Publikationen, an denen er mitarbeitet José Zúñiga Román (34)

2020

  1. On the Role of Entropy in the Stabilization of α-Helices

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6523-6531

2017

  1. Structure, Spectra, and DFT Simulation of Nickel Benzazolate Complexes with Tris(2-aminoethyl)amine Ligand

    Inorganic Chemistry, Vol. 56, Núm. 6, pp. 3663-3673

2016

  1. Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide i Mode

    Journal of Physical Chemistry B, Vol. 120, Núm. 2, pp. 348-357

  2. Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O

    Journal of Chemical Physics, Vol. 145, Núm. 24

2015

  1. Vibraional relaxation of peptides in aqueous solution

    Recent advances within the field of materials science in Spain (Servicio de Publicaciones), pp. 314

2014

  1. Structure and spectroscopic properties of nickel benzazolate complexes with hydrotris(pyrazolyl)borate ligand

    Inorganic Chemistry, Vol. 53, Núm. 11, pp. 5502-5514

  2. Theoretical study of the temperature dependence of the vibrational relaxation of the H2O bend fundamental in liquid water and the subsequent distortion of the hydrogen bond network

    Journal of Physical Chemistry B, Vol. 118, Núm. 31, pp. 9427-9437

2012

  1. Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D 2O

    Journal of Chemical Physics, Vol. 136, Núm. 23

2010

  1. A theoretical study of the reaction of β-carotene with the nitrogen dioxide radical in solution

    Journal of Physical Chemistry B, Vol. 114, Núm. 12, pp. 4366-4372

2009

  1. Density functional theory study of the stability and vibrational spectra of the β-carotene isomers

    Journal of Physical Chemistry A, Vol. 113, Núm. 36, pp. 9899-9907

  2. Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations

    Chemical Physics, Vol. 358, Núm. 1-2, pp. 57-60

  3. Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

    Journal of Chemical Physics, Vol. 131, Núm. 20

2008

  1. A density functional theory study of the structure and vibrational spectra of β-carotene, capsanthin, and capsorubin

    Journal of Physical Chemistry A, Vol. 112, Núm. 21, pp. 4815-4825

  2. Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections

    Journal of Chemical Physics, Vol. 129, Núm. 15

2007

  1. The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics

    Journal of Chemical Physics, Vol. 126, Núm. 1

2006

  1. A modified Ehrenfest method that achieves Boltzmann quantum state populations

    Chemical Physics Letters, Vol. 417, Núm. 1-3, pp. 53-57

2004

  1. Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm

    Journal of Chemical Physics, Vol. 121, Núm. 21, pp. 10611-10622

2002

  1. Molecular dynamics simulation of the I2(X)···Ar isomers population in a free-jet expansion: Thermodynamics versus kinetic control

    Journal of Chemical Physics, Vol. 116, Núm. 5, pp. 1944-1953

  2. Size evolution of the vibrational predissociation process in Br2···Nen clusters: Simulation and kinetic study

    Faraday Discussions, Vol. 118, Núm. 1, pp. 257-268

2001

  1. Erratum: Time evolution of reactants, intermediates and products in the vibrational predissociation of Br2···Ne: A theoretical study (Journal of chemical physics 113 (2000) 10130)

    Journal of Chemical Physics