Publicacións (105) Publicacións de ANTONIO FERNANDEZ RAMOS

2024

  1. Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

    Journal of Physical Chemistry C, Vol. 128, Núm. 3, pp. 1049-1057

  2. Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 4, pp. 3632-3646

  3. Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

    Computer Physics Communications, Vol. 294

2023

  1. Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol

    Journal of Chemical Physics, Vol. 159, Núm. 2

  2. Gas-phase formation of glycolonitrile in the interstellar medium

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 31, pp. 20988-20996

  3. New computational tools for chemical kinetics: the Cathedral Package

    Theoretical Chemistry Accounts, Vol. 142, Núm. 8

  4. Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations

    Molecules, Vol. 28, Núm. 5

2022

  1. An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 5, pp. 3043-3058

  2. Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids (Journal of Cheminformatics, (2021), 13, 1, (100), 10.1186/s13321-021-00578-0)

    Journal of Cheminformatics

  3. Erratum: Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers (Physical chemistry chemical physics : PCCP (2022) 24 5 (3043-3058))

    Physical chemistry chemical physics : PCCP

  4. Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 38, pp. 23593-23601

2021

  1. Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde

    RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), pp. 283-327

  2. Theoretical Kinetics Study of the F(2P) + NH3Hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) DOI: 10.1021/jp4118453)

    Journal of Physical Chemistry A

  3. TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

    Journal of Cheminformatics, Vol. 13, Núm. 1

2020

  1. A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules

    Frontiers in Chemistry, Vol. 8

  2. Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives

    Physical chemistry chemical physics : PCCP, Vol. 22, Núm. 43, pp. 24951-24963

  3. Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

    Computer Physics Communications, Vol. 256

  4. Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 2, pp. 847-859

2018

  1. Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs

    Journal of Chemical Physics, Vol. 148, Núm. 10

  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