Argitalpenak (64) PEDRO CARLOS GÓMEZ CALZADA argitalpenak

2023

  1. Easy and accurate computation of energy barriers for carbocation solvation: an expeditious tool to face carbocation chemistry

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 45, pp. 31012-31019

2022

  1. Structural proton transfer rates in pure water according to Marcus theory and TD-DFT computations

    Journal of Molecular Liquids, Vol. 357

2021

  1. Revealing the mechanism of the water autoprotolysis on the basis of Marcus theory and TD-DFT methodology

    Journal of Molecular Liquids, Vol. 324

  2. Synthesis of the first nitrogen-heterocycles in interstellar ice analogues containing methylamine (CH3NH2) exposed to UV radiation: Formation of trimethylentriamine (TMT, c-(-CH2-NH)3) and hexamethylentetramine (HMT, (CH2)6N4)

    Monthly Notices of the Royal Astronomical Society, Vol. 506, Núm. 1, pp. 791-805

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

  2. The role of cluster energy nonaccommodation in atmospheric sulfuric acid nucleation

    Journal of Chemical Physics, Vol. 132, Núm. 2

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

2006

  1. Theoretical study of stratospheric relevant anions: Nitrate - Nitric acid complexes

    Journal of Physical Chemistry A, Vol. 110, Núm. 10, pp. 3750-3758

  2. Variation of atomic charges on proton transfer in strong hydrogen bonds: The case of anionic and neutral imidazole-acetate complexes

    Journal of Computational Chemistry, Vol. 27, Núm. 14, pp. 1650-1661