Publicaciones en colaboración con investigadores/as de Universidad de La Habana (24)

2015

  1. Complexes of nitric oxide with water and imidazole

    Theoretical Chemistry Accounts, Vol. 134, Núm. 7

  2. Experimental and theoretical characterization of a novel bis-pyrazoylmethane ligand

    Magnetic Resonance in Chemistry

2013

  1. Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

    Magnetic Resonance in Chemistry, Vol. 51, Núm. 12, pp. 775-787

  2. Conformational and NMR study of some furan derivatives by DFT methods

    Journal of Molecular Modeling

  3. Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1

    International Journal of Quantum Chemistry

2012

  1. Combined nuclear magnetic resonance spectroscopy and molecular dynamics study of growth hormone releasing hexapeptide GHRP-6 and a cyclic analogue

    Magnetic Resonance in Chemistry, Vol. 50, Núm. 5, pp. 364-371

2011

  1. Communication: Accurate determination of side-chain torsion angle 1 in proteins: Phenylalanine residues

    Journal of Chemical Physics, Vol. 134, Núm. 6

2010

  1. NMR spin-spin coupling constants and hyperconjugative interactions

    International Journal of Quantum Chemistry, Vol. 110, Núm. 3, pp. 532-539

  2. Steric and electronic situation in the 4-X-4′-[(4′-Y-Phenyl) ethynyl]biphenyl homologous series: A joint theoretical and spectroscopic study

    Journal of Physical Chemistry A, Vol. 114, Núm. 8, pp. 2939-2944

2009

  1. Theoretical study of imidazole⋯no complexes

    Journal of Physical Chemistry A, Vol. 113, Núm. 52, pp. 14595-14605

2008

  1. Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

    Journal of Chemical Physics, Vol. 128, Núm. 8

  2. DFT analysis of rotational barriers, 1H and 13C NMR chemical shifts in neutral and protonated furfurylidenanilines

    Journal of Molecular Structure: THEOCHEM, Vol. 852, Núm. 1-3, pp. 78-82

  3. Influence of density functionals and basis sets on one-bond carbon-carbon NMR spin-spin coupling constants

    Journal of Chemical Theory and Computation, Vol. 4, Núm. 3, pp. 448-456

  4. Interactions between simple radicals and water

    Chemical Physics, Vol. 353, Núm. 1-3, pp. 193-201

  5. Karplus equation for3JHH spin-spin couplings with unusual3J(180°) < 3J(0°) relationship

    Journal of Chemical Theory and Computation, Vol. 4, Núm. 9, pp. 1494-1500

  6. Molecular dynamics and NMR analysis of the configurational13C assignment of epimeric 22,23-epoxides of stigmasterol

    Journal of Physical Chemistry A, Vol. 112, Núm. 36, pp. 8333-8336

  7. On the unusual 2JC2-Hf coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes

    Magnetic Resonance in Chemistry, Vol. 46, Núm. 9, pp. 846-850

  8. Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor

    Journal of Molecular Structure: THEOCHEM, Vol. 852, Núm. 1-3, pp. 71-77

2007

  1. Potential energy surfaces and Jahn-Teller effect on C H4 ...NO complexes

    Journal of Chemical Physics, Vol. 127, Núm. 10

  2. Studies on the regioselectivity of the Baeyer-Villiger reaction of 3-keto steroids: Conformational effects determine the migration aptitude

    Steroids, Vol. 72, Núm. 5, pp. 466-473