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ANTONIO
FERNANDEZ RAMOS
Catedrático de universidade
Publicacións (106) Publicacións de ANTONIO FERNANDEZ RAMOS
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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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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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
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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
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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
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Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde
RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), pp. 283-327
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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
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TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
Journal of Cheminformatics, Vol. 13, Núm. 1
2020
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A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
Frontiers in Chemistry, Vol. 8
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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
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Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
Computer Physics Communications, Vol. 256
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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
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Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs
Journal of Chemical Physics, Vol. 148, Núm. 10