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Melting of Hydrogen...
Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
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- Szekrenyes, Z. (författare)
- 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
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- Kamaras, K. (författare)
- 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
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- Tarczay, G. (författare)
- Eötvös Loránd University (ELTE),Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös Loránd University, H-1518 Budapest, Hungary
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- Llanes-Pallas, A. (författare)
- 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
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- Marangoni, T. (författare)
- 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
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- Prato, M. (författare)
- 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
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- Bonifazi, D. (författare)
- 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
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- Björk, Jonas (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Hanke, F. (författare)
- University of Liverpool,Surface Science Research Centre, University of Liverpool, UK
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- Persson, Mats, 1954 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Surface Science Research Centre, University of Liverpool, UK
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(creator_code:org_t)
- 2012-04-05
- 2012
- Engelska.
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-5207 .- 1520-6106. ; 116:15, s. 4626-4633
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http://dx.doi.org/10...
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https://research.cha...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- peptides
- matrix-isolation
- solid-liquid interface
- tautomerism
- building-blocks
- modules
- surfaces
- cytosine
- time-correlation functions
- energies
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- art (ämneskategori)
- ref (ämneskategori)
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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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- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Fysik
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NATURVETENSKAP
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och Kemi
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Journal of Physi ...
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Chalmers tekniska högskola
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Linköpings universitet