Publicaciones en colaboración con investigadores/as de Instituto de Estructura de la Materia (20)

2020

  1. Density and porosity of amorphous water ice by DFT methods

    Chemical Physics Letters, Vol. 745

2019

  1. 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

  1. Vibrational spectra and physico-chemical properties of astrophysical analogs

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 39, pp. 26582-26588

2014

  1. Hydration of HNO3-HOCl clusters: Bonding properties

    Computational and Theoretical Chemistry, Vol. 1038, pp. 71-77

2013

  1. A theoretical study on the formation of iodine oxide aggregates and monohydrates

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 37, pp. 15572-15583

  2. The structure and spectroscopy of cyanate and bicarbonate ions. Astrophysical implications

    Journal of Physical Chemistry A, Vol. 117, Núm. 39, pp. 9564-9573

2012

  1. Cyanate ion in compact amorphous water ice

    Astrophysical Journal, Vol. 759, Núm. 2

2011

  1. 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

  2. Proton transfer and autoionization in HNO 3·HCl· (H 2O) n particles

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 40, pp. 18145-18153

2010

  1. Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR & MW spectra

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 18, pp. 4617-4624

2009

  1. Characterization of two types of intermolecular interactions on halogen monoxide monohydrates

    Journal of Computational Chemistry, Vol. 30, Núm. 15, pp. 2538-2549

  2. Theoretical study of atmospheric clusters: HNO 3-HCl-H 2O

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 42, pp. 9710-9719

2007

  1. 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

  1. 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

  1. 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

  1. 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

  1. 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

  1. Tunneling splittings in the rotational spectrum of C2H3

    Canadian Journal of Physics, Vol. 72, Núm. 11-12, pp. 967-970

1993

  1. The 2ν1 Band of HOCl

    Journal of molecular spectroscopy, Vol. 159, Núm. 2, pp. 395-409

  2. 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