Publicacións (108) Publicacións de SAULO ANGEL VAZQUEZ RODRIGUEZ

2023

  1. Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

    Theoretical Chemistry Accounts, Vol. 142, Núm. 12

  2. 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. Electrostatic penetration effects stand at the heart of aromatic π interactions

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 15, pp. 8979-8991

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

    Molecules, Vol. 27, Núm. 5

2021

  1. AutoMeKin2021: An open-source program for automated reaction discovery

    Journal of Computational Chemistry, Vol. 42, Núm. 28, pp. 2036-2048

  2. 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

  3. Vibrational Energy Relaxation of Deuterium Fluoride in d-Dichloromethane: Insights from Different Potentials

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 3, pp. 1277-1289

2020

  1. The relative position of π-π interacting rings notably changes the nature of the substituent effect

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 21, pp. 12068-12081

2018

  1. A trajectory-based method to explore reaction mechanisms

    Molecules, Vol. 23, Núm. 12

  2. 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

  2. GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces

    Computer Physics Communications, Vol. 217, pp. 89-98

  3. Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate

    Astrophysical Journal, Vol. 849, Núm. 1

  4. Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Núm. 2092

2016

  1. Photodissociation of acryloyl chloride at 193 nm: Interpretation of the product energy distributions, and new elimination pathways

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 6, pp. 5019-5026

  2. Relevance of weak intermolecular forces on the supramolecular structure of free or DMSO solvated 5-(4-X-benzylidene)rhodanines (X = F, Cl, Br, I)

    Journal of Molecular Structure, Vol. 1120, pp. 100-114

2015

  1. HCN elimination from vinyl cyanide: Product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 10, pp. 6948-6955

  2. 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. Direct and indirect hydrogen abstraction in Cl + alkene reactions

    Journal of Physical Chemistry A, Vol. 118, Núm. 30, pp. 5595-5607

  2. Intermolecular potential for binding of protonated peptide ions with perfluorinated hydrocarbon surfaces

    Journal of Physical Chemistry B, Vol. 118, Núm. 20, pp. 5577-5588