Publications by the researcher in collaboration with SAULO ANGEL VAZQUEZ RODRIGUEZ (27)

2018

  1. Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

    Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800

2017

  1. An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

    Chemical Science, Vol. 8, Núm. 5, pp. 3843-3851

2015

  1. Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 43, pp. 28586-28601

2014

  1. Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers

    Journal of Physical Chemistry C, Vol. 118, Núm. 19, pp. 10159-10169

2011

  1. Erratum: Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3-(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3 (Journal of Physical Chemistry A (2007) 111 (719-725) DOI: 10.1021/jp0665269)

    Journal of Physical Chemistry A

2010

  1. Back to the coordination modes of the thiosemicarbazonate chain: New insights from diorganolead(IV) and lead(II) derivatives of isatin-3- thiosemicarbazone

    European Journal of Inorganic Chemistry, pp. 4992-5004

  2. Interaction and dimerization energies in methyl-blocked α,γ-Peptide nanotube segments

    Journal of Physical Chemistry B, Vol. 114, Núm. 15, pp. 4973-4983

2007

  1. Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3

    Journal of Physical Chemistry A, Vol. 111, Núm. 4, pp. 719-725

  2. Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline·(NH 3)3: A CASSCF/ CASPT2 study

    Journal of Physical Chemistry A

2006

  1. Role of barium(II) in the determination of the absolute configuration of chiral amines by1H NMR spectroscopy

    Journal of Organic Chemistry, Vol. 71, Núm. 3, pp. 1119-1130

2005

  1. Quasiclassical dynamics simulation of the collision-induced dissociation of Cr (CO)6 + with Xe

    Journal of Chemical Physics, Vol. 123, Núm. 15

  2. Quasiclassical trajectory study of the F + CH4 reaction dynamics on a dual-level interpolated potential energy surface

    Journal of Physical Chemistry A, Vol. 109, Núm. 38, pp. 8459-8470

  3. Trajectory dynamics study of the Ar + CH4 dissociation reaction at high temperatures: The importance of zero-point-energy effects

    Journal of Physical Chemistry A, Vol. 109, Núm. 24, pp. 5415-5423

2003

  1. A Direct Classical Trajectory Study of HCl Elimination from the 193 nm Photodissociation of Vinyl Chloride

    Journal of Physical Chemistry A, Vol. 107, Núm. 38, pp. 7611-7618

  2. A direct DFT dynamics study of the photodissociation of triplet acetaldehyde

    Chemical Physics Letters, Vol. 375, Núm. 5-6, pp. 591-597

  3. A direct classical trajectory study of the acetone photodissociation on the triplet surface

    Journal of Chemical Physics, Vol. 119, Núm. 20, pp. 10618-10625

  4. Direct dynamics study of the photodissociation of triplet propanal at threshold

    Renewable and Sustainable Energy Reviews, Vol. 7, Núm. 6, pp. 37-44

  5. Dissociation of difluoroethylenes. I. Global potential energy surface, RRKM, and VTST calculations

    Journal of Physical Chemistry A, Vol. 107, Núm. 9, pp. 1389-1397

  6. Dissociation of difluoroethylenes. II. Direct classical trajectory study of the HF elimination from 1,2-difluoroethylene

    Journal of Physical Chemistry A, Vol. 107, Núm. 9, pp. 1398-1404

  7. Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects

    Journal of Chemical Physics, Vol. 118, Núm. 14, pp. 6280-6288