Research group
High Performance Computing in Molecular Modelling
Position
Academic Staff
Alexandre is assistant Professor at the Department of Chemistry and Biochemistry of the University of Porto-Portugal. Since his PhD in Theoretical Chemistry (yr. 1997) he has been working on a variety of molecular systems and methodologies (quantum and classical ones) in the field of Computational Chemistry.
Currently, his scientific interests focus on:
- The effect of chemical and spatial confinement, for instance the inner space of carbon nanotubes(CNTs) and zeolites, on the properties and reactivity of guest species.
- Gas storage and flow in nanopores such as those found in some fullerenes and organic crystals.
- Enzyme immobilization in a wide variety of nanostructured materials.
Representative Publications
Highly efficient heterogeneous catalysts for phenol oxidation: Binuclear pyrrolyl-azine metal complexes encapsulated in NaY zeolite
10.1016/j.micromeso.2016.03.003
The Inner Cavity of a Carbon Nanotube as a Chemical Reactor: Effect of Geometry on the Catalysis of a Menshutkin S(N)2 Reaction
10.1021/acs.jpcc.6b08466
A study of interaction potentials for H-2 adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions
10.1007/s00894-014-2194-8
Copper(II)-imida-salen Complexes Encapsulated into NaY Zeolite for Oxidations Reactions
10.1002/ejic.201300656
BN-Doped Graphene and Single-Walled Carbon Nanotubes for the Catalysis of S(N)2 Reactions: Insights from Density Functional Theory Modeling
10.1021/acs.jpca.9b05315
