Scopus ID: 2-s2.0-77957863625OAI: oai:DiVA.org:kth-29209DiVA: diva2:393619
Note
QC 20110131Available from: 2011-01-31 Created: 2011-01-27 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Brinck, Tore

Search in DiVA

By author/editor
Brinck, Tore
By organisation
Physical Chemistry
In the same journal
Journal of Molecular Modeling
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 69 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf