Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution : Electronic structure calculations with implicit solvent and first-principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane
- Auteur
- STUBBS, John M; SIEPMANN, J. Ilja
Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
Departments of Chemistry and Chemical Engineering and Materials Science, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States - Source
Journal of the American Chemical Society. 2005, Vol 127, Num 13, pp 4722-4729, 8 p ; ref : 42 ref
- CODEN
- JACSAT
- ISSN
- 0002-7863
- Domaine scientifique
- Biochemistry, molecular biology, biophysics; Chemistry; Organic chemistry; Atomic molecular physics
- Editeur
- American Chemical Society, Washington, DC
- Pays de publication
- United States
- Type de document
- Article
- Langue
- English
- Mot clé (fr)
- Agrégat moléculaire Alcool primaire Etat vibrationnel excité Etude théorique Hexane Liaison hydrogène Méthode Monte Carlo Méthode dynamique moléculaire Méthode fonctionnelle densité Solvant organique Spectrométrie IR Structure électronique Hexan-1-ol Composé organique
- Mot clé (en)
- Molecular clusters Primary alcohol Vibrationally excited state Theoretical study Hexane Hydrogen bonds Monte Carlo methods Molecular dynamics method Density functional method Organic solvents Infrared spectroscopy Electronic structure Organic compounds
- Mot clé (es)
- Alcohol primario Estado vibracional excitado
- Classification
- Pascal
- 001 Sciences exactes et technologie / 001B Physique / 001B30 Physique atomique et moleculaire / 001B30C Propriétés moléculaires et interactions avec les photons / 001B30C70 Intensités et profils des raies et bandes moléculaires / 001B30C70J Profils et largeurs des raies et des bandes, déplacements spectraux
- Pascal
- 001 Sciences exactes et technologie / 001B Physique / 001B30 Physique atomique et moleculaire / 001B30F Etudes des atomes et molécules particuliers et de leurs ions; agrégats / 001B30F40 Agrégats atomiques et moléculaires / 001B30F40C Propriétés électroniques et magnétiques des agrégats
- Pacs
- 3370J
- Pacs
- 3640C
- Discipline
- Atomic and molecular physics
- Provenance
- Inist-CNRS
- Base de données
- PASCAL
- Identifiant INIST
- 16698528
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1021/ja044380q 
https://dx.doi.org/10.1021/ja044380q
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