Computing and Modelling


line coordinator

José Richard Baptista Gomes


what we do

Computers are critical in handling huge quantities of data. Their combination with theoretical chemistry and physics methods incorporated into efficient computer codes enables the computation of structures and physico-chemical properties of molecular systems (gases, liquids, and solids) under well-controlled conditions for:
• Investigating systems in different time and length scales (atomic to realistic conditions)
• Predicting and interpreting spectra (optical, vibrational, hyperfine, NMR)
• Analyzing molecular behavior and energetics(adsorption, diffusion, reaction and desorption)
• Understanding the effects of pressure and temperature


selected applications

Gas Adsorption and Separation
Combination of computer approaches for predicting the potential of porous materials for gas adsorption and gas separation.

a   b

Computational analysis of the catalytic mechanisms and potential activity of solid catalysts for chemical reactions of industrial interest (e.g. water-gas shift, Fischer-Tropsch process, etc.).

c   d

Solvent Optimization
Evaluation of the microscopic mechanisms by which solvents interact with lignocellulosic materials aiming their optimization for industrial application.


Connecting Structure with Spectra
Understanding polymorphysm in active pharmaceutical ingredients (APIs) via vibrational assignments using a computation-assisted approach based on the density functional theory.


Corrosion Protection
Application of boundary element methods to predict cathodic protection, galvanic corrosion, electrodeposition and other interfacial processes at electrodes.


Computational study (DFT and Monte Carlo) of the magnetism, structure, stability and thermodynamic properties of several materials including multiferroic oxides, magnetocaloric and permanent magnets, and graphene.

h   i



Electronic Structure Methods
CASTEP, CPMD, CRYSTAL, DFTB+, Gaussian, MOE, NWChem, Quantum Espresso, VASP, Wien-2k.

Force Field Based Methods
Amber, Autodock, GOLD, Gromacs, Gulp, In-house codes, MOE, Music, NAMD, OMEGA, RASPA.

Numerical Simulation Methods
Aspen Plus, BEASY, ESP, FactSage, Geochemists’ Workbench, Mathematica, Matlab, PHREEQC, SIMCA, Visual Minteq, ZView.



Two computing bladesystem clusters with more than 1000 cores based on dual Intel Xeon CPUs, equipped with INFINIBAND connection and redundant storage.


contact us

For additional information regarding the computing and modeling activities at CICECO — Aveiro Institute of Materials, collaboration or consultancy, please feel free to contact us at the e-mail address