PEDRO CARLOS
GÓMEZ CALZADA
Catedrático de universidad
Instituto de Estructura de la Materia
Madrid, EspañaPublicaciones en colaboración con investigadores/as de Instituto de Estructura de la Materia (20)
2020
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Density and porosity of amorphous water ice by DFT methods
Chemical Physics Letters, Vol. 745
2019
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Prediction of the near-IR spectra of ices by: Ab initio molecular dynamics
Physical Chemistry Chemical Physics, Vol. 21, Núm. 18, pp. 9433-9440
2017
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Vibrational spectra and physico-chemical properties of astrophysical analogs
Physical Chemistry Chemical Physics, Vol. 19, Núm. 39, pp. 26582-26588
2014
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Hydration of HNO3-HOCl clusters: Bonding properties
Computational and Theoretical Chemistry, Vol. 1038, pp. 71-77
2013
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A theoretical study on the formation of iodine oxide aggregates and monohydrates
Physical Chemistry Chemical Physics, Vol. 15, Núm. 37, pp. 15572-15583
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The structure and spectroscopy of cyanate and bicarbonate ions. Astrophysical implications
Journal of Physical Chemistry A, Vol. 117, Núm. 39, pp. 9564-9573
2012
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Cyanate ion in compact amorphous water ice
Astrophysical Journal, Vol. 759, Núm. 2
2011
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Ab initio study of hydroxyl torsional barriers and molecular properties of mono-and di-iodotyrosine
Journal of Physical Chemistry A, Vol. 115, Núm. 45, pp. 12616-12623
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Proton transfer and autoionization in HNO 3·HCl· (H 2O) n particles
Physical Chemistry Chemical Physics, Vol. 13, Núm. 40, pp. 18145-18153
2010
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Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR & MW spectra
Physical Chemistry Chemical Physics, Vol. 12, Núm. 18, pp. 4617-4624
2009
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Characterization of two types of intermolecular interactions on halogen monoxide monohydrates
Journal of Computational Chemistry, Vol. 30, Núm. 15, pp. 2538-2549
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Theoretical study of atmospheric clusters: HNO 3-HCl-H 2O
Physical Chemistry Chemical Physics, Vol. 11, Núm. 42, pp. 9710-9719
2007
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An ab initio study on the structure and energetics of the ClO hydrates
Chemical Physics Letters, Vol. 448, Núm. 1-3, pp. 16-23
2004
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The Br-O bond in halogen oxides - Empirical force constants and electronic characteristics
Canadian Journal of Chemistry, Vol. 82, Núm. 6, pp. 998-1005
2003
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The nitric acid hydrates: Ab initio molecular study, and RAIR spectra of the solids
Journal of Physical Chemistry A, Vol. 107, Núm. 5, pp. 651-661
2001
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The Cl-O bond in chlorine oxides: Electronic structure and empirical force constants
Canadian Journal of Physics, Vol. 79, Núm. 2-3, pp. 597-609
2000
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Structure and spectra of HOCl(H2O)n Clusters, n = 1-4: A theoretical calculation
Journal of Physical Chemistry A, Vol. 104, Núm. 3, pp. 600-609
1994
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Tunneling splittings in the rotational spectrum of C2H3
Canadian Journal of Physics, Vol. 72, Núm. 11-12, pp. 967-970
1993
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The 2ν1 Band of HOCl
Journal of molecular spectroscopy, Vol. 159, Núm. 2, pp. 395-409
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The conformational problem studied through the torsional Raman spectra of CH2DCH2D, CHD2CHD2, and CH 2DCHD2
Journal of Chemical Physics, Vol. 99, Núm. 3, pp. 1575-1590