José R. B. Gomes

Principal Researcher

Contact

Department

  • Chemistry
  • 29.3.34

Research

Links

Latest News

Short CV

Researcher ID
ORCID

José obtained his Ph.D. in 2000, University of Porto, in the group of Prof. JAN Ferreira Gomes. In the period 2000-2007, José was a post-doc researcher in Barcelona (Faculty of Chemistry) under supervision of Prof. F. Illas, and in the University of Porto, viz. group of Prof. MAV Ribeiro da Silva. José is a researcher at CICECO, University of Aveiro, since December 2007.

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 Group 6.

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

ON-GOING

Grant Awarding Coordinator of COST Action Computational materials sciences for efficient water splitting with nanocrystals from abundant elements (CA 18234).

Co-principal Investigator of project DataCor - Smart Data to Design Corrosion Inhibitors (Compete 2020, ref. POCI-01-0145-FEDER-030256).

Team member of project Delivery vehicles of therapeutic gasotransmitters NO and H2S based on nanoporous materials (Portugal 2020, ref. PTDC/MED-QUI/28721/2017).

Principal Investigator of project SILVIA - Modeling the synthesis of silica materials via multiscale computer simulations (Programa Operacional Centro 2020, ref. CENTRO-01-0145-FEDER-31002)

 

CONCLUDED

Principal Investigator of project Modeling the synthesis of silica materials with a novel reactive coarse-grained model (RES - Red Española de Supercomputación, ref. QS-2019-2-0034).

Team member of project Dissociation mechanism of water on two-dimensional transition metal carbides (MXenes) (RES - Red Española de Supercomputación, ref. QS-2019-2-0019).

Principal Investigator of project SELMA - Unveiling the self-healing mechanisms associated with smart nanocontainers (Fundação para a Ciência e a Tecnologia, ref. PTDC/QEQ-QFI/4719/2014).

Team member of project Variable pressure solid-state NMR methods to study gas-surface interactions in nanoporous sorbent materials for industrial post/pre-combustion CO2 capture (Fundação para a Ciência e a Tecnologia, ref. PTDC/QEQ-QAN/6373/2014).

Team member of project TUBITAK - Phase transitions and ferroelectricity in self-assembled peptides nanotubes (Fundação para a Ciência e a Tecnologia, ref. TUBITAK/0006/2014).

Team member of project UNIRCELL - Unitised regenerative fuel cell for efficient renewable energy supply: from materials to device (FCT-COMPETE / Programas de Atividades Conjuntas do Portugal 2020, ref. POCI-01-0145-FEDER-016422).

Team member of project SUSPHOTOSOLUTIONS - Soluções Fotovoltaicas Sustentáveis (Programa Operacional Centro 2020, ref. CENTRO-01-0145-FEDER-000005).

Team member of project SGH - Smart Green Homes (Sistema de Incentivos à I&D Empresarial, ref. POCI-01-0247-FEDER-007678).

Participant of project CO adsorption in MXenes (European Commission - HPC-EUROPA3, ref. INFRAIA-2016-1-730897).

Team member of project FISHING - Fishing falcipain hit inhibitors from Malaria Boxes: in silico target deconvolution model development and validation (Fundação para a Ciência e a Tecnologia, ref. EXPL/QEQ-COM/0927/2013).

Principal Investigator of project CODECAT - COmputational DEsign of new CATalysts for the water gas shift reaction (Fundação para a Ciência e a Tecnologia, ref. PTDC/QUI-QUI/117439/2010).

Principal Investigator of project SILICAT - Theoretical Study of Silicate Chemistry in the Synthesis of Nanoporous Materials (Fundação para a Ciência e a Tecnologia, ref. PTDC/QUI-QUI/109914/2009).

Team member of project Development of high-resolution 1H solid-state NMR methods and applications on materials and molecules of biological interest (Fundação para a Ciência e a Tecnologia, ref. PTDC/QUI-QUI/100998/2008).

Team member of project Synthesis and Characterization of New Microporous Niobium Silicate and Titanosilica Membranes and Their Application to the Separation of Hydrogen-containing Mixtures (Fundação para a Ciência e a Tecnologia, ref. PTDC/EQU-EQU/100476/2008).

Team member of project Intelligent Design of Mesoporous Organosilicas for Adsorptive Separation Processes (Fundação para a Ciência e a Tecnologia, ref. PTDC/EQU-EQU/099423/2008).

 

Selected Publications

Full list: http://sweet.ua.pt/jrgomes/publications.html

Most recent publications:

2021

Being positive is not everything - experimental and computational studies on the selectivity of a self-assembled, multiple redox-state, receptor that binds anions with up to picomolar affinities
A. Zubi, H. A Alnafisah, S. Turega, I. Marques, José R. B. Gomes, J. A. Thomas, V. Félix
Chem. Eur. J., in press. [link]

New Force-Field for Organosilicon Molecules in the Liquid Phase
M. Jorge, A. Milne, M. C. Barrera, José R. B. Gomes
ACS Phys. Chem. Au, in press. [open access]

Carbon Capture and Usage by MXenes
R. Morales-Salvador, J. D. Gouveia, Á Morales-García, F. Viñes, José R. B. Gomes, F. Illas
ACS Catal. 11 (2021) 11248. [open access]

Catalytic Reactions for H2 Production on Multimetallic Surfaces: A Review
R. V. Afonso, J. D. Gouveia, José R. B. Gomes
J. Phys. Energy, 3 (2021) 032016. [open access]
Invited Review Article

Concepts, models and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Á. Morales-García, F. Viñes, José R. B. Gomes, F. Illas
Wiley Interdiscip. Rev. Comput. Mol. Sci., 11 (2021) e1530. [link]
Invited Review Article

Exploring periodic mesoporous organosilicas for ethane-ethylene adsorption-separation
M. Bordonhos, M. A. O. Lourenço, José R. B. Gomes, P. Ferreira, Moisés L. Pinto
Micropor. Mesopor. Mat., 310 (2021) 110975. [link]

CO2 and CH4 adsorption on periodic mesoporous organosilica: A DFT study
M. A. O. Lourenço, P. Ferreira, José R. B. Gomes
Mater. Today Commun., 26 (2021) 102088. [link]

Unravelling moisture-induced CO2 chemisorption mechanisms in amine-modified silica sorbents at the molecular scale
M. Sardo, R. Afonso, J. Juźków, M. Pacheco, M. Bordonhos, M. L. Pinto, José R. B. Gomes, L. Mafra
J. Mater. Chem. A, 9 (2021) 5542. [link]

The Ti2CO2 MXene as a nucleobase 2D sensor: a first-principles study
J. D. Gouveia, G. Novell-Leruth, F. Viñes, F. Illas, José R. B. Gomes
Appl. Surf. Sci., 544 (2021) 148946. [link]

Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework
S. M. F. Vilela, J. A. R. Navarro, P. Barbosa, R. F. Mendes, G. Pérez-Sánchez, H. Nowell, D. Ananias, F. Figueiredo, José R. B. Gomes, J. P. C. Tomé, F. A. Almeida Paz
J. Am. Chem. Soc., 143 (2021) 1365. [link]

Diffusion of quercetin in compressed liquid ethyl acetate and ethanol
B. Zêzere, J. Iglésias, I. Portugal, José R. B. Gomes, C. M. Silva
J. Mol. Liquids, 324 (2021) 114714. [link]

Self-Consistent Electrostatic Embedding for Liquid Phase Polarization
M. Jorge, José R. B. Gomes, Andrew W. Milne
J. Mol. Liquids, 322 (2021) 114550. [link]

Revisiting Tracer Liu-Silva-Macedo model for binary diffusion coefficient using the largest database of liquid and supercritical systems
B. Zêzere, I. Portugal, José R. B. Gomes, Carlos M. Silva
J. Supercrit. Fluid., 168 (2021) 105073. [link

 

2020

Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides
G. Novell-Leruth, G. Pérez-Sánchez, T. L. P. Galvão, D. Boiba, P. Syargei, J. Carneiro, J. Tedim, José R. B. Gomes
Appl. Clay Sci., 198 (2020) 105842. [link]

First-principles calculations of the adsorption behavior of amino acids on a titanium carbide MXene
J. D. Gouveia, G. Novell-Leruth, P. Reis, F. Viñes, F.Illas, José R. B. Gomes
ACS Appl. Bio Mater., 3 (2020) 5913. [link]

Mesoscale model of the synthesis of periodic mesoporous benzene-silica
J. D. Gouveia, G. Pérez-Sánchez, S. M. Santos, A. P. Carvalho, José R. B. Gomes, M. Jorge
J. Mol. Liquids, 316 (2020) 113861. [link]

Surface Enhanced Raman Scattering Due to a Synergistic Effect in ZnS and Graphene Oxide
J. Lopes, S. Fateixa, A. Estrada, J. D. Gouveia, José R. B. Gomes, T. Trindade
J. Phys. Chem. C, 124 (2020) 12742. [link]

MXenes atomic layer stacking phase transitions and their chemical activity consequences
J. D. Gouveia, F. Viñes, F.Illas, José R. B. Gomes
Phys. Rev. Materials, 4 (2020) 054003. [link]

Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes
J. D. Gouveia, Á. Morales-García, F. Viñes, José R. B. Gomes, F. Illas
ACS Catal., 10 (2020) 5049. [link]

The Cation Effect on the Solubility of Glycylglycine and N-Acetylglycine in Aqueous Solution: Experimental and Molecular Dynamics Studies
G. Pérez-Sánchez, Y. S. Santos, O. Ferreira, J. A. P. Coutinho, José R. B. Gomes, S. P. Pinho
J. Mol. Liq., 310 (2020) 113044. [link]

Non-ionic hydrophobic eutectics - versatile solvents for tailored metal separation and valorisation
N. Schaeffer, J. H. F. Conceição, M. A. R. Martins, M. C. Neves, G. Pérez-Sánchez, José R. B. Gomes, N. Papaiconomou, J. A. P. Coutinho
Green Chem., 22 (2020) 2810. [link]

Novel insights on biomass delignification with acidic deep eutectic solvents: a mechanistic study of ß-O-4 ether bond cleavage and the role of the halide counterion on the catalytic performance
A. M. da Costa Lopes, José R. B. Gomes, J. A. P. Coutinho, A. Silvestre
Green Chem., 22 (2020) 2474. [link]

Elucidating Structure-Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning
T. L. P. Galvão, G. Novell-Leuth, A. Kuznetsova, J. Tedim, José R. B. Gomes
J. Phys. Chem. C, 124 (2020) 5624. [link]
Virtual Special Issue: Machine Learning in Physical Chemistry

Cinnamic derivatives as antitubercular agents: characterization by quantitative structure-activity relationship studies
C. Teixeira, C. Ventura, José R. B. Gomes, P. Gomes, F. Martins
Molecules, 25 (2020) 456. [link]

A Computational Study of the Interaction of C2 Hydrocarbons with CuBTC
R. Afonso, J. Toda, José R. B. Gomes, M. Fischer, C. Campbell, M. Jorge
Comput. Mater. Sci., 173 (2020) 109438. [link]

The Effect of Atomic Point Charges on Adsorption Isotherms of CO2 and Water in Metal Organic Frameworks
K. Sladekova, C. Campbell, C. Grant, A. J. Fletcher, José R. B. Gomes, M. Jorge
Adsorption, 26 (2020) 663. [link]

MXenes as promising catalysts for water dissociation
J. D. Gouveia, Á. Morales-García, F. Viñes, F. Illas, José R. B. Gomes
Appl. Catal. B.: Environ., 260 (2020) 118191. [link]

Measurement of astaxanthin and squalene diffusivities in compressed liquid ethyl acetate by Taylor-Aris dispersion method
B. Zêzere, J. M. Silva, I. Portugal, José R. B. Gomes, C. M. Silva
Sep. Purif. Technol., 234 (2020) 116046. [link]

 

Main present collaborators

  • National:
    • Prof. Doutor João Paulo Prates Ramalho (Universidade de Évora);
    • Doutor Luís Mafra (Universidade de Aveiro);
    • Doutor Moisés Luzia Pinto (Instituto Superior Técnico);
    • Doutora Paula Ferreira (Universidade de Aveiro);
    • Prof. Doutor João Coutinho (Universidade de Aveiro);
    • Doutor João Tedim (Universidade de Aveiro);
    • Doutor Filipe Figueiredo (Universidade de Aveiro).

 

  • International:
    • Prof. Doutor Francesc Illas (Universidade de Barcelona, Espanha);
    • Doutor Francesc Viñes (Universidade de Barcelona, Espanha);
    • Doutor Miguel Jorge (Universidade de Strathclyde, Reino Unido);
    • Doutor Michael Fischer (Universidade de Bremen, Alemanha).

 

Present Research Group

Researchers:

  • Rui Vieira Afonso (Portugal) – DFT calculations on the interaction of small molecules with solid sorbents..
  • Tiago Luís Pereira Galvão (Portugal) – DFT analysis of the structure and stability of corrosion inhibitors in several substrates. Machine Learning techniques.
  • Gerard Novell-Leruth (Espanha) - DFT calculations and classical MD simulations of the interaction of corrosion inhibitors with different substrates.
  • José Daniel Gouveia (Portugal) – Molecular dynamics simulations of aqueous solutions of silicates. DFT studies of heterogeneous catalytic reactions.

 

Pre-doctoral Researchers:

  • Marcos André Carvalho (Portugal) – co-supervision with Doutor Sérgio Santos, Aveiro. Development of a reactive model for classical molecular dynamcis simulations of the synthesis of porous silica materials.

 

Ph.D. Students:

  • Manon Wilhelm (France) – co-supervision with Dr. João Tedim, Aveiro. DFT studies towards the design of novel electrocatalysts for the water splitting.
  • Mehriban Aliyeva (Azerbaijan) – co-supervision with Prof. Dr. João Coutinho, Aveiro. Molecular dynamics simulations of protein fragments in aqueous solutions.
  • Bruno Zêzere (Portugal) – co-supervision with Prof. Dr. Carlos Silva, Aveiro. Molecular dynamics simulations of the diffusion coefficients of bioactive compounds in supercritical fluids and liquids.
  • Tiago Vieites Branco Fonseca (Portugal) – co-supervision with Prof. Doutor Carlos Silva, Aveiro and com Prof. Mário Quialheiro Simões, Aveiro. Molecular dynamics simulations of the diffusion coefficients of bioactive compounds in supercritical fluids and liquids.
  • Marta Gomes Figueira de Almeida Bordonhos (Portugal) - co-supervision with Prof. Doutor Moisés Luzia Pinto, Lisboa. DFT and GCMC simulations of gas adsorption in porous materials.

 

M. Sc. Students:

  • Maria Beatriz Pedro (Portugal) – co-supervision with Dr. Cátia Teixeira, Porto. Docking and MD simulation of the intercalation of acridine derivatives in DNA.

 

Teaching Activity

Universidade do Porto

1996/97
- "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).

1998/99
- "Tecnologias de Informação e Comunicação", Licenciatura in Chemistry, Faculdade de Ciências da Universidade do Porto (computational laboratory classes, 1 semester).
- "Energia e Organização em Sistemas Biológicos", Licenciatura in Biochemistry, Faculdade de Ciências da Universidade do Porto (computational laboratory classes, 1 semester).

2002-2007
- Seminar (4h) “Aplicação da Química Computacional em Estudos Termoquímicos”, Licenciatura in Chemistry, 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

2015/16
- "Bioinformática e Estrutura Molecular", Licenciaturas in Biochemistry and in Biotechnology (lectures and computational laboratory classes, 1 semester).

2016/17
- "Elementos de Química Física", 1st year students of Licenciaturas and Integrated Masters at the Universidade de Aveiro (experimental laboratory classes, 1 semester).
- "Química Geral", 1st year students of Licenciaturas and Integrated Masters at the Universidade de Aveiro (experimental laboratory classes, 1 semester).

2017/18
- "Química Geral", 1st year students of Licenciaturas and Integrated Masters at the Universidade de Aveiro (experimental laboratory classes, 1 semester).

2018/19
- "Laboratórios de Química Física / Química Orgânica", 3rd year students of of Licenciaturas and Integrated Masters of the Department of Chemistry at the Universidade de Aveiro (experimental laboratory classes, 1 semester).
- "Química Geral", 1st year students of Licenciaturas and Integrated Masters at the Universidade de Aveiro (experimental laboratory classes, 1 semester).

2019/20
- "Laboratórios de Química Física / Química Orgânica", 3rd year students of of Licenciaturas and Integrated Masters of the Department of Chemistry at the Universidade de Aveiro (experimental laboratory classes, 1 semester).
- "Modelação e Computação Científica, 4th year students of the Integrated Master in Computacional Engineering at the Universidade de Aveiro (lectures and hands-on sessions, 1 semester).
- "Química Computacional", 1st year students of the Master in Chemistry at the Universidade de Aveiro (lectures and hands-on sessions, 1 semester).

2020/21
- "Modelação e Computação Científica, 4th year students of the Integrated Master in Computacional Engineering at the Universidade de Aveiro (lectures and hands-on sessions, 1 semester).

Ongoing Supervisions

Kais Iben Nassar

Post-Doc Fellowship

Marta Gomes Figueira de Almeida Bordonhos

PhD Student

Projects

Exploring layered carbide-nitride systems for ammonia synthesis combining experiment and theory (ORFS-2022-CRG11-5075.2)

CoordinatorOther International

MXenes catalysts for the water gas shift reaction (ForTheShift)

CoordinatorFundação para a Ciência e a Tecnologia
The ForTheShi???? project aims to put in place a computational framework to analyze the potential of a new family of two-dimensional (2D) carbides, nitrides, and carbonitrides, with general formula Mn+1XnTx (M is an early transition metal, n=1-5, X is C and/or N, and T are surface terminations as oxo, hydroxy, and/or fluoro groups), the so-calle...

Catalytic oxidation reactions by transition metal complexes confined into mesoporous structured solids (PTDC/QUI/64770/2006)

PartnerFundação para a Ciência e a Tecnologia
Catalysis Transition metal complexes Enantioselective oxidation reactions ordered mesoporous solids

Computational Design of new catalysts for the water gas shift reaction (PTDC/QUI-QUI/117439/2010)

CoordinatorFundação para a Ciência e a Tecnologia
Adsorption Heterogeneous catalysis Reaction(s) at surfaces(s) Density functional theory

Computational materials sciences for efficient water splitting with nanocrystals from abundant elements (COST Action 18234)

Local CoordinatorEuropean Comission
Modern society in Europe needs a source of energy that is generated without harming the environment. The efficiency of renewable energy converting devices such as water splitting with electrochemical cells based on nano-scaled oxides relies on a sensible choice of material components. However, larger scale materi...

Dados Inteligentes para Desenhar Inibidores de Corrosão (DataCor)

PartnerFundação para a Ciência e a Tecnologia

Delivery vehicles of therapeutic gasotransmitters NO and H2S based on nanoporous materials (PTDC/MED-QUI/28721/2017)

PartnerFundação para a Ciência e a Tecnologia

Development of High-Resolution 1h Solid-State NMR Methods and Applications on Materials and Molecules of Biological Interest (PTDC/QUI-QUI/100998/2008)

PartnerFundação para a Ciência e a Tecnologia
Solid-state NMR spectroscopy High-resolution NMR 1H CRAMPS Ultra-fast MAS

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

PartnerFundação para a Ciência e a Tecnologia
Malaria Virtual screening pharmacophore, docking and MD simulations Falcipains inhibition

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

Local CoordinatorFundação para a Ciência e a Tecnologia
Adsorption equilibrium Molecular Simulation Nanoporous Materials Biogas Upgrading

Modeling the synthesis of SILica materials VIA multiscale computer simulations (SILVIA)

PartnerFundação para a Ciência e a Tecnologia

Phase transitions and ferroelectricity in self-assembled peptides nanotubes (TUBITAK)

PartnerFundação para a Ciência e a Tecnologia
nanotubos de peptídeos; auto-organização; transições de fase; espectroscopia dielétrica

Recycling antimalarials: rational design of novel 8-aminoquinoline analogues with gametocytocidal and blood-schizontocidal activity (PTDC/QUI/65142/2006)

Local CoordinatorFundação para a Ciência e a Tecnologia
imidazolidin-4-ones 8-aminoquinolines gametocytocidal blood schizontocidal

SGH : Smart Green Homes (Smart Green Homes)

PartnerIndustry National
The Smart Green Homes (SGH) Project aims to develop integrated product and technology solutions for the households, raising standards of comfort, safety and user satisfaction to a new level and, at the same time, to respond to the problems of sustainability of the Planet, increasing the energy efficiency and reducing the emission of gaseous poll...

Structural, energetic and catalytic properties of vacancy defects in MXene surfaces (2021.09799.CPCA)

CoordinatorFundação para a Ciência e a Tecnologia

SusPhotoSolutions - Soluções Fotovoltaicas Sustentáveis (SUSPHOTOSOLUTIONS)

PartnerOther National

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

PartnerFundação para a Ciência e a Tecnologia
Hydrogen Separation Membranes Titanosilicates Niobium silicates

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

CoordinatorFundação para a Ciência e a Tecnologia
Density Functional Theory Mesoporous Silica Molecular Simulation Zeolites

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

PartnerFundação para a Ciência e a Tecnologia
Energia; Hidrogénio; Pilha de combustível; Electrolisador

Unveiling the self-healing mechanisms associated with smart nanocontainers (SELMA)

CoordinatorFundação para a Ciência e a Tecnologia
Corrosion of metallic substrates is responsible for losses amounting to approximately 3-4% of GNP in developed countries and, therefore, its mitigation will lead to enormous societal benefits. Herewith, we propose a combined computational and experimental study for unveiling the self-healing mechanisms associated with smart nanocontainers (SELMA...

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

PartnerFundação para a Ciência e a Tecnologia
RMN do estado sólido in situ; Captura CO2 e contaminantes a pressão variável; Materiais híbridos inorgânicos-orgânicos; Industrial flue gas streams

Publications

Multiscale Computational Approaches toward the Understanding of Materials

M. Bordonhos, T.L.P. Galvão, J.R.B. Gomes, J.D. Gouveia, M. Jorge, M.A.O. Lourenço, J.M. Pereira, G. Pérez-Sánchez, M.L. Pinto, C.M. Silva, J. Tedim, B. Zêzere
2022, Advanced Theory and Simulations, Advanced Theory Simulations.

Being Positive is Not Everything - Experimental and Computational Studies on the Selectivity of a Self-Assembled, Multiple Redox-State Receptor that Binds Anions with up to Picomolar Affinities

Zubi, A; Alnafisah, HA; Turega, S; Marques, I; Gomes, JRB; Thomas, JA; Felix, V
2022, CHEMISTRY-A EUROPEAN JOURNAL, 28, 5.

CORDATA: an open data management web application to select corrosion inhibitors

Galvao, TLP; Ferreira, I; Kuznetsova, A; Novell-Leruth, G; Song, C; Feiler, C; Lamaka, SV; Rocha, C; Maia, F; Zheludkevich, ML; Gomes, JRB; Tedim, J
2022, NPJ MATERIALS DEGRADATION, 6, 1.

Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol

Zezere, B; Buchgeister, S; Faria, S; Portugal, I; Gomes, JRB; Silva, CM
2022, JOURNAL OF MOLECULAR LIQUIDS, 367.

Electrolyte Effects on the Amino Acid Solubility in Water: Solubilitiesof Glycine,L-Leucine,L-Phenylalanine, andL-Aspartic Acid in SaltSolutions of (Na+,K+,NH4(+))/(Cl-,NO3-)

Aliyeva, M; Brandao, P; Gomes, JRB; Coutinho, JAP; Ferreira, O; Pinho, SP
2022, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 16, 5620-5631.

Layered double hydroxides for corrosion-related applications-Main developments from 20 years of research at CICECO

Tedim, J; Galvao, TLP; Yasakau, KA; Bastos, A; Gomes, JRB; Ferreira, MGS
2022, FRONTIERS IN CHEMISTRY, 10.

Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents

Zezere, B; Portugal, I; Gomes, JRB; Silva, CM
2022, MATERIALS, 15, 18.

Moisture effect on the separation of CO2/CH4 mixtures with amine-functionalised porous silicas

Pacheco, M; Bordonhos, M; Sardo, M; Afonso, R; Gomes, JRB; Mafra, L; Pinto, ML
2022, CHEMICAL ENGINEERING JOURNAL, 443.

Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles

Leruth, GN; Kuznetsova, A; Tedim, J; Gomes, JRB; Galvao, TLP
2022, NANOMATERIALS, 12, 22.

MXenes a la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers

Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
2022, ACS NANO, 16, 8, 12541-12552.

Emerging trends in smart nanocontainers for corrosion applications

In Phuong Nguyen Tri, Trong-On Do, Tuan Anh Nguyen (Eds.), Smart Nanocontainers
T. L. P. Galvão , M. Wilhelm, José R. B. Gomes, J. Tedim
2019, 385-398, Elsevier.
ISBN: 978-0-128-16770-0

Water Gas Shift Reaction Promoted by Bimetallic Catalysts: An Experimental and Theoretical Overview

In Klaus Wandelt (Eds.), Encyclopedia of Interfacial Chemistry - Surface Science and Electrochemistry
J. L. C. Fajín, José R. B. Gomes
2018, 314-318, Elsevier.
ISBN: 978-0-12-809894-3

Gas‐Organic and Gas‐Inorganic Interfacial Effects in Gas/Adsorbent Interactions: The Case of CO2 /CH4 Separation

In M. Delville and A. Taubert (Eds.), Hybrid Organic‐Inorganic Interfaces: Towards Advanced Functional Materials
Lourenço, M. A., Gomes, J. R. and Ferreira, P.
2017, 413-458, Wiley‐VCH Verlag.
ISBN: 978-3-527-34255-6

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

In Keith Hohn (Eds.), Catalysts: What Can We Learn from Computer Simulations?
José L. C. Fajín, M. Natália D. S. Cordeiro and José R. B. Gomes
2016, 3-17, MDPI AG.
ISBN: 978-3-03842-221-1

Making Periodic Mesoporous Organosilicas Functional Materials

In Mahmood Aliofkhazraei (Eds.), Comprehensive Guide for Mesoporous Materials, Volume 4: Application and Commercialization
Paula Ferreira, Cláudia Bispo, Mirtha A. O. Lourenço, José R. B. Gomes, Nicolas Bion, Karine De Oliveira Vigier and François Jérôme
2015, 4, New York, Nova Publishers.
ISBN: 978-1-63482-092-9

Computational studies of reactions on solid catalysts: The O2 dissociation

Recent Research Developments in Surface Science, Vol.2
J. L. C. Fajín, José R. B. Gomes
2014, Kerala, Research Signpost.
ISBN: 978-81-7895-598-8

Density functional treatment of interactions and chemical reactions at surfaces

Density Functional Theory: Principles, Applications and Analysis,
J. R. B. Gomes, J. L. C. Fajín, M. N. D. S. Cordeiro, C. Teixeira, P. Gomes, Renjith S. Pillai, G. Novell-Leruth, J. Toda, M. Jorge,
2013, New York, Nova Science Publishers, Inc.,,.
ISBN: 978-1-62417-955-6

We use cookies for marketing activities and to offer you a better experience. By clicking “Accept Cookies” you agree with our cookie policy. Read about how we use cookies by clicking "Privacy and Cookie Policy".


Privacy and Cookie Policy

Personal data

CICECO-Aveiro Institute of Materials respects your privacy, ensuring confidentiality of personal data you share with the institution through this way, not collecting any personal information about you without your consent, under the terms required by General Data Protection Regulations (RGPD).

The data collected in forms are intended exclusively for processing user requests and will not be used for any other purpose, always safeguarding their confidentiality, under the terms of the protection conferred by the aforementioned regulation.

The collection and processing of data is the responsibility of CICECO and its storage is properly protected, only authorized CICECO employees can access the information within the scope of their functions, always being clear in the respective collection forms the purposes for which they are intended. The remaining issues to be considered in this matter will be handled by the University of Aveiro in accordance with the regime established by the GDPR.

Cookies policy

Cookies are small files with alphanumeric information that are stored on your computer's hard drive by your browser and are intended to improve the user experience and enhance website navigation.

Collection and use of technical information

The cookies used on CICECO are anonymous, and no information about our users that allows their personal identification is stored in them.

The technical information recorded consists of:

  • iP (Internet Protocol) address of the visitor;
  • the type of internet browser used by the website visitor and the respective operating system used;
  • the date and time of the consultation;
  • the pages visited on the site and the documents downloaded
  • The technical information collected is used for statistical purposes only.

Cookies used

Session cookies

These cookies are used to record user preferences, such as the language in which websites are displayed or to maintain authenticated user sessions, and are automatically deleted when the browser is closed.

Persistent cookies

These cookies store information that is needed between sessions. For example, a persistent cookie is set to record that you have been made aware of the cookie policy so that the message regarding this policy is not shown again the next time you visit the website. This cookie remains on the computer until it reaches its expiry date or is deleted by the user.

Data protection

The present privacy policy covers the Information System of the University of Aveiro (SIUA), governed by the General Data Protection Regulations (RGPD) Regulation (EU) No. 2016/679, of April 27th, 2016.

Data Protection Officer

The University of Aveiro has a Data Protection Officer (DPO), who ensures compliance of the processing of personal data with the legislation in force, and is available through the following email address epd@ua.pt.

Close