Simple view
Full metadata view
Authors
Statistics
Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents
Author
Eilmes Andrzej
Editor
Bubak Marian
Szczepaniec Tomasz
Wiatr Kazimierz
Book title / Journal title
Building a national distributed e-infrastructure - PL-Grid : scientific and technical achievements
Place of publication: Publisher
Berlin-Heidberg : Springer-Verlag
Pages
276-284
ISBN
978-3-642-28266-9
eISBN
978-3-642-28267-6
Series
Lecture Notes in Computer Science
Serie's ISSN
0302-9743
Serie's eISSN
1611-3349
Number of serie
7136
Keywords in English
ab initio molecular dynamics
ketocyanine dyes
GP GPU computations
explicit solvent modeling.
Language
English
Book language / Journal language
English
Abstract in English
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.
Affiliation
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
| cris.lastimport.wos | 2024-04-10T02:45:32Z | |
| dc.abstract.en | 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. | pl |
| dc.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
| dc.contributor.author | Eilmes, Andrzej - 127871 | pl |
| dc.contributor.editor | Bubak, Marian | pl |
| dc.contributor.editor | Szczepaniec, Tomasz | pl |
| dc.contributor.editor | Wiatr, Kazimierz | pl |
| dc.date.accessioned | 2015-09-04T10:48:01Z | |
| dc.date.available | 2015-09-04T10:48:01Z | |
| dc.date.issued | 2012 | pl |
| dc.description.physical | 276-284 | pl |
| dc.description.publication | 0,59 | pl |
| dc.description.series | Lecture Notes in Computer Science | |
| dc.description.seriesnumber | 7136 | |
| dc.identifier.doi | 10.1007/978-3-642-28267-6 | pl |
| dc.identifier.eisbn | 978-3-642-28267-6 | pl |
| dc.identifier.isbn | 978-3-642-28266-9 | pl |
| dc.identifier.serieseissn | 1611-3349 | |
| dc.identifier.seriesissn | 0302-9743 | |
| dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/15345 | |
| dc.language | eng | pl |
| dc.language.container | eng | pl |
| dc.pubinfo | Berlin-Heidberg : Springer-Verlag | pl |
| dc.rights.licence | Bez licencji otwartego dostępu | |
| dc.subject.en | ab initio molecular dynamics | pl |
| dc.subject.en | ketocyanine dyes | pl |
| dc.subject.en | GP GPU computations | pl |
| dc.subject.en | explicit solvent modeling. | pl |
| dc.subtype | Article | pl |
| dc.title | Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents | pl |
| dc.title.container | Building a national distributed e-infrastructure - PL-Grid : scientific and technical achievements | pl |
| dc.type | BookSection | pl |
| dspace.entity.type | Publication |
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 otwartego dostępu 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
Wydział Chemii
Eilmes, Andrzej
No affiliation
Bubak, Marian
Szczepaniec, Tomasz
Wiatr, Kazimierz