José R. B. Gomes

Principal Researcher

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Department

  • Chemistry
  • 29.3.34

Research

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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).

Team member of project Exploring layered carbide-nitride systems for ammonia synthesis combining experiment and theory (KAUST, ref. ORFS-2022-CRG11-5075.2).

Principal Investigator of project ForTheShift: MXenes catalysts for the water gas shift reaction (Fundação para a Ciência e a Tecnologia, ref. 2022.02949.PTDC).

 

CONCLUDED

Principal Investigator of project Structural, energetic and catalytic properties of vacancy defects in MXene surfaces (Rede Nacional de Computação Avançada, Call FCT/CPCA/2021/01, Fundação para a Ciência e a Tecnologia, ref. 2021.09799.CPCA).

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)

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:

2024

Natural Polymer-Polyphenol Bioadhesive Coacervate with Stable Wet Adhesion, Antibacterial Activity, and On-Demand Detachment
M. M. A. Sacramento, M. B. Oliveira, José R. B. Gomes, J. Borges, B. R. Freedman, D. J. Mooney, J. M. M. Rodrigues, J. F. Mano
Adv. Healthc. Mater. (2024) 2304587, in press. [open access]

Structural and electronic properties of the titanium carbide MXene with variable sublattice oxygen composition
J. D. Gouveia, José R. B. Gomes
Surf. Interfaces, 46 (2024) 103920. [link]



2023

Multiscale computational approaches towards the understanding of materials
M. Bordonhos, T. L. P. Galvão, José R. B. Gomes, J. D. Gouveia, M. Jorge, M. Lourenço, J. M. Pereira, G. Pérez-Sánchez, M. L. Pinto, C. M. Silva, J. Tedim, B. Zêzere
Adv. Theor. Simul., (2023) 2200628. [open access]

The determining role of Tx species in the catalytic potential of MXenes: water adsorption and dissociation on Mo2CTx
J. D. Gouveia, José R. B. Gomes
Catal. Today, 424 (2023) 113848. [open access]
Special Issue: Commemorative contributions for the 30 years of the Catalysis and Porous Materials Division of the Portuguese Chemical Society (SPQ)

MXene-supported transition metal single-atom catalysts for nitrogen dissociation
J. D. Gouveia, H. Rocha, José R. B. Gomes
Mol. Catal., 547 (2023) 113373. [open access]

Diffusion coefficients of bioactive compounds in sub/supercritical CO2 and CO2/ethanol mixtures from molecular dynamics simulations
B. Zêzere, W. Q. Rios, I. Portugal, C. M. Silva, José R. B. Gomes
J. Mol. Liq., 384 (2023) 122096. [open access]

Polarization-Consistent Force Field for Ketones
M. C. Barrera, J. Cree, José R. B. Gomes, M. Jorge
J. Mol. Liq., 383 (2023) 122070. [open access]
Special Issue: Selective Contributions from the Chemistry Physics and Biology of Colloids and Interfaces

Influence of ethanol parametrization on diffusion coefficients using OPLS-AA force field
B. Zêzere, T. V. B. Fonseca, I. Portugal, M. M. Q. Simões, C. M. Silva, José R. B. Gomes
Int. J. Mol. Sci., 24 (2023) 7316. [open access]

Multicomponent diffusivities in supercritical and liquid ternary systems
B. Zêzere, I. Portugal, José R. B. Gomes, C. M. Silva
J. Supercrit. Fluids, 196 (2023) 105881. [open access]

Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene
J. D. Gouveia, José R. B. Gomes
Mater. Today Chem. 29 (2023) 101441. [open access]

Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations
B. Zêzere, I. Portugal, C. M. Silva, José R. B. Gomes
J. Mol. Liquids, 371 (2023) 121068. [open access]

Salt Effects on the Solubility of Aromatic and Dicarboxylic Amino Acids in Water
M. Aliyeva, P. Brandão, José R. B. Gomes, J. A. P. Coutinho, C. Held, O. Ferreira, S. P. Pinho
J. Chem. Thermodynamics, 177 (2023) 106929. [link]

Main present collaborators

  • National:
    • Professor Carlos Manuel Silva (Universidade de Aveiro);
    • Professor Moisés Luzia Pinto (Instituto Superior Técnico);
    • Professor (Universidade de Aveiro);
    • Professor João Tedim (Universidade de Aveiro).

 

  • International:
    • Professor Francesc Illas (Universidade de Barcelona, Spain);
    • Professor Francesc Viñes (Universidade de Barcelona, Spain);
    • Professor Miguel Jorge (Universidade de Strathclyde, UK).

 

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

Tiago Vieites Branco Fonseca

PhD Student

Projects

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

CoordinatorOther International

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

MXenes catalysts for the water gas shift reaction (ForTheShift)

CoordinatorFundação 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

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

Enhancement of Ethane Selectivity in Ethane-Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks

Pires, J; Fernandes, J; Dedecker, K; Gomes, JRB; Perez-Sanchez, G; Nouar, F; Serre, C; Pinto, ML
2019, ACS APPLIED MATERIALS & INTERFACES, 11, 30, 27410-27421.
ISBN: 1944-8252

A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10

Pillai, RS; Jorge, M; Gomes, JRB
2019, ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 234, 7-8, 483-493.
ISBN: 2196-7105

Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Critical Survey

Afonso, R; Sardo, M; Mafra, L; Gomes, JRB
2019, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 5, 2758-2767.
ISBN: 1520-5851

Pyrolyzed chitosan-based materials for CO2/CH4 separation

Lourenco, MAO; Nunes, C; Gomes, JRB; Pires, J; Pinto, ML; Ferreira, P
2019, CHEMICAL ENGINEERING JOURNAL, 362, 364-374.
ISBN: 1873-3212

Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies

Martins, ICB; Sardo, M; Cendak, T; Gomes, JRB; Rocha, J; Duarte, MT; Mafra, L
2019, MAGNETIC RESONANCE IN CHEMISTRY, 57, 5, 243-255.
ISBN: 1097-458X

Organossílicas mesoporosas periódicas para a purificação de biogás

Lourenço, MAO; Ferreira, P; Gomes, JRB
2018, QUÍMICA - BOL. SOC. PORT. QUIM. 42 (2018) 224-230. , 42, 51, 224.

Mechanism of ionic-liquid-based acidic aqueous biphasic system formation

Schaeffer, N; Passos, H; Gras, M; Mogilireddy, V; Leal, JP; Perez-Sanchez, G; Gomes, JRB; Billard, I; Papaiconomou, N; Coutinho, JAP
2018, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15, 9838-9846.

Amine functionalized porous silica for CO2/CH4 separation by adsorption: Which amine and why

Mafra, L; Cendak, T; Schneider, S; Wiper, PV; Pires, J; Gomes, JRB; Pinto, ML
2018, CHEMICAL ENGINEERING JOURNAL, 336, 612-621.

Modelling the self-assembly of silica-based mesoporous materials

Jorge, M; Milne, AW; Sobek, ON; Centi, A; Perez-Sanchez, G; Gomes, JRB
2018, MOLECULAR SIMULATION, 44, 6, 435-452.

A molecular dynamics framework to explore the structure and dynamics of layered double hydroxides

Perez-Sanchez, G; Galvao, TLP; Tedim, J; Gomes, JRB
2018, APPLIED CLAY SCIENCE, 163, 164-177.

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

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