ANTONIO
FERNANDEZ RAMOS
Catedrático de universidade
Publicacións (116) Publicacións de ANTONIO FERNANDEZ RAMOS Ver datos de investigación referenciados.
2026
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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
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Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High-Level Energetics Under Laser-Driven Conditions
ChemPhysChem, Vol. 27, Núm. 6
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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
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Rotational spectrum of laser-ablated mannitol: a conformational and photofragmentation study
Physical Chemistry Chemical Physics, Vol. 28, Núm. 19, pp. 11762-11770
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Unsaturated C6 fatty acid methyl esters as reference molecules for biodiesel: kinetics of H-atom abstraction and addition
Physical Chemistry Chemical Physics
2025
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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
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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
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Semi-automated computational investigation of the oxidative degradation mechanisms of bisphenol A in Fenton-type processes
Chemical Engineering Journal, Vol. 524
2024
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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
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Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
Science Advances, Vol. 10, Núm. 37
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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
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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
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Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
Computer Physics Communications, Vol. 294
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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
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Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol
Journal of Chemical Physics, Vol. 159, Núm. 2
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Gas-phase formation of glycolonitrile in the interstellar medium
Physical Chemistry Chemical Physics, Vol. 25, Núm. 31, pp. 20988-20996
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New computational tools for chemical kinetics: the Cathedral Package
Theoretical Chemistry Accounts, Vol. 142, Núm. 8
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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
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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
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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