Publications en collaboration avec des chercheurs 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