About: Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Geometry optimization (MP2/VDZ) and standard Kohn-Sham density functional theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualise the electron density and molecular orbitals for propane and its fragments. The system used here is MOLPRO. Electron density and molecular orbitals have been visualized using Visual molecular dynamics (VMD) program. The calculated value of geometry optimization for propane were -3218.0469 eV using second-order (MP2) Moller-Plesset perturbation theory (MP2) as a calculation method and valence double zeta as a basis set. Results of density functional theory calculations for propane were -3209.94, -3209.94, -3239, and -3239.16 eV using methods [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ], respectively. Geometry optimization (MP2/VDZ) and standard Kohn-Sham density functional theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualise the electron density and molecular orbitals for propane and its fragments. The system used here is MOLPRO. Electron density and molecular orbitals have been visualized using Visual molecular dynamics (VMD) program. The calculated value of geometry optimization for propane were -3218.0469 eV using second-order (MP2) Moller-Plesset perturbation theory (MP2) as a calculation method and valence double zeta as a basis set. Results of density functional theory calculations for propane were -3209.94, -3209.94, -3239, and -3239.16 eV using methods [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ], respectively. (en)
Title	Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation (en)
skos:prefLabel	Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation (en)
skos:notation	RIV/00216305:26310/12:PU99401!RIV15-MSM-26310___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Žídek, Jan Krčma, František Al Mahmoud Alsheikh, Amer
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoké učení technické v Brně / Fakulta chemická
http://linked.open...dnocenehoVysledku	130212
http://linked.open...ai/riv/idVysledku	RIV/00216305:26310/12:PU99401
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio, propane structure, DFT (en)
http://linked.open.../riv/klicoveSlovo	propane structure DFT Ab initio
http://linked.open...odStatuVydavatele	ID - Indonéská republika
http://linked.open...ontrolniKodProRIV	[5ECF498AE4E4]
http://linked.open...i/riv/nazevZdroje	An international Journal of Science, Engineering and Technology World Academy of Science Engineering and Technology
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	6
http://linked.open...iv/tvurceVysledku	Al Mahmoud Alsheikh, Amer Krčma, František Žídek, Jan
issn	2010-376X
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	26310

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