uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Comparative study of DFT methods applied to small titanium oxygen compounds
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1996 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 59, no 6, 427-443 p.Article in journal (Other scientific) Published
Abstract [en]

The performance of a number of different local and nonlocal density functional theory (DFT) methods has been investigated for some small titanium-oxygen systems. Equilibrium geometries, ionization potentials, dipole moments, atomization energies, and harm

Place, publisher, year, edition, pages
1996. Vol. 59, no 6, 427-443 p.
Keyword [en]
DENSITY FUNCTIONAL CALCULATIONS; LOW-LYING STATES; EXCHANGE-ENERGY; BOND-ENERGIES; HARTREE-FOCK; BASIS-SETS; CLUSTERS; APPROXIMATION; GAS; TIO
Identifiers
URN: urn:nbn:se:uu:diva-41815OAI: oai:DiVA.org:uu-41815DiVA: diva2:69716
Note
Bergstrom R, UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN. UNIV STOCKHOLM, DEPT PHYS, S-11385 STOCKHOLM, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

Open Access in DiVA

No full text

By organisation
Department of Quantum Chemistry

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 755 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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