Publicacións nas que colabora con BERTA FERNANDEZ RODRIGUEZ (8)

2023

  1. Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

    Journal of Chemical Physics, Vol. 158, Núm. 12

2022

  1. The PM6-FGC Method: Improved Corrections for Amines and Amides

    Molecules, Vol. 27, Núm. 5

2021

  1. New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5556-5567

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

1992

  1. A theoretical study of 1-amino-3-butene and 3-butene-1-thiol

    Structural Chemistry, Vol. 3, Núm. 4, pp. 225-229

  2. Theoretical study of some nitriles: Intramolecular hydrogen bonds and anomeric effect

    Journal of Computational Chemistry, Vol. 13, Núm. 6, pp. 722-729

1990

  1. Ab initio gradient conformational analysis of polyazocyclohexanes:1,4-diazocyclohexane, 1,3-diazocyclohexane and 1,3,5-triazocyclohexane

    Journal of Molecular Structure: THEOCHEM, Vol. 205, Núm. C, pp. 223-234

1989

  1. Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations

    Tetrahedron Computer Methodology, Vol. 2, Núm. 2, pp. 85-92