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- DMol3 abstract "DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materialsfrom first principles. DMol3 can either use gas phase boundary conditions or 3d periodic boundary conditions for solids or simulations of lower-dimensional periodicity. It has also pioneered the use of the conductor-like screening model COSMO Solvation Model for quantum simulations of solvated molecules and recently of wetted surfaces. DMol3 permits geometry optimisation and saddle point search with and without geometry constraints, as well as calculation of a variety of derived properties of the electronic configuration. DMol3 development started in the early eighties with B. Delley then associated with A.J.Freeman and D.E.Ellis at Northwestern University. In 1989 DMol3 appeared as DMol, the first commercial density functional package for industrial use by Biosym Technologies now Accelrys. Delley's 1990 publication was cited more than 3000 times.".
- DMol3 wikiPageExternalLink dmol3.pdf.
- DMol3 wikiPageExternalLink dmol3-references.
- DMol3 wikiPageExternalLink dmol3.html.
- DMol3 wikiPageID "40378214".
- DMol3 wikiPageLength "3001".
- DMol3 wikiPageOutDegree "10".
- DMol3 wikiPageRevisionID "604223867".
- DMol3 wikiPageWikiLink Accelrys.
- DMol3 wikiPageWikiLink Basis_set_(chemistry).
- DMol3 wikiPageWikiLink COSMO_Solvation_Model.
- DMol3 wikiPageWikiLink Category:Computational_chemistry_software.
- DMol3 wikiPageWikiLink Category:Density_functional_theory.
- DMol3 wikiPageWikiLink Category:Physics_software.
- DMol3 wikiPageWikiLink Density_functional_theory.
- DMol3 wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- DMol3 wikiPageWikiLink Northwestern_University.
- DMol3 wikiPageWikiLink Quantum_chemistry_computer_programs.
- DMol3 wikiPageWikiLink Software.
- DMol3 wikiPageWikiLinkText "DMol3".
- DMol3 hasPhotoCollection DMol3.
- DMol3 wikiPageUsesTemplate Template:Reflist.
- DMol3 subject Category:Computational_chemistry_software.
- DMol3 subject Category:Density_functional_theory.
- DMol3 subject Category:Physics_software.
- DMol3 hypernym Package.
- DMol3 type Software.
- DMol3 comment "DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materialsfrom first principles. DMol3 can either use gas phase boundary conditions or 3d periodic boundary conditions for solids or simulations of lower-dimensional periodicity.".
- DMol3 label "DMol3".
- DMol3 sameAs m.0wyt8yk.
- DMol3 sameAs Q17009371.
- DMol3 sameAs Q17009371.
- DMol3 wasDerivedFrom DMol3?oldid=604223867.
- DMol3 isPrimaryTopicOf DMol3.