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- Ab_initio_multiple_spawning abstract "The ab initio multiple spawning, or AIMS, method is a time-dependent formulation of quantum chemistry.In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states.The AIMS method makes it possible to describe photochemistry from first principles molecular dynamics, with no empirical parameters. The method has been applied to two molecules of interest in organic photochemistry - ethylene and cyclobutene.The photodynamics of ethylene involves both covalent and ionic electronic excited states and the return to the ground state proceeds through a pyramidalized geometry. For the photoinduced ring opening of cyclobutene, is it shown that the disrotatory motion predicted by the Woodward–Hoffmann rules is established within the first 50 fs after optical excitation.The method was developed by chemistry professor Todd Martinez.".
- Ab_initio_multiple_spawning wikiPageExternalLink jp994174i.
- Ab_initio_multiple_spawning wikiPageExternalLink 1.476142.
- Ab_initio_multiple_spawning wikiPageID "6786507".
- Ab_initio_multiple_spawning wikiPageLength "1887".
- Ab_initio_multiple_spawning wikiPageOutDegree "15".
- Ab_initio_multiple_spawning wikiPageRevisionID "599272787".
- Ab_initio_multiple_spawning wikiPageWikiLink Category:Quantum_chemistry.
- Ab_initio_multiple_spawning wikiPageWikiLink Category:Theoretical_chemistry.
- Ab_initio_multiple_spawning wikiPageWikiLink Covalent_bond.
- Ab_initio_multiple_spawning wikiPageWikiLink Cyclobutene.
- Ab_initio_multiple_spawning wikiPageWikiLink Ethylene.
- Ab_initio_multiple_spawning wikiPageWikiLink Formulation.
- Ab_initio_multiple_spawning wikiPageWikiLink Ion.
- Ab_initio_multiple_spawning wikiPageWikiLink Photochemistry.
- Ab_initio_multiple_spawning wikiPageWikiLink Quantum_chemistry.
- Ab_initio_multiple_spawning wikiPageWikiLink Quantum_mechanics.
- Ab_initio_multiple_spawning wikiPageWikiLink Simultaneity.
- Ab_initio_multiple_spawning wikiPageWikiLink Todd_Martinez.
- Ab_initio_multiple_spawning wikiPageWikiLink Vibronic_coupling.
- Ab_initio_multiple_spawning wikiPageWikiLink Woodward–Hoffmann_rules.
- Ab_initio_multiple_spawning wikiPageWikiLinkText "Ab initio multiple spawning".
- Ab_initio_multiple_spawning wikiPageWikiLinkText "ab initio multiple spawning".
- Ab_initio_multiple_spawning wikiPageUsesTemplate Template:Physical-chemistry-stub.
- Ab_initio_multiple_spawning wikiPageUsesTemplate Template:Theoretical-chem-stub.
- Ab_initio_multiple_spawning subject Category:Quantum_chemistry.
- Ab_initio_multiple_spawning subject Category:Theoretical_chemistry.
- Ab_initio_multiple_spawning hypernym Formulation.
- Ab_initio_multiple_spawning type Drug.
- Ab_initio_multiple_spawning type Mechanic.
- Ab_initio_multiple_spawning comment "The ab initio multiple spawning, or AIMS, method is a time-dependent formulation of quantum chemistry.In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states.The AIMS method makes it possible to describe photochemistry from first principles molecular dynamics, with no empirical parameters.".
- Ab_initio_multiple_spawning label "Ab initio multiple spawning".
- Ab_initio_multiple_spawning sameAs Q4663095.
- Ab_initio_multiple_spawning sameAs m.0gnvj3.
- Ab_initio_multiple_spawning sameAs Q4663095.
- Ab_initio_multiple_spawning wasDerivedFrom Ab_initio_multiple_spawning?oldid=599272787.
- Ab_initio_multiple_spawning isPrimaryTopicOf Ab_initio_multiple_spawning.