Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents

2012
book section
article
cris.lastimport.wos2024-04-10T02:45:32Z
dc.abstract.enAb initio Molecular Dynamics simulations of a ketocyanine dye in explicit solvents have been performed on a GP GPU Nvidia accelerators. The effects of single, double or dynamic precision used in calculations has been discussed. Accumulated Molecular Dynamics trajectories have been analyzed with the focus on orbital energies relevant for absorption spectra.pl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorEilmes, Andrzej - 127871 pl
dc.contributor.editorBubak, Marianpl
dc.contributor.editorSzczepaniec, Tomaszpl
dc.contributor.editorWiatr, Kazimierzpl
dc.date.accessioned2015-09-04T10:48:01Z
dc.date.available2015-09-04T10:48:01Z
dc.date.issued2012pl
dc.description.physical276-284pl
dc.description.publication0,59pl
dc.description.seriesLecture Notes in Computer Science
dc.description.seriesnumber7136
dc.identifier.doi10.1007/978-3-642-28267-6pl
dc.identifier.eisbn978-3-642-28267-6pl
dc.identifier.isbn978-3-642-28266-9pl
dc.identifier.serieseissn1611-3349
dc.identifier.seriesissn0302-9743
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/15345
dc.languageengpl
dc.language.containerengpl
dc.pubinfoBerlin-Heidberg : Springer-Verlagpl
dc.rights.licencebez licencji
dc.subject.enab initio molecular dynamicspl
dc.subject.enketocyanine dyespl
dc.subject.enGP GPU computationspl
dc.subject.enexplicit solvent modeling.pl
dc.subtypeArticlepl
dc.titleAb initio molecular dynamics simulations of ketocyanine dyes in organic solventspl
dc.title.containerBuilding a national distributed e-infrastructure - PL-Grid : scientific and technical achievementspl
dc.typeBookSectionpl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-10T02:45:32Z
dc.abstract.enpl
Ab initio Molecular Dynamics simulations of a ketocyanine dye in explicit solvents have been performed on a GP GPU Nvidia accelerators. The effects of single, double or dynamic precision used in calculations has been discussed. Accumulated Molecular Dynamics trajectories have been analyzed with the focus on orbital energies relevant for absorption spectra.
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.contributor.authorpl
Eilmes, Andrzej - 127871
dc.contributor.editorpl
Bubak, Marian
dc.contributor.editorpl
Szczepaniec, Tomasz
dc.contributor.editorpl
Wiatr, Kazimierz
dc.date.accessioned
2015-09-04T10:48:01Z
dc.date.available
2015-09-04T10:48:01Z
dc.date.issuedpl
2012
dc.description.physicalpl
276-284
dc.description.publicationpl
0,59
dc.description.series
Lecture Notes in Computer Science
dc.description.seriesnumber
7136
dc.identifier.doipl
10.1007/978-3-642-28267-6
dc.identifier.eisbnpl
978-3-642-28267-6
dc.identifier.isbnpl
978-3-642-28266-9
dc.identifier.serieseissn
1611-3349
dc.identifier.seriesissn
0302-9743
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/15345
dc.languagepl
eng
dc.language.containerpl
eng
dc.pubinfopl
Berlin-Heidberg : Springer-Verlag
dc.rights.licence
bez licencji
dc.subject.enpl
ab initio molecular dynamics
dc.subject.enpl
ketocyanine dyes
dc.subject.enpl
GP GPU computations
dc.subject.enpl
explicit solvent modeling.
dc.subtypepl
Article
dc.titlepl
Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents
dc.title.containerpl
Building a national distributed e-infrastructure - PL-Grid : scientific and technical achievements
dc.typepl
BookSection
dspace.entity.type
Publication
Affiliations

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