DAVID
FERRO COSTAS
Profesor axudante doutor
Universidade Do Porto
Oporto, PortugalPublicacións en colaboración con investigadores/as de Universidade Do Porto (4)
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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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
2020
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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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Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
Computer Physics Communications, Vol. 232, pp. 190-205