Publicaciones en las que colabora con VIOLETA YEGUAS GARCIA (14)

2016

  1. Multiscale design of supermaterials frontier for high performance engineering

    III Jornadas de Doctorandos de la Universidad de Burgos: Universidad de Burgos, 15 y 16 de diciembre de 2016

2014

  1. Big data issues in computational chemistry

    Proceedings - 2014 International Conference on Future Internet of Things and Cloud, FiCloud 2014

  2. Evolution of the coordination-sphere symmetry in copper(II), nickel(ii), and zinc(ii) complexes with N,N'-double-armed diaza-crown ethers: Experimental and theoretical approaches

    European Journal of Inorganic Chemistry, Vol. 2014, Núm. 29, pp. 4934-4945

2013

  1. Taste for chiral guests: Investigating the stereoselective binding of peptides to β-cyclodextrins

    Journal of Physical Chemistry B, Vol. 117, Núm. 11, pp. 3091-3097

2011

  1. Peptide binding to β-cyclodextrins: Structure, dynamics, energetics, and electronic effects

    Journal of Physical Chemistry A, Vol. 115, Núm. 42, pp. 11810-11817

  2. What is the effective dielectric constant in a β-cyclodextrin cavity? Insights from Molecular Dynamics simulations and QM/MM calculations

    Computational and Theoretical Chemistry, Vol. 968, Núm. 1-3, pp. 71-76

2010

  1. A computational study on the stability-aromaticity correlation of triply N-confused porphyrins: CMMSE-09

    Journal of Mathematical Chemistry, Vol. 48, Núm. 1, pp. 137-144

  2. Computer simulation of reactions in β-cyclodextrin molecular reactors: Transition state recognition

    Organic and Biomolecular Chemistry, Vol. 8, Núm. 19, pp. 4346-4355

  3. Reactivity of a rhenium hydroxo-carbonyl complex toward carbon disulfide: Insights from theory

    Dalton Transactions, Vol. 39, Núm. 3, pp. 874-882

  4. Understanding regioselective cleavage in peptide hydrolysis by a palladium(II) aqua complex: A theoretical point of view

    Journal of Physical Chemistry B, Vol. 114, Núm. 25, pp. 8525-8535

2008

  1. A theoretical study on the reactivity of a rhenium hydroxo-carbonyl complex towards β-lactams

    European Journal of Inorganic Chemistry, pp. 4547-4554

  2. Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: Evidence from a computational study

    Dalton Transactions, pp. 6427-6434

2007

  1. A theoretical study of the cleavage of the amide bond of formamide by attack of the hydroxyl ligand in [Mo(OH)(η3-C3H5)(CO)2(N2C2H4)] and [Re(OH)(CO)3(N2C2H4)] complexes

    Journal of Molecular Structure: THEOCHEM, Vol. 811, Núm. 1-3, pp. 241-247

  2. The importance of a conformational equilibrium on the reactivity of molybdenum and rhenium hydroxo-carbonyl complexes toward phenyl acetate: A theoretical investigation

    Organometallics, Vol. 26, Núm. 22, pp. 5271-5277