Publikationen in Zusammenarbeit mit Forschern von Universidade Do Porto (6)

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. 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

  1. 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. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

    Computer Physics Communications, Vol. 232, pp. 190-205

2003

  1. A direct classical trajectory study of the acetone photodissociation on the triplet surface

    Journal of Chemical Physics, Vol. 119, Núm. 20, pp. 10618-10625

  2. Direct dynamics study of the photodissociation of triplet propanal at threshold

    Renewable and Sustainable Energy Reviews, Vol. 7, Núm. 6, pp. 37-44