CICECO » José R. B. Gomes

Short CV

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

STSM 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

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., in press. [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, in press. [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).

Projects

Publications

Measurement of astaxanthin and squalene diffusivities in compressed liquid ethyl acetate by Taylor-Aris dispersion method

Zezere, B; Silva, JM; Portugal, I; Gomes, JRB; Silva, CM
2020, SEPARATION AND PURIFICATION TECHNOLOGY, 234.
ISBN: 1873-3794

Surface-Enhanced Raman Scattering due to a Synergistic Effect on ZnS and Graphene Oxide

Lopes, JL; Fateixa, S; Estrada, AC; Gouveia, JD; Gomes, JRB; Trindade, T
2020, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23, 12742-12751.
ISBN: 1932-7455

The effect of atomic point charges on adsorption isotherms of CO(2)and water in metal organic frameworks

Sladekova, K; Campbell, C; Grant, C; Fletcher, AJ; Gomes, JRB; Jorge, M
2020, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 26, 5, 663-685.
ISBN: 1572-8757

A computational study of the interaction of C-2 hydrocarbons with CuBTC

Afonso, R; Toda, J; Gomes, JRB; Fischer, M; Campbell, C; Jorge, M
2020, COMPUTATIONAL MATERIALS SCIENCE, 173.
ISBN: 1879-0801

Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure-Activity Relationship Studies

Teixeira, C; Ventura, C; Gomes, JRB; Gomes, P; Martins, F
2020, MOLECULES, 25, 3.
ISBN: 1420-3049

Elucidating Structure-Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning

Galvao, TLP; Novell-Leruth, G; Kuznetsova, A; Tedim, J; Gomes, JRB
2020, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10, 5624-5635.
ISBN: 1932-7455

Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes

Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
2020, ACS CATALYSIS, 10, 9, 5049-5056.

MXenes as promising catalysts for water dissociation

Gouveia, JD; Morales-Garcia, A; Vines, F; Illas, F; Gomes, JRB
2020, APPLIED CATALYSIS B-ENVIRONMENTAL, 260.
ISBN: 1873-3883

MXenes atomic layer stacking phase transitions and their chemical activity consequences

Gouveia, JD; Vines, F; Illas, F; Gomes, JRB
2020, PHYSICAL REVIEW MATERIALS, 4, 5.

Non-ionic hydrophobic eutectics - versatile solvents for tailored metal separation and valorisation

Schaeffer, N; Conceicao, JHF; Martins, MAR; Neves, MC; Perez-Sanchez, G; Gomes, JRB; Papaiconomou, N; Coutinho, JAP
2020, GREEN CHEMISTRY, 22, 9, 2810-2820.
ISBN: 1463-9270

Novel insights into biomass delignification with acidic deep eutectic solvents: a mechanistic study of beta-O-4 ether bond cleavage and the role of the halide counterion in the catalytic performance

Lopes, AMD; Gomes, JRB; Coutinho, JAP; Silvestre, AJD
2020, GREEN CHEMISTRY, 22, 8, 2474-2487.
ISBN: 1463-9270

The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies

Perez-Sanchez, G; Santos, YS; Ferreira, O; Coutinho, JAP; Gomes, JRB; Pinho, SP
2020, JOURNAL OF MOLECULAR LIQUIDS, 310.
ISBN: 1873-3166

Mesoscale model of the synthesis of periodic mesoporous benzene-silica

Gouveia, JD; Perez-Sanchez, G; Santos, SM; Carvalho, AP; Gomes, JRB; Jorge, M
2020, JOURNAL OF MOLECULAR LIQUIDS, 316.
ISBN: 1873-3166

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

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

Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems

Schaeffer, N; Perez-Sanchez, G; Passos, H; Gomes, JRB; Papaiconomou, N; Coutinho, JAP
2019, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 14, 7462-7473.
ISBN: 1463-9084

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

Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions

Gomes, JRB; Vines, F; Illas, F; Fajin, JLC
2019, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 32, 17687-17695.
ISBN: 1463-9084

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

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.

Improving the functionality and performance of AA2024 corrosion sensing coatings with nanocontainers

Galvao, TLP; Sousa, I; Wilhelm, M; Carneiro, J; Oprsal, J; Kukackova, H; Spacek, V; Maia, F; Gomes, JRB; Tedim, J; Ferreira, MGS
2018, CHEMICAL ENGINEERING JOURNAL, 341, 526-538.

Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach

Lourenco, MAO; Ferreira, P; Gomes, JRB
2018, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24, 16686-16694.

New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites

Campbell, C; Gomes, JRB; Fischer, M; Jorge, M
2018, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 12, 3544-3553.

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.

Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studies

Ofoegbu, SU; Galvao, TLP; Gomes, JRB; Tedim, J; Nogueira, HIS; Ferreira, MGS; Zheludkevich, ML
2017, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8, 6113-6129.

Understanding Polymorphic Control of Pharmaceuticals Using lmidazolium-Based Ionic Liquid Mixtures as Crystallization Directing Agents

Martins, ICB; Gomes, JRB; Duarte, MT; Mafra, L
2017, CRYSTAL GROWTH & DESIGN, 17, 2, 428-432.

Thermochemical studies on two alkyl-bulky substituted xanthene derivatives: 9,9-dimethylxanthene and 2,7-di-tert-butyl-9,9-dimethylxanthene

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2017, JOURNAL OF CHEMICAL THERMODYNAMICS, 106, 168-177.

How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides

Galvao, TLP; Neves, CS; Zheludkevich, ML; Gomes, JRB; Tedim, J; Ferreira, MGS
2017, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4, 2211-2220.

Water dissociation on multimetallic catalysts

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2017, APPLIED CATALYSIS B-ENVIRONMENTAL, 218, 199-207.

Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations

Chien, SC; Perez-Sanchez, G; Gomes, JRB; Cordeiro, MNDS; Jorge, M; Auerbach, SM; Monson, PA
2017, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 8, 4564-4575.

Prediction of metallic nanotube reactivity for H2O activation

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2017, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29, 19188-19195.
ISBN: 1463-9084

A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites

Campbell, C; Ferreiro-Rangel, CA; Fischer, M; Gomes, JRB; Jorge, M
2017, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1, 441-458.

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study

Ramalho, JPP; Illas, F; Gomes, JRB
2017, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 3, 2487-2494.
ISBN: 1463-9084

Structure of Chemisorbed CO2 Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling

Mafra, L; Cendak, T; Schneider, S; Wiper, PV; Pires, J; Gomes, JRB; Pinto, ML
2017, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 1, 389-408.

Carbonization of periodic mesoporous phenylene- and biphenylene-silicas for CO2/CH4 separation

Lourenco, MAO; Pinto, ML; Pires, J; Gomes, JRB; Ferreira, P
2017, CARBON, 119, 267-277.
ISBN: 1873-3891

Microwave-assisted N,N-dialkylation of amine-functionalized periodic mesoporous phenylene-silica: An easy and fast way to design materials

Lourenco, MAO; Ferreira, MJG; Sardo, M; Mafra, L; Gomes, JRB; Ferreira, P
2017, MICROPOROUS AND MESOPOROUS MATERIALS, 249, 10-15.
ISBN: 1873-3093

Simple, mono and bifunctional periodic mesoporous organosilicas for removal of priority hazardous substances from water: The case of mercury(II)

Lourenco, MAO; Figueira, P; Pereira, E; Gomes, JRB; Lopes, CB; Ferreira, P
2017, CHEMICAL ENGINEERING JOURNAL, 322, 263-274.
ISBN: 1873-3212

Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory

Kunkel, C; Vines, F; Lourenco, MAO; Ferreira, P; Gomes, JRB; Illas, F
2017, CHEMICAL PHYSICS LETTERS, 671, 161-164.
ISBN: 1873-4448

Energetic and reactivity properties of 9,10-dihydroacridine and diphenylamine: A comparative overview

Freitas, VLS; Gomes, JRB; Liebman, JF; da Silva, MDMCR
2017, JOURNAL OF CHEMICAL THERMODYNAMICS, 115, 276-284.

Periodic mesoporous organosilica with low thiol density - a safer material to trap Hg(II) from water

Figueira, P; Lourenco, MAO; Pereira, E; Gomes, JRB; Ferreira, P; Lopes, CB
2017, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 5, 5, 5043-5053.

Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold

Fajin, JLC; Teixeira, F; Gomes, JRB; Cordeiro, MNDS
2016, 9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014), 11, 127-139.
ISBN: 978-3-662-49221-5; 978-3-662-48793-8

A computational UV-Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution

Galvao, TLP; Kuznetsova, A; Gomes, JRB; Zheludkevich, ML; Tedim, J; Ferreira, MGS
2016, THEORETICAL CHEMISTRY ACCOUNTS, 135, 3.

Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool

Galvao, TLP; Neves, CS; Caetano, APF; Maia, F; Mata, D; Malheiro, E; Ferreira, MJ; Bastos, AC; Salak, AN; Gomes, JRB; Tedim, J; Ferreira, MGS
2016, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 468, 86-94.

Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous Catalysis

Fajin, JLC; Vines, F; Cordeiro, MNDS; Illas, F; Gomes, JRB
2016, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5, 2121-2126.

Insights into CO2 and CH4 Adsorption by Pristine and Aromatic Amine-Modified Periodic Mesoporous Phenylene-Silicas

Lourenco, MAO; Siquet, C; Santos, J; Jorge, M; Gomes, JRB; Ferreira, P
2016, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26, 14236-14245.

Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene-Silica: Periodic DFT Calculations and Gas Adsorption Measurements

Lourenco, MAO; Siquet, C; Sardo, M; Mafra, L; Pires, J; Jorge, M; Pinto, ML; Ferreira, P; Gomes, JRB
2016, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 7, 3863-3875.

Methanol dissociation on bimetallic surfaces: validity of the general Bronsted-Evans-Polanyi relationship for O-H bond cleavage

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2016, RSC ADVANCES, 6, 22, 18695-18702.

Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution

Vaz, RV; Gomes, JRB; Silva, CM
2016, JOURNAL OF SUPERCRITICAL FLUIDS, 107, 630-638.

Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

Perez-Sanchez, G; Chien, SC; Gomes, JRB; Cordeiro, MNDS; Auerbach, SM; Monson, PA; Jorge, M
2016, CHEMISTRY OF MATERIALS, 28, 8, 2715-2727.

Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?

Teixeira, C; Barbault, F; Couesnon, T; Gomes, JRB; Gomes, P; Maurel, F
2016, PLOS ONE, 11, 1.

Why are some cyano-based ionic liquids better glucose solvents than water?

Batista, MLS; Passos, H; Henriques, BJM; Maginn, EJ; Pinho, SP; Freire, MG; Gomes, JRB; Coutinho, JAP
2016, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28, 18958-18970.

Optimization of the time and temperature of the microwave-assisted amination of phenylene-PMO

Lourenco, MAO; Gomes, JRB; Ferreira, P
2015, RSC ADVANCES, 5, 12, 9208-9216.

Evaluation of the GROMOS 56A(CARBO) Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems

Batista, MLS; Perez-Sanchez, G; Gomes, JRB; Coutinho, JAP; Maginn, EJ
2015, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 49, 15310-15319.

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

Pillai, RS; Jorge, M; Gomes, JRB
2015, THEORETICAL CHEMISTRY ACCOUNTS, 134, 4.

Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation

Pillai, RS; Pinto, ML; Pires, J; Jorge, M; Gomes, JRB
2015, ACS APPLIED MATERIALS & INTERFACES, 7, 1, 624-637.

Turning periodic mesoporous organosilicas selective to CO2/CH4 separation: deposition of aluminium oxide by atomic layer deposition

Lourenco, MAO; Silva, RM; Silva, RF; Pinna, N; Pronier, S; Pires, J; Gomes, JRB; Pintof, ML; Ferreira, P
2015, JOURNAL OF MATERIALS CHEMISTRY A, 3, 45, 22860-22867.

Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution

Batista, MLS; Kurnia, KA; Pinho, SP; Gomes, JRB; Coutinho, JAP
2015, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 4, 1567-1578.

Understanding the cation specific effects on the aqueous solubility of amino acids: from mono to polyvalent cations

Tome, LIN; Sousa, CSR; Gomes, JRB; Ferreira, O; Coutinho, JAP; Pinho, SP
2015, RSC ADVANCES, 5, 20, 15024-15034.

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

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2015, CATALYSTS, 5, 1, 3-17.

Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts

Fajin, JLC; Gomes, JRB; Cordeiro, MNDS
2015, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 29, 16537-16551.

Vapor-Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol

Khan, I; Batista, MLS; Carvalho, PJ; Santos, LMNBF; Gomes, JRB; Coutinhot, JAP
2015, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 32, 10287-10303.

Interaction of atmospheric gases with ETS-10: A DFT study

Pillai, RS; Jorge, M; Gomes, JRB
2014, MICROPOROUS AND MESOPOROUS MATERIALS, 190, 38-45.

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

Batista, MLS; Coutinho, JAP; Gomes JRB
2014, Current Physical Chemistry, 4, 2, 151-172.

Characterization of systems of thiophene and benzene with ionic liquids

Batista, MLS; Tome, LIN; Neves, CMSS; Gomes, JRB; Coutinho, JAP
2014, JOURNAL OF MOLECULAR LIQUIDS, 192, 26-31.

Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2014, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 31, 5832-5840.

Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces

Fajin, JLC; Cordeiro, MNDS; Illas, F; Gomes, JRB
2014, JOURNAL OF CATALYSIS, 313, 24-33.

Computational approaches to study adsorption in MOFs with unsaturated metal sites

Fischer, M; Gomes, JRB; Jorge, M
2014, MOLECULAR SIMULATION, 40, 07-Sep, 537-556.

Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2014, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 2, 312-322.

Structural, energetic and reactivity properties of phenoxazine and phenothiazine

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2014, JOURNAL OF CHEMICAL THERMODYNAMICS, 73, 110-120.

Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study

Gomes, JRB; Jorge, M; Gomes, P
2014, JOURNAL OF CHEMICAL THERMODYNAMICS, 73, 121-129.

Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites

Jorge, M; Fischer, M; Gomes, JRB; Siquet, C; Santos, JC; Rodrigues, AE
2014, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53, 40, 15475-15487.

Molecular Simulation of the Adsorption of Methane in Engelhard Titanosilicate Frameworks

Pillai, RS; Gomes, JRB; Jorge, M
2014, LANGMUIR, 30, 25, 7435-7446.

"Recycling" Classical Drugs for Malaria

Teixeira, C; Vale, N; Perez, B; Gomes, A; Gomes, JRB; Gomes, P
2014, CHEMICAL REVIEWS, 114, 22, 11164-11220.

Evidence for the Interactions Occurring Between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic Systems

Tome, LIN; Pereira, JFB; Rogers, RD; Freire, MG; Gomes, JRB; Coutinho, JAP
2014, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 17, 4615-4629.

"Washing-out" ionic liquids from polyethylene glycol to form aqueous biphasic systems

Tome, LIN; Pereira, JFB; Rogers, RD; Freire, MG; Gomes, JRB; Coutinho, JAP
2014, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 6, 2271-2274.

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

Vines, F; Gomes, JRB; Illas, F
2014, CHEMICAL SOCIETY REVIEWS, 43, 14, 4922-4939.

A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2013, STRUCTURAL CHEMISTRY, 24, 2, 661-670.

Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids

Perez-Sanchez, G; Gomes, JRB; Jorge, M
2013, LANGMUIR, 29, 7, 2387-2396.

Role of the organic linker in the early stages of the templated synthesis of PMOs

Futamura, R; Jorge, M; Gomes, JRB
2013, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17, 6166-6169.

A DFT study of the NO dissociation on gold surfaces doped with transition metals

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2013, JOURNAL OF CHEMICAL PHYSICS, 138, 7.

N-Cinnamoylated Chloroquine Analogues as Dual-Stage Antimalarial Leads

Perez, BC; Teixeira, C; Albuquerque, IS; Gut, J; Rosenthal, PJ; Gomes, JRB; Prudencio, M; Gomes, P
2013, JOURNAL OF MEDICINAL CHEMISTRY, 56, 2, 556-567.

Development of Plasmodium falciparum Protease Inhibitors in the Past Decade (2002-2012)

Perez, B; Teixeira, C; Gomes, JRB; Gomes, P
2013, CURRENT MEDICINAL CHEMISTRY, 20, 25, 3049-3068.

DFT Study of the Adsorption of D(L-)Cysteine on Flat and Chiral Stepped Gold Surfaces

Fajin, JLC; Gomes, JRB; Cordeiro, MNDS
2013, LANGMUIR, 29, 28, 8856-8864.

Salting-in with a Salting-out Agent: Explaining the Cation Specific Effects on the Aqueous Solubility of Amino Acids

Tome, LIN; Pinho, SP; Jorge, M; Gomes, JRB; Coutinho, JAP
2013, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 20, 6116-6128.

Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems

Lito, PF; Magalhaes, AL; Gomes, JRB; Silva, CM
2013, JOURNAL OF CHROMATOGRAPHY A, 1290, 1-26.

DFT study on the reaction of O-2 dissociation catalyzed by gold surfaces doped with transition metal atoms

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2013, APPLIED CATALYSIS A-GENERAL, 458, 90-102.

Structures and energetics of organosilanes in the gaseous phase: a computational study

Futamura, R; Jorge, M; Gomes, JRB
2013, THEORETICAL CHEMISTRY ACCOUNTS, 132, 2.

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

Ramalho, JPP; Gomes, JRB; Illas, F
2013, RSC ADVANCES, 3, 32, 13085-13100.

Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies

Perez, B; Antunes, S; Goncalves, LM; Domingos, A; Gomes, JRB; Gomes, P; Teixeira, C
2013, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 27, 9, 823-835.

Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

Toda, J; Fischer, M; Jorge, M; Gomes, JRB
2013, CHEMICAL PHYSICS LETTERS, 587, 7-13.

Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2013, STRUCTURAL CHEMISTRY, 24, 6, 1923-1933.

ENERGETIC AND STRUCTURAL EFFECTS ON OXYGEN OR SULFUR HETEROPOLYCYCLIC COMPOUNDS

Freitas, VLS; da Silva, MDMCR; Gomes, JRB
2013, QUIMICA NOVA, 36, 6, 840-U184.

Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-Resistant Plasmodium falciparum

Perez, B; Teixeira, C; Gut, J; Rosenthal, PJ; Gomes, JRB; Gomes, P
2012, CHEMMEDCHEM, 7, 9, 1537-1540.

Synthesis and thermochemical study of quinoxaline-N-oxides: enthalpies of dissociation of the N-O bond

Viveiros, MLF; Freitas, VLS; Vale, N; Gomes, JRB; Gomes, P; da Silva, MDMCR
2012, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 25, 5, 420-426.

Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: Towards the development of potential dual action antimalarials

Perez, BC; Teixeira, C; Figueiras, M; Gut, J; Rosenthal, PJ; Gomes, JRB; Gomes, P
2012, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 54, 887-899.

Unraveling the mechanism of the NO reduction by CO on gold based catalysts

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2012, JOURNAL OF CATALYSIS, 289, 11-20.

Experimental and computational thermochemical studies of 9-R-xanthene derivatives (R=OH, COOH, CONH2)

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2012, JOURNAL OF CHEMICAL THERMODYNAMICS, 54, 108-117.

Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study

Pessoa, AM; Fajin, JLC; Gomes, JRB; Cordeiro, MNDS
2012, SURFACE SCIENCE, 606, 1-2, 69-77.

On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB; Illas, F
2012, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 5, 1737-1743.

Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution

Tome, LIN; Jorge, M; Gomes, JRB; Coutinho, JAP
2012, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 6, 1831-1842.

Water Dissociation on Bimetallic Surfaces: General Trends

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2012, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 18, 10120-10128.

Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide

Sardo, M; Siegel, R; Santos, SM; Rocha, J; Gomes, JRB; Mafra, L
2012, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 25, 6711-6719.

The Origin of the LCST on the Liquid-Liquid Equilibrium of Thiophene with Ionic Liquids

Batista, MLS; Tome, LIN; Neves, CMSS; Rocha, EM; Gomes, JRB; Coutinho, JAP
2012, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 20, 5985-5992.

Modeling Adsorption in Metal-Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

Fischer, M; Gomes, JRB; Froba, M; Jorge, M
2012, LANGMUIR, 28, 22, 8537-8549.

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

Fajin, JLC; Bruix, A; Cordeiro, MNDS; Gomes, JRB; Illas, F
2012, JOURNAL OF CHEMICAL PHYSICS, 137, 3.

Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors

Teixeira, C; Gomes, JRB; Couesnon, T; Gomes, P
2011, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 25, 8, 763-775.

DFT study on the NO oxidation on a flat gold surface model

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2011, CHEMICAL PHYSICS LETTERS, 503, 1-3, 129-133.

Viral surface glycoproteins, gp120 and gp41, as potential drug targets against HIV-1: Brief overview one quarter of a century past the approval of zidovudine, the first anti-retroviral drug

Teixeira, C; Gomes, JRB; Gomes, P; Maurel, F
2011, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 46, 4, 979-992.

Viral surface glycoproteins, Gp120 and Gp41, as potential drug targets against HIV-1: Brief overview one quarter of a century past the approval of zidovudine, the first anti-retroviral drug (vol 46, pg 979, 2011)

Teixeira, C; Gomes, JRB; Gomes, P; Maurel, F; Barbault, F
2011, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 46, 8, 3541-3541.

Slow Release of NO by Microporous Titanosilicate ETS-4

Pinto, ML; Rocha, J; Gomes, JRB; Pires, J
2011, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 16, 6396-6402.

On the theoretical understanding of the unexpected O-2 activation by nanoporous gold

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2011, CHEMICAL COMMUNICATIONS, 47, 29, 8403-8405.

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

Garrido, NM; Jorge, M; Queimada, AJ; Gomes, JRB; Economou, IG; Macedo, EA
2011, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 38, 17384-17394.

Falcipains, Plasmodium falciparum Cysteine Proteases as Key Drug Targets Against Malaria

Teixeira, C; Gomes, JRB; Gomes, P
2011, CURRENT MEDICINAL CHEMISTRY, 18, 10, 1555-1572.

Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2011, CATALYSTS, 1, 1, 40-51.

DFT study on the reaction of NO oxidation on a stepped gold surface

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2010, APPLIED CATALYSIS A-GENERAL, 379, 1-2, 111-120.

Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

Fajin, JLC; Cordeiro, MNDS; Illas, F; Gomes, JRB
2010, JOURNAL OF CATALYSIS, 276, 1, 92-100.

Molecular energetics of 4-methyldibenzothiophene: An experimental study

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2010, JOURNAL OF CHEMICAL THERMODYNAMICS, 42, 2, 251-255.

Energetic effects of ether and ketone functional groups in 9,10-dihydroanthracene compound

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2010, JOURNAL OF CHEMICAL THERMODYNAMICS, 42, 10, 1248-1254.

Adsorption of Xe atoms on the TiO2(110) surface: A density functional study

Gomes, JRB; Ramalho, JPP; Illas, F
2010, SURFACE SCIENCE, 604, 3-4, 428-434.

Water adsorption and dissociation on the Au(321) stepped surface

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2010, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 946, 1-3, 51-56.

A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes

Freitas, VLS; da Silva, MDMCR; Gomes, JRB
2010, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 946, 1-3, 20-25.

Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(h k l) surfaces

Pessoa, AM; Fajin, JLC; Gomes, JRB; Cordeiro, MNDS
2010, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 946, 1-3, 43-50.

SPECIAL ISSUE Achievements and Challenges of Computational Chemistry in Portugal: Selection of Papers Presented at the Portuguese Society Conference of Physical Chemistry Foreword

Gomes, JRB; Illas, F
2010, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 946, 1-3, 1-1.

Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds

Freitas, VLS; Gomes, JRB; Gales, L; Damas, AM; da Silva, MDMCR
2010, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 55, 11, 5009-5017.

Toward an Understanding of the Aqueous Solubility of Amino Acids in the Presence of Salts: A Molecular Dynamics Simulation Study

Tome, LIN; Jorge, M; Gomes, JRB; Coutinho, JAP
2010, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 49, 16450-16459.

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Valero, R; Gomes, JRB; Truhlar, DG; Illas, F
2010, JOURNAL OF CHEMICAL PHYSICS, 132, 10.

The enthalpies of dissociation of the N-O bonds in two quinoxaline derivatives

Gomes, JRB; Monteiro, AR; Campos, BB; Gomes, P; da Silva, MDMCR
2009, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 22, 1, 17-23.

Energetic studies of two oxygen heterocyclic compounds Xanthone and tetrahydro-gamma-pyrone

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2009, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 97, 3, 827-833.

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

Fajin, JLC; Cordeiro, MNDS; Illas, F; Gomes, JRB
2009, JOURNAL OF CATALYSIS, 268, 1, 131-141.

Combined experimental and computational study of the energetics of methylindoles

da Silva, MAVR; Cabral, JITA; Gomes, JRB
2009, JOURNAL OF CHEMICAL THERMODYNAMICS, 41, 11, 1193-1198.

Revisiting dibenzothiophene thermochemical data: Experimental and computational studies

Freitas, VLS; Gomes, JRB; da Silva, MDMCR
2009, JOURNAL OF CHEMICAL THERMODYNAMICS, 41, 11, 1199-1205.

H-1-H-1 double-quantum CRAMPS NMR at very-fast MAS (nu(R)=35 kHz): A resolution enhancement method to probe H-1-H-1 proximities in solids

Mafra, L; Gomes, JRB; Trebosc, J; Rocha, J; Amoureux, JP
2009, JOURNAL OF MAGNETIC RESONANCE, 196, 1, 88-91.

Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica

Jorge, M; Gomes, JRB; Cordeiro, MNDS; Seaton, NA
2009, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 3, 708-718.

Theoretical Study on the Stability of Formylphenol and Formylaniline Compounds and Corresponding Radicals: O-H or N-H vs C-H Bond Dissociation

Gomes, JRB
2009, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 8, 1628-1634.

2-and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study

Santos, AFLOM; Gomes, JRB; da Silva, MAVR
2009, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 15, 3630-3638.

The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2009, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 20, 8864-8877.

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001) (vol 129, art no 124710, 2008)

Valero, R; Gomes, JRB; Truhlar, DG; Illas, F
2009, JOURNAL OF CHEMICAL PHYSICS, 130, 5.

Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

Fajin, JLC; Illas, F; Gomes, JRB
2009, JOURNAL OF CHEMICAL PHYSICS, 130, 22.

Energetic Studies and Phase Diagram of Thioxanthene

Freitas, VLS; Monte, MJS; Santos, LMNBF; Gomes, JRB; da Silva, MDMCR
2009, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 46, 12988-12994.

Thermochemistry of Bithiophenes and Thienyl Radicals. A Calorimetric and Computational Study

da Silva, MAVR; Santos, AFLOM; Gomes, JRB; Roux, MV; Temprado, M; Jimenez, P; Notario, R
2009, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 41, 11042-11050.

Gas-phase molecular structure and energetics of anionic silicates

Gomes, JRB; Cordeiro, MNDS; Jorge, M
2008, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, 17, 4421-4439.

DFT Study of the CO Oxidation on the Au(321) Surface

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2008, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 44, 17291-17302.

Experimental and Computational Study on the Molecular Energetics of Indoline and Indole

da Silva, MAVR; Cabral, JITA; Gomes, JRB
2008, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 47, 12263-12269.

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

Valero, R; Gomes, JRB; Truhlar, DG; Illas, F
2008, JOURNAL OF CHEMICAL PHYSICS, 129, 12.

José R. B. Gomes

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