José Richard Baptista Gomes
  Principal Researcher  
  phone: 234 401 423  
  extension: 24 923  
  departament: Chemistry  
  office: 29.3.34  
  research line:
L1 - Information and Communication Technology
L4 - Computing and Modelling
  research group: G1 - Inorganic Functional Nanomaterials and Organic-Inorganic Hybrids
isi web of knowledgeSM search factor: Gomes, JRB  
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Short CV

Researcher ID

José obtained his Ph.D. in 2000, University of Porto, in the group of Prof. JAN Ferreira Gomes. During 2000, José was a post-doc researcher in Barcelona (Faculty of Chemistry) under supervision of Prof. F. Illas. In the period 2001-2007, was a post-doc researcher, again at the University of Porto, but in the group of Prof. MAV Ribeiro da Silva. Since December 2007, José is a researcher at CICECO, University of Aveiro. José was contracted under the Ciência 2007 programme (2007-2012, Eq. Inv. Aux.), then under laboratory funds (2012-mid 2013, Eq. Inv. Aux.) and recently under the Investigador FCT programme (mid 2013-..., Eq. Inv. Princ.). José is deeply interested in the application of computational chemistry to several different areas, such as, heterogeneous catalysis, materials science, surface science and physical organic chemistry. José got two prizes at the Faculty of Sciences, University of Porto (Teresa da Fonseca,1995, and Mendonça Monteiro, 1994) and has been awarded the 2010 Vicente de Seabra Medal by the Portuguese Chemical Society (SPQ).
José is the coordinator of research group 1, line 1, inorganic functional nanomaterials and organic-inorganic hybrids.

Scientific Interests
Aim: To use computers and computational methods in chemistry and in materials science.
Keywords: Molecular Structure; Gas-phase thermochemistry; Reaction profiles; Adsorption (chemisorption and physisorption); Catalysis
Reactions at Interfaces: Several different computational techniques (quantum mechanical (QM), molecular mechanics (MM), QM/MM, molecular dynamics (MD) or coarse-grained (CG) simulations, docking, 3D-QSAR, microkinetic modelling, ...) are being used to analyze the interactions and reactions of adsorbates (in gaseous or in solution) with materials or enzymes. The calculations are being used to interpret experimental results obtained for heterogeneous catalysis at pure metallic, bimetallic or metal supported surfaces, to design new compounds with capability to inhibit falcipains and to understand the templated condensation of silica in the synthesis of periodic mesoporous (organo)silicas (PMO or PMS materials).

Adsorption of Gases in Porous Materials: Predictions of equilibrium adsorption and permeabilities for pure- and multi-components on porous materials (some synthesized at CICECO, e.g. PMO materials) are being obtained from grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The isotherms are compared with experimentally measured curves in order to improve the models. The idea is to find/optimize materials for gas separation (propane/propylene; CO2/CH4; ...). Density functional theory (DFT) is also being employed to analyze specific gas-substrate interactions.

Interactions of Ionic Liquids with (Bio)organics: The liquid-liquid equilibrium and solubility behaviors of mixtures of ionic liquids and (bio)organic molecules are being analyzed by density functional theory (DFT) and by molecular dynamics (MD) simulations. These studies are being conducted in collaboration with experimental work (nuclear magnetic resonance shifts, density measurements, excess volumes, etc.) performed at CICECO. The computational techniques are being employed to analyze which are the preferred interactions between the constituting species.
Scientific projects


-P2020-PTDC/QEQ-QFI/4719/2014: SELMA - Unveiling the self-healing mechanisms associated with smart nanocontainers.

-P2020-PTDC/QEQ-QAN/6373/2014: Variable pressure solid-state NMR methods to study gas-surface interactions in nanoporous sorbent materials for industrial post/pre-combustion CO2 capture.

-TUBITAK/0006/2014: Phase transitions and ferroelectricity in self-assembled peptides nanotubes

-SAICTPAC/0032/2015: Unitised regenerative fuel cell for efficient renewable energy supply: from materials to device



-EXPL/QUI-COM/0927/2013: FISHING - Fishing falcipain hit inhibitors from Malaria Boxes: in silico target deconvolution model development and validation.

-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:

Most recent publications:


Selectivity for CO2 over CH4 on a Functionalized Periodic Mesoporous Phenylene-Silica Explained by Transition State Theory
C. Kunkel, F. Viñes, M. A. O. Lourenço, P. Ferreira, José R. B. Gomes, F. Illas
Chem. Phys. Lett., 671 (2017) 161. [link]

Understanding polymorphic control using imidazolium-based ionic liquid mixtures as crystallization directing agents
Inês C. B. Martins, José R. B. Gomes, M. T. Duarte, L. Mafra
Cryst. Growth Des., 17 (2017) 428. [link]

How DFT Surface Energies May Explain the Morphology of Particles, Nanosheets and Conversion Films based on Layered Double Hydroxides
T. L. P. Galvão, C. Neves, M. L. Zheludkevich, José R. B. Gomes, J. Tedim, M. G. S. Ferreira
J. Phys. Chem. C, accepted for publication. [link]

Adsorption of CO on the Rutile TiO2(110) Surface: A Dispersion-Corrected Density Functional Theory Study
J. P. Prates Ramalho, F. Illas, José R. B. Gomes
Phys. Chem. Chem. Phys., 19 (2017) 2487. [link]

The structure of chemisorbed CO2 species in amine-functionalized mesoporous silicas studied by solid-state NMR and computer modeling
L. Mafra, T. Čendak, S. Schneider, P. V. Wiper, J. Pires, José R. B. Gomes, M. L. Pinto
J. Am. Chem. Soc. 139 (2017) 389. [link]

A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites
C. Campbell, C. Ferreiro-Rangel, M. Fischer, José R. B. Gomes, M. Jorge
J. Phys. Chem. C 121 (2017) 441. [open access]

Thermochemical studies on two alkyl-bulky substituted xanthene derivatives: 9,9-dimethylxanthene and 2,7-di-tert-butyl-9,9-dimethylxanthene
V. L. S. Freitas, José R. B. Gomes, M. D. M. C. Ribeiro da Silva
J. Chem. Thermodynamics, 106 (2017) 168. [link]


Main present collaborators



Present Research Group



Teaching Activity

Universidade do Porto

- "Introdução à Química I", Licenciaturas de Física, de Física e Tecnologia dos Materiais e de Optoelectrónica e Lasers, Faculdade de Ciências da Universidade do Porto (experimental laboratory classes, 1 semester).

- "Tecnologias de Informação e Comunicação", Licenciatura em Química, Faculdade de Ciências da Universidade do Porto (computational laboratory classes, 1 semester).
- "Energia e Organização em Sistemas Biológicos", Licenciatura em Bioquímica, Faculdade de Ciências da Universidade do Porto (computational laboratory classes, 1 semester).

- Seminar (4h) “Aplicação da Química Computacional em Estudos Termoquímicos”, Licenciatura em Química, Faculdade de Ciências da Universidade do Porto.

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


Universidade de Aveiro

- "Bioinformática e Estrutura Molecular", Licenciaturas em Bioquímica e em Biotecnologia ("Visualização e Modelação Molecular" (56 h), computational laboratory and theory, 1 semester)).


- "Elementos de Química Física", Licenciaturas nas áreas das Ciências e das Engenharias da Universidade de Aveiro (experimental laboratory classes, 1 semester).
- "Química Geral", (experimental laboratory classes, 1 semester)

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