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Melting of Hydrogen...
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Szekrenyes, Z.Magyar Tudomanyos Akademia,Hungarian Academy of Sciences,Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest
(författare)
Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
- Artikel/kapitelEngelska2012
Förlag, utgivningsår, omfång ...
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2012-04-05
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American Chemical Society (ACS),2012
Nummerbeteckningar
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LIBRIS-ID:oai:research.chalmers.se:f9619130-e137-4224-ab4b-2f8e6c5ebd37
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https://research.chalmers.se/publication/157998URI
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https://doi.org/10.1021/jp212115hDOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-76870URI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
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Klassifikation
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Ämneskategori:art swepub-publicationtype
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Ämneskategori:ref swepub-contenttype
Anmärkningar
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funding agencies|European Union through the Marie Curie Research Training Network PRAIRIES| MRTN-CT-2006-035810 |Hungarian Scientific Research Fund| OTKA K75877 |European Union||European Social Fund| TAMOP 4.2.1./B-09/KMR-2010-0003 |
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The thermal response of hydrogen bonds is a crucial aspect in the self-assembly of molecular nanostructures. To gain a detailed understanding of their response, we investigated infrared spectra of monomers and hydrogen-bonded dimers of two uracil-derivative molecules, supported by density functional theory calculations. Matrix isolation spectra of monomers, temperature dependence in the solid state, and ab initio molecular dynamics calculations give a comprehensive picture about the dimer structure and dynamics of such systems as well as a proper assignment of hydrogen-bond affected bands. The evolution of the hydrogen bond melting is followed by calculating the C=O center dot center dot center dot H-N distance distributions at different temperatures. The result this calculation yields excellent agreement with the H-bond melting temperature observed by experiment.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Kamaras, K.Magyar Tudomanyos Akademia,Hungarian Academy of Sciences,Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest
(författare)
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Tarczay, G.Eötvös Loránd University (ELTE),Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös Loránd University, H-1518 Budapest, Hungary
(författare)
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Llanes-Pallas, A.Universita degli Studi di Trieste,University of Trieste,Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy
(författare)
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Marangoni, T.Universita degli Studi di Trieste,University of Trieste,Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy
(författare)
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Prato, M.Universita degli Studi di Trieste,University of Trieste,Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy
(författare)
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Bonifazi, D.Universita degli Studi di Trieste,University of Trieste,University of Namur,Department of Chemistry, University of Namur (FUNDP), Rue de Bruxelles 61, 5000 Namur, Belgium
(författare)
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Björk, JonasLinköpings universitet,Beräkningsfysik,Tekniska högskolan(Swepub:liu)jonbj66
(författare)
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Hanke, F.University of Liverpool,Surface Science Research Centre, University of Liverpool, UK
(författare)
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Persson, Mats,1954Chalmers tekniska högskola,Chalmers University of Technology,Surface Science Research Centre, University of Liverpool, UK(Swepub:cth)tfymp
(författare)
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Magyar Tudomanyos AkademiaInstitute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Physical Chemistry B: American Chemical Society (ACS)116:15, s. 4626-46331520-52071520-6106
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Szekrenyes, Z.
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Kamaras, K.
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Tarczay, G.
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Llanes-Pallas, A ...
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Marangoni, T.
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Prato, M.
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visa fler...
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Bonifazi, D.
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Björk, Jonas
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Hanke, F.
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Persson, Mats, 1 ...
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