Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes

Stephan Irle

doi:10.1063/1.4968637

Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

On overview is given over the use of approximate density functional theory as basis for performing direct molecular dynamics simulations on ground and excited states. In the case of nanostructure formation, we discuss the relationship between fullerene, nanotube, and graphene formation. In the case of fluorescent molecules, we elucidate the importance of excited state dynamics for fluorescent properties.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016
Editors	Zacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735414549
DOIs	https://doi.org/10.1063/1.4968637
State	Published - Dec 6 2016
Externally published	Yes
Event	International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016 - Athens, Greece Duration: Mar 17 2016 → Mar 20 2016

Publication series

Name	AIP Conference Proceedings
Volume	1790
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016
Country/Territory	Greece
City	Athens
Period	03/17/16 → 03/20/16

Keywords

fluorescent molecules
molecular dynamics
nanostructure formation
quantum chemistry

Access to Document

10.1063/1.4968637

Cite this

Irle, S. (2016). Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes. In Z. Kalogiratou, T. E. Simos, T. Monovasilis, T. E. Simos, & T. E. Simos (Eds.), International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016 Article 020011 (AIP Conference Proceedings; Vol. 1790). American Institute of Physics Inc.. https://doi.org/10.1063/1.4968637

Irle, Stephan. / Molecular dynamics in computational materials sciences : From the study of nanostructure formation to the design of fluorescent dyes. International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016. editor / Zacharoula Kalogiratou ; Theodore E. Simos ; Theodore Monovasilis ; Theodore E. Simos ; Theodore E. Simos. American Institute of Physics Inc., 2016. (AIP Conference Proceedings).

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title = "Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes",

abstract = "On overview is given over the use of approximate density functional theory as basis for performing direct molecular dynamics simulations on ground and excited states. In the case of nanostructure formation, we discuss the relationship between fullerene, nanotube, and graphene formation. In the case of fluorescent molecules, we elucidate the importance of excited state dynamics for fluorescent properties.",

keywords = "fluorescent molecules, molecular dynamics, nanostructure formation, quantum chemistry",

author = "Stephan Irle",

note = "Publisher Copyright: {\textcopyright} 2016 Author(s).; International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016 ; Conference date: 17-03-2016 Through 20-03-2016",

year = "2016",

month = dec,

day = "6",

doi = "10.1063/1.4968637",

language = "English",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

editor = "Zacharoula Kalogiratou and Simos, {Theodore E.} and Theodore Monovasilis and Simos, {Theodore E.} and Simos, {Theodore E.}",

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Irle, S 2016, Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes. in Z Kalogiratou, TE Simos, T Monovasilis, TE Simos & TE Simos (eds), International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016., 020011, AIP Conference Proceedings, vol. 1790, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016, Athens, Greece, 03/17/16. https://doi.org/10.1063/1.4968637

Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes. / Irle, Stephan.
International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016. ed. / Zacharoula Kalogiratou; Theodore E. Simos; Theodore Monovasilis; Theodore E. Simos; Theodore E. Simos. American Institute of Physics Inc., 2016. 020011 (AIP Conference Proceedings; Vol. 1790).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AB - On overview is given over the use of approximate density functional theory as basis for performing direct molecular dynamics simulations on ground and excited states. In the case of nanostructure formation, we discuss the relationship between fullerene, nanotube, and graphene formation. In the case of fluorescent molecules, we elucidate the importance of excited state dynamics for fluorescent properties.

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KW - nanostructure formation

KW - quantum chemistry

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BT - International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016

A2 - Kalogiratou, Zacharoula

A2 - Simos, Theodore E.

A2 - Monovasilis, Theodore

A2 - Simos, Theodore E.

PB - American Institute of Physics Inc.

Y2 - 17 March 2016 through 20 March 2016

ER -

Irle S. Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes. In Kalogiratou Z, Simos TE, Monovasilis T, Simos TE, Simos TE, editors, International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016. American Institute of Physics Inc. 2016. 020011. (AIP Conference Proceedings). doi: 10.1063/1.4968637

Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes

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