Human Resources

José Richard Baptista Gomes

E-mail	jrgomes@ua.pt
Telephone	234 401 423
Extension	24 923

Scientific Interests

Use of computers and computational methods in chemistry and in solid state science.

Keywords:

- Molecular Structure
- Gas-phase thermochemistry
- Gas-phase reaction profiles
- Adsorption (chemisorption and physisorption)
- Surface reactions
- Catalysis

Present Research Group

Jose Luis Cagide Fajín (Post-doc researcher; co-supervised by M. Natália D. S. Cordeiro)

Cátia Andreia Silva Teixeira (Post-doc researcher; co-supervised by Paula Gomes)

Renjith S. Pillai (Post-doc researcher; co-supervised by Miguel Jorge)

Gerard Novell-Leruth (Post-doc researcher; co-supervised by Miguel Jorge)

Germán Perez (Post-doc researcher; co-supervised by Miguel Jorge)

Marta L. S. Batista (PhD student; co-supervised by João A. P. Coutinho)

Jordi Toda Calderón (researcher; co-supervised by Miguel Jorge)

Mário Santos (researcher)

Main present collaborators

Prof. Francesc Illas, Universidade de Barcelona

Prof. Paula Gomes, Universidade do Porto

Prof. Natália Cordeiro, Universidade do Porto

Dr. Miguel Jorge, Universidade do Porto

Dr. Luis Mafra, Universidade de Aveiro

Prof. João Coutinho, Universidade de Aveiro

Teaching Activity

Termoquímica: Aulas práticas (disciplina de opção do 3º ano da Licenciatura em Química) Maria das Dores M. C. Ribeiro da Silva, Luís M. N. B. F. Santos, José R. B. Gomes Departamento de Química, Faculdade de Ciências da Universidade do Porto, Fevereiro de 2005.

Present projects

-PTDC/QUI-QUI/117439/2010: Computational Design of New Catalysts for the Water Gas Shift Reaction

-PTDC/QUI-QUI/109914/2009: Theoretical study of silicate chemistry in the synthesis of nanoporous materials

-PTDC/EQU-EQU/100476/2008: Synthesis and characterization of new microporous niobium silicate and titanosilicate membranes and their application to the separation of hydrogen containing mixtures

-PTDC/QUI-QUI/100998/2008: Development of high-resolution 1H solid-state NMR methods and applications on materials and molecules of biological interest

-PTDC/EQU-EQU/099423/2008: Intelligent design of mesoporous organosilicas for adsorptive separation processes

Selected Publications

Full list: http://sweet.ua.pt/~f3963/publications.html

N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads
B. Pérez, C. Teixeira, I. Albuquerque, J. Gut, P. Rosenthal, José R. B. Gomes, M. Prudêncio, P. Gomes, J. Med. Chem., 56 (2013) 556.

Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide
M. Sardo, R. Siegel, S. M. Santos, J. Rocha, José R. B. Gomes, L. Mafra, J. Phys. Chem. A, 116 (2012) 6711.

On the need for spin polarization in heterogeneously catalyzed reactions on non-magnetic metallic surfaces
J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes, F. Illas, J. Chem. Theor. Comput., 8 (2012) 1737.

Unraveling the mechanism of the NO reduction by CO on gold based catalysts
J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes, J. Catal., 289 (2012) 11

Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors
C. Teixeira, J. R. B. Gomes, T. Couesnon, P. Gomes, J. Comput. Aided Mol. Des., 25 (2011) 763.

On the theoretical understanding of the unexpected O₂ activation by nanoporous gold
J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes, Chem. Comm., 47 (2011) 8403.

Slow Release of NO by Microporous Titanosilicate ETS-4
M. L. Pinto, J. Rocha, J. R. B. Gomes, J. Pires, J. Am. Chem. Soc., 133 (2011) 6396.

Falcipains, Plasmodium falciparum cysteine proteases as key drug targets against malaria.
C. Teixeira, J. R. B. Gomes, P. Gomes, Curr. Med. Chem., 18 (2011) 1555.

Descriptors controlling the catalytic activity of metallic surfaces towards water splitting
J. L. C. Fajín, M. N. D. S. Cordeiro, F. Illas, J. R. B. Gomes J. Catal., 276 (2010) 92.

Density functional study of CO and NO adsorption on Ni-doped MgO(100)
R. Valero, J. R. B. Gomes, D. G. Truhlar, F. Illas, J. Chem. Phys. 132 (2010) 104701.

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper
J. L. C. Fajín, M. N. D. S. Cordeiro, F. Illas, J. R. B. Gomes J. Catal., 268 (2009) 131.

Theoretical study on the stability of formylphenol and formylaniline compounds and corresponding radicals: O-H or N-H vs C-H bond dissociation
José R. B. Gomes J. Phys. Chem. A, 113 (2009) 1628.

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
R. Valero, J. R. B. Gomes, D. G. Truhlar, F. Illas, J. Chem. Phys.129 (2008) 124710.

Gas-phase molecular structure and energetics of anionic silicates
J. R. B. Gomes, M. N. D. S. Cordeiro, M. Jorge, Geochim. Cosmochim. Acta 72 (2008) 4421.

Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas
Miguel Jorge, J. R. B. Gomes, M. Natália D. S. Cordeiro, Nigel A. Seaton, J. Am. Chem. Soc., 129 (2007) 15414.

Unanticipated stereoselectivity in the reaction of primaquine alpha-aminoamides with substituted benzaldehydes: computational and experimental study
R. Ferraz, J. R. B. Gomes, E. de Oliveira, R. Moreira, P. Gomes, J. Org. Chem., 72 (2007) 4189.

Adsorption of Ar atoms on the relaxed defect-free TiO2(110) surface
J. R. B. Gomes, J. P. Prates Ramalho, Phys. Rev. B., 71 (2005) 235421.
Paper selected for the Virtual Journal of Nanoscale Science & Technology, vol. 12, iss. 2, July 11, 2005.

Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3 (0001)
J. R. B. Gomes, F. Illas, N. Cruz Hernández, J. F. Sanz, A. Wander, N. M. Harrison, J. Chem. Phys., 116 (2002) 1684.
Paper selected for Catalysts & Catalysed Reactions, issue 4, 2002, #873.

The Structural Relaxation of the alpha-Al2O3(0001) - An Investigation of Potential Errors
J. R. B. Gomes, I. de P.R. Moreira, P. Reinhardt, A. Wander, B. G. Searle, N. M. Harrison, F. Illas, Chem. Phys. Lett., 341 (2001) 412.