José R. B. Gomes (JRBG) is a Principal Researcher (Investigador FCT) at CICECO-Aveiro Institute of Materials, University of Aveiro, Portugal, where he coordinates the Computing and Modeling research line. His interests include computational studies of the adsorption and reaction of molecules at interfaces, and of the structural and spectroscopic properties of molecular systems.
JRBG was the recipient of the Vicente de Seabra medal (2010) from the Portuguese Chemical Society (SPQ) for the high-quality, originality and autonomy of his scientific research.
JRBG graduated in Chemistry at the Faculty of Sciences University of Porto (FCUP) in 1995 and received the Teresa da Fonseca and the Mendonça Monteiro awards.
Also at FCUP, JRBG completed a PhD degree in Chemistry in 2000 (Thesis: Chemical Processes on Interfaces; Supervisor: Prof. J.A.N.F. Gomes) with 10 papers published from PhD work.
Since his integration in CICECO/Univ. Aveiro in Dec.2007, JRBG launched his own group, now comprising 4 post-doctoral fellows (+2 visitors), 1 researcher holding M.Sc. degree (more details @ http://sweet.ua.pt/jrgomes/), 1 PhD & 2 bachelor students. JRBG completed supervision of 6 post-doc, 5 MSc researchers, 3 PhD and a few undergraduate students, and hosted in his group 3 Ph.D. students and 1 post-doc fellow for complementing their experiments with calculations.
JRBG is currently leading projects SELMA-Unveiling the self-healing mechanisms associated with smart nanocontainers (PTDC/QEQ-QFI/4719/2014) and SILVIA-Modeling the synthesis of SILica materials VIA multiscale computer simulations (PTDC/QUI-QFI/31002/2017), and is the co-principal investigator of DataCor-Smart Data to Design Corrosion Inhibitors (PTDC/QUI-QFI/30256/2017). JRBG participates in several projects as team member and was principal investigator of projects SILICAT, PTDC/QUI-QUI/109914/2009, Feb.2011-Jan.2014, & CODECAT, PTDC/QUI-QUI/117439/2010, Feb.2012-Jan.2015.
JRBG published ca. 200 ISI papers (h-index=34) in the field of computational chemistry, including articles in top journals in the Chemical & Materials Sciences such as Chem. Rev., Chem. Soc. Rev., J. Catal., Chem. Mater., & J. Am. Chem. Soc., co-authored 8 book chapters and was invited to give ca. 20 talks (including 2 plenary lectures) at conferences.
JRBG guest-edited two special issues of the scientific journals Theochem (Elsevier) and Catalysts (MDPI), and is an editorial board member of 3 international scientific journals and, since 2016, is an Associate Editor of RSC Advances (Royal Society of Chemistry).
JRBG evaluates on a regular basis project proposals submitted to the European Commission (Marie Skłodowska-Curie actions) and to the Partnership for Advanced Computing in Europe (PRACE) infrastructure. JRBG reviewed also projects submitted to national funding schemes in Netherlands (NWO), Poland (NCN) and USA (ACS PRF) and PhD/post-doc grants in Portugal (FCT) and UK (RSC NIF).
Together with Jorge Marques, Univ. Coimbra, created (July 2014) and presides (since July 2014) the Group of Computational Chemistry of the Portuguese Chemical Society.
At CICECO, JRBG was the coordinator of Group#1: Inorganic Functional Nanomaterials and Organic-Inorganic Hybrids from Line#1: Nano- and Micro-Structured Materials for Information and Communication Technology in the period 2012-2014. From 2015 onwards, JRBG became coordinator of Line#4, Computer and Modeling, at CICECO (http://www.ciceco.ua.pt/l4/).
RESEARCH INTERESTS IN THE FIELD OF COMPUTER SIMULATION:
Reactions at Interfaces: Quantum and classical approaches (DFT, AIMD, atomistic or coarse-grained MD) are being used to analyze the interactions and reactions of adsorbates (in gaseous or in solution) with materials. The information is used to interpret experimental results obtained for heterogeneous catalysis at pure metallic, bimetallic or metal supported surfaces and to understand the templated condensation of silica in the synthesis of periodic mesoporous (organo)silicas (PMO or PMS materials).
Adsorption of Gases by Porous Materials: Equilibrium adsorption of pure- or multi-components on porous materials (some synthesized at CICECO, e.g. PMO materials) are being predicted from grand canonical Monte Carlo (GCMC) simulations. The isotherms are compared with experimentally measured curves for improving the models. The aim is to find/optimize materials for gas separation (ethane/ethylene; CO2/CH4; ...). DFT is being employed to analyze specific gas-substrate interactions and to ameliorate available adsorbate-adsorbent models.
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 DFT and MD. These studies are being conducted in collaboration with experimental work (chemical shifts, density measurements, excess volumes, phase diagram determinations, etc.) performed at CICECO.