Publikationen in Zusammenarbeit mit Forschern von Universidad de Valladolid (65)

2024

  1. Structure and Spectroscopic Insights for CH3PCO Isomers: A High-Level Quantum Chemical Study

    Journal of Physical Chemistry A, Vol. 128, Núm. 20, pp. 4083-4091

2021

  1. Mineral provenance of Roman lead objects from the Cinca River basin (Huesca, Spain)

    Journal of Archaeological Science: Reports, Vol. 37

2016

  1. A local topological view of pressure-induced polymorphs in SiO2

    9th congress on electronic structure: principles and applications (espa 2014)

  2. Chemical bonding under pressure

    An Introduction to High-Pressure Science and Technology (CRC Press), pp. 131-157

  3. Pressure-induced changes in structural and dynamic properties of liquid Fe close to the melting line. An ab initio study

    Journal of Physics Condensed Matter, Vol. 28, Núm. 7

  4. Structure and dynamics of high-pressure Na close to the melting line: An ab initio molecular dynamics study

    Physical Review B, Vol. 94, Núm. 2

  5. Structure prediction at high pressures

    An Introduction to High-Pressure Science and Technology (CRC Press), pp. 105-130

2015

  1. A novel crystalline SiCO compound

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 38, pp. 25055-25060

  2. Ab initio study of the structure and dynamics of bulk liquid Fe

    Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 13

  3. From ELF to compressibility in solids

    International Journal of Molecular Sciences, Vol. 16, Núm. 4, pp. 8151-8167

2014

  1. Autoantibodies against MHC class I polypeptide-related sequence A are associated with increased risk of concomitant autoimmune diseases in celiac patients

    BMC Medicine, Vol. 12, Núm. 1

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

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

  3. Modeling graphite under stress: Equations of state, vibrational modes, and interlayer friction

    Physical Review B - Condensed Matter and Materials Physics, Vol. 90, Núm. 5

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. 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

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. Revisiting genome wide association studies (GWAS) in coeliac disease: Replication study in Spanish population and expression analysis of candidate genes

    Journal of Medical Genetics, Vol. 48, Núm. 7, pp. 493-496

  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

2009

  1. Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations

    Journal of Chemical Physics, Vol. 131, Núm. 14

2008

  1. Activation of two C-H bonds of NHC N-methyl groups on triosmium and triruthenium carbonyl clusters

    Dalton Transactions, pp. 1937-1942