Publicacións (116) Publicacións de ANTONIO FERNANDEZ RAMOS Ver datos de investigación referenciados.

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2026

  1. A general method for constructing and searching conformations in molecular rings: From Cremer-Pople coordinates to 3D geometries

    The Journal of chemical physics, Vol. 164, Núm. 7

  2. Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High-Level Energetics Under Laser-Driven Conditions

    ChemPhysChem, Vol. 27, Núm. 6

  3. Revealing that the Gas-phase Reaction of CN with H2S Can Be a Source of HSCN in Interstellar Molecular Clouds

    The Astrophysical Journal, Vol. 1000, Núm. 1, pp. 34

  4. Rotational spectrum of laser-ablated mannitol: a conformational and photofragmentation study

    Physical Chemistry Chemical Physics, Vol. 28, Núm. 19, pp. 11762-11770

  5. Unsaturated C6 fatty acid methyl esters as reference molecules for biodiesel: kinetics of H-atom abstraction and addition

    Physical Chemistry Chemical Physics

2025

  1. Computational insights into the chemical reaction networks of C3H6O3, C3H7O3and C2H5O2: implications for the interstellar medium

    Physical Chemistry Chemical Physics, Vol. 27, Núm. 42, pp. 22424-22433

  2. Hydrogen Tunneling in Thiobenzamide: A Case Study on Tunneling Through High-Energy Barriers

    The Journal of Organic Chemistry, Vol. 90, Núm. 29, pp. 10476-10486

  3. Semi-automated computational investigation of the oxidative degradation mechanisms of bisphenol A in Fenton-type processes

    Chemical Engineering Journal, Vol. 524

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. Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings

    Science Advances, Vol. 10, Núm. 37

  3. 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

  4. Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets

    Journal of Physical Chemistry A, Vol. 128, Núm. 49, pp. 10673-10679

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

    Computer Physics Communications, Vol. 294

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

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 9, pp. 3865-3873

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