Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents

Bibliographic description

title:	Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents
author:	Eilmes Andrzej
editor:	Bubak Marian, Szczepaniec Tomasz, Wiatr Kazimierz
book title:	Building a national distributed e-infrastructure - PL-Grid : scientific and technical achievements
date of publication :	2012
place of publication : name of 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, ISSN 0302-9743, eISSN 1611-3349; 7136
DOI:	10.1007/978-3-642-28267-6
language:	English
book 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.
keywords in English:	ab initio molecular dynamics, ketocyanine dyes, GP GPU computations, explicit solvent modeling.
number of pulisher's sheets:	0,59
affiliation:	Wydział Chemii : Zakład Metod Obliczeniowych Chemii
type:	chapter
subtype:	academic paper

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