Publicaciones en colaboración con investigadores/as de Universidad de Valladolid (44)

2022

  1. Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene

    Journal of Computational Chemistry, Vol. 43, Núm. 21, pp. 1403-1419

2018

  1. Structural Trends in Monoboronyl Compounds: Analysis of the Interaction of Second-Row Elements with BO

    Journal of Physical Chemistry A, Vol. 122, Núm. 1, pp. 398-409

2016

  1. Molecular Structure and Bonding in Plutonium Carbides: A Theoretical Study of PuC3

    Journal of Physical Chemistry A, Vol. 120, Núm. 14, pp. 2232-2239

2014

  1. Enhanced association for C70 over C60 with a metal complex with corannulene derivate ligands

    Dalton Transactions, Vol. 43, Núm. 42, pp. 15693-15696

  2. Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 30, pp. 16121-16136

2013

  1. Kinetics studies of the reactions of main fourth-period monocations (Ga+, Ge+, As+, and Se+) with methyl fluoride

    Journal of Physical Chemistry A, Vol. 117, Núm. 33, pp. 7742-7753

  2. Molecular structure of uranium carbides: Isomers of UC3

    Journal of Chemical Physics, Vol. 138, Núm. 11

  3. Reactivity of first-row transition metal monocations (Sc+, Ti+, V+, Zn+) with methyl fluoride: A computational study

    Journal of Physical Chemistry A, Vol. 117, Núm. 14, pp. 2932-2943

2012

  1. Computational study of the reaction of P + with acetylene: Does spin-crossing play a significant role?

    Journal of Physical Chemistry A

  2. Gas-phase synthesis of precursors of interstellar glycine: A computational study of the reactions of acetic acid with hydroxylamine and its ionized and protonated derivatives

    Astrophysical Journal, Vol. 748, Núm. 2

  3. On the molecular structure of uranium dicarbide: T-shape versus linear isomers

    Journal of Physical Chemistry A

  4. Small carbides of third-row main group elements: Structure and bonding in C 3X compounds (X = K-Br)

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 43, pp. 14923-14932

2011

  1. Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies

    Journal of Physical Chemistry A, Vol. 115, Núm. 41, pp. 11331-11343

  2. Structure and stability of neutral cyanide complexes of copper and zinc

    Chemical Physics Letters, Vol. 504, Núm. 4-6, pp. 125-129

  3. Theoretical study of the C-F bond activation in methyl fluoride by alkaline-earth metal monocations

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 609-618

2010

  1. A computational study of arsenic dicarbide (C2As)

    Chemical Physics Letters, Vol. 485, Núm. 4-6, pp. 286-289

  2. Could the reactions of formic acid with CH3NH2+/CH3NH3+ produce protonated glycine?

    International Journal of Mass Spectrometry, Vol. 295, Núm. 1-2, pp. 21-25

  3. Neutral cyanide complexes of iron: Structure and stability

    Chemical Physics Letters, Vol. 500, Núm. 1-3, pp. 9-13

  4. Structure and bonding in third-row main group dicarbides C2X (X=K-Br)

    Journal of Chemical Physics, Vol. 133, Núm. 12

  5. The reaction between NH+3and CH3COOH: A possible process for the formation of glycine precursors in the interstellar medium

    Astronomy and Astrophysics, Vol. 516, Núm. 25