Publikationen (106) Publikationen von 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

  5. Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation

    Journal of Chemical Information and Modeling

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