Ongoing Supervisions
Projects
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 solidsComputational 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 theoryComputational 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 MASFISHING - 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 inhibitionIntelligent 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 UpgradingModeling 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 dielétricaRecycling 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 schizontocidalStructural, 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 silicatesTheoretical 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 ZeolitesUnitised 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; ElectrolisadorUnveiling 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 streamsPublications
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.
>
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.
>
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.
>
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.
>
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.
>
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.
>
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.
>
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.
>
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.
>
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
>