Our research group aims to forge new pathways in materials discovery. Our passion lies in the realm of virtual materials, where cutting-edge computational methodologies intersect with materials science to uncover groundbreaking discoveries. We specialize in deciphering the intricacies of a large spectrum of materials, from zero- to three-dimensional structures, including supramolecular systems, renewable-based polymers, metal- and covalent- organic frameworks, silicas and organosilicas, zeolites, MXenes, carbons, conductive proteins, and beyond. At the core of our pursuits lies the fusion of artificial intelligence and multiscale modelling, enabling us to investigate either classic or unexplored materials for multiple applications. We employ advanced algorithms and simulation techniques to establish vital connections between the structure and properties of materials, ultimately allowing us to interpret or predict the behavior of materials.
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"Young Researchers Award" 2023 Winners
13 October 2023
How to Write a Neutron Beamtime Proposal and be Successful!
10 October 2023
Neutrons Used to Deep Dive into the Egyptian Blue Pigment
26 September 2023Members
Projects
Alternative SuperConducting Superlattice (SuperSuper)
Fundação para a Ciência e a TecnologiaPartner
Moiré materials have emerged as a two-dimensional platform with a broad range of states between superconducting and insulating. Despite the remarkable scientific progress, an important bottleneck is the lack of a general and facile approach for the production of moiré materials. SuperSuper is targeted at developing a disruptive straightforward b...Engineered Conductive Proteins for Bioelectronics (E-PROT)
European ComissionPartner
Proteins demonstrate exceptional structural and electrical conduction properties for designing functional materials. The goal of the EU-funded e-Prot project is to rationally design efficient conductive protein systems and produce protein-based conductive structures and materials. This breakthrough relies on a multidisciplinary scientific approa...Exploring layered carbide-nitride systems for ammonia synthesis combining experiment and theory (ORFS-2022-CRG11-5075.2)
Other InternationalCoordinator
FantastiCOF: Fabricating and Implementing Exotic Moiré Materials from Covalent Organic Frameworks (FantastiCOF)
European ComissionPartner
Superconducting devices based on Josephson Junctions (JJs) are among the most versatile devices in superconducting electronics. Yet challenges remain because conventional JJs are created using a variety of materials that have been identified as a source of noise, dissipation and dephasing, and also, that raise compatibility problems dur...Metabolite-activated 3D stem cell differentiation into bone (BetterBone)
Fundação para a Ciência e a TecnologiaCoordinator
Strategies involving mesenchymal stem cell (MSC) osteogenic differentiation have emerged as promising tools in regenerative medicine. These work by either promoting in situ regeneration, or through newly-fabricated tissue grafts, potentially overcoming clinical complications related to more conventional therapies. However, bioengineered ...Redox-active Metal-Organic Frameworks as Electrode Materials for Lithium-Ion Batteries (RedoxMOFs)
Fundação para a Ciência e a TecnologiaCoordinator
One of the main concerns of modern society is reducing its dependence on fossil fuels. Due to their low cost and low environmental impact, electrical energy storage devices are among the most promising alternatives to conventional fossil fuels, as the electricity generated from renewable sources may be efficiently stored. In particular, lithium-...Anion transmembrane transport promoted by drug-like molecules: building a library of anion carriers inspired in Ataluren (PTC124) (PTDC/QEQ-SUP/4283/2014)
Fundação para a Ciência e a TecnologiaCoordinator
Benchmarking cloud computing for large scale computer-aided engineering of dyes for dye-sensitized solar cells (AWS Cloud - Proof of Concept)
Other InternationalPartner
Catalytic oxidation reactions by transition metal complexes confined into mesoporous structured solids (PTDC/QUI/64770/2006)
Fundação para a Ciência e a TecnologiaCoordinator
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)
Fundação para a Ciência e a TecnologiaCoordinator
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)
European ComissionPartner
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...Controlling the length scale through "Chimie Douce": from inorganic functional materials to organic-inorganic hybrids (POCTI/CTM/46780/2002)
Fundação para a Ciência e a TecnologiaCoordinator
Functional Inorganic Materials Chimie Douce Organic-Inorganic Hybrids LuminescenceCreating custom microenvironments for anion complexation in water (DP210100039)
Other InternationalPartner
Creating custom microenvironments for anion complexation in water. This proposal will exploit a new strategy in the design of anion receptors that function in water by employing the microenvironment formed in aggregates of these molecules. The outcome of the project will be a series of new materials designed to selective bind particular anions, ...Dados Inteligentes para Desenhar Inibidores de Corrosão (DataCor)
Fundação para a Ciência e a TecnologiaCoordinator
Delivery vehicles of therapeutic gasotransmitters NO and H2S based on nanoporous materials (PTDC/MED-QUI/28721/2017)
Fundação para a Ciência e a TecnologiaPartner
Development of azacalix(hetero)arene transporters for mediated anionic flux across membranes: a novel approach for studying ionic passive diffusion (PTDC/QUI-QUI/101022/2008)
Fundação para a Ciência e a TecnologiaCoordinator
Transmembrane anion transport Aza-bridged calix(hetero)aromatic receptors Anion binding Supramolecular chemistryDevelopment of High-Resolution 1h Solid-State NMR Methods and Applications on Materials and Molecules of Biological Interest (PTDC/QUI-QUI/100998/2008)
Fundação para a Ciência e a TecnologiaCoordinator
Solid-state NMR spectroscopy High-resolution NMR 1H CRAMPS Ultra-fast MASDíodos emissores de luz (LEDs) branca, inovadores, sintonizáveis e sustentáveis (WINLEDs)
Fundação para a Ciência e a TecnologiaCoordinator
eDYE - Engineering Dyes for Dye-Sensitized Solar Cells (IF/00973/2014)
Fundação para a Ciência e a TecnologiaCoordinator
computational material science;redox-active ligands;photoactivity;aromatic macrocycles;cheap clean energyExploratory Research Project: Mariela Nolasco (IF/01468/2015)
Fundação para a Ciência e a TecnologiaCoordinator
FISHING - Fishing falcipain hit inhibitors from Malaria Boxes: in silico target deconvolution model development and validation (EXPL/QEQ-COM/0927/2013)
Fundação para a Ciência e a TecnologiaCoordinator
Malaria Virtual screening pharmacophore, docking and MD simulations Falcipains inhibitionFunctionalized graphene for quantum technologies (PTDC/FIS-NAN/4662/2014)
Fundação para a Ciência e a TecnologiaPartner
Grafeno; tecnología quânticas; defeitos pontuais paramagnéticas; spin interactionsInclusion of organometallic polymers in cyclodextrins (PTDC/QUI/69302/2006)
Fundação para a Ciência e a TecnologiaCoordinator
organometallic polymers molecular encapsulation X-ray diffraction Theoretical modelationInnovative Products and Technologies from Eucalyptus Project (InPacTus)
Industry NationalPartner
Inpactus, to be developed by the Consortium, aims to develop new solutions, such as cellulosic pulps with innovative features, new paper products with different specificities and functions, tissue paper with innovative properties, new bioproducts, biofuels and other materials obtained from the deconstruction and conversion of forest biomass and ...Intelligent design of mesoporous organosilicas for adsorptive separation processes (PTDC/EQU-EQU/099423/2008)
Fundação para a Ciência e a TecnologiaPartner
Adsorption equilibrium Molecular Simulation Nanoporous Materials Biogas UpgradingIonic liquid-based supports for pre-miRNAs purification targeting Alzheimer's disease (PUREmiRSILs)
Fundação para a Ciência e a TecnologiaPartner
Metalloligands and Coordinatively Unsaturated Metal Centres for the Design of Novel Metal-Organic Frameworks (EXPL/QEQ-QIN/0199/2013)
Fundação para a Ciência e a TecnologiaCoordinator
metal-organic frameworks bimetallic Secondary Building Units SynthesisModeling the synthesis of SILica materials VIA multiscale computer simulations (SILVIA)
Fundação para a Ciência e a TecnologiaCoordinator
Modeling visible-emitting lanthanide complexes for OLED-RGB applications: a computational-experimental approach (PTDC/CTM-NAN/112168/2009)
Fundação para a Ciência e a TecnologiaCoordinator
theoretical modeling lanthanide luminescence intramolecular energy transfer organic-inorganic di-ureasil hybridsMolecular design of novel aza-bridged calixarene receptors for medicinal chemistry: encapsulation of lanthanide ions and chiral resolution of drugs (PTDC/QUI/68582/2006)
Fundação para a Ciência e a TecnologiaCoordinator
Azacalix[2]arene[2]triazine Lanthanide complexes Molecular recognition Enantioselective resolutionMolecular hybrids of polyoxometalates and dipolar organic molecules: synthesis, characterization and determination of non-linear optical properties (POCTI/CTM/37713/2001)
Fundação para a Ciência e a TecnologiaCoordinator
polyoxometalate optical nonlinearity organic/inorganic hybrid nonlinear optical materialsMolecular recognition of phthalate and phthalic acid esters pollutants by ditopic receptors or by cascade dicopper systems (POCI/QUI/56569/2004)
Fundação para a Ciência e a TecnologiaPartner
Molecular recognition macrocycles and cryptands Supramolecular Chemistry phthalate and phthalic acid estersMXenes catalysts for the water gas shift reaction (ForTheShift)
Fundação para a Ciência e a TecnologiaCoordinator
Phase transitions and ferroelectricity in self-assembled peptides nanotubes (TUBITAK)
Fundação para a Ciência e a TecnologiaCoordinator
nanotubos de peptídeos; auto-organização; transições de fase; espectroscopia dielétricaPolymorphism in pharmaceuticals: new insights from NMR Crystallography (EXPL/QEQ-QFI/2078/2013)
Fundação para a Ciência e a TecnologiaCoordinator
Solid-state NMR spectroscopy Polymorphism in active pharmaceutical ingredients NMR Crystallography Dynamic nuclear polarizationProjeto de Investigação Exploratória: Manuel Melle (IF Manuel Melle)
Fundação para a Ciência e a TecnologiaCoordinator
Recycling antimalarials: rational design of novel 8-aminoquinoline analogues with gametocytocidal and blood-schizontocidal activity (PTDC/QUI/65142/2006)
Fundação para a Ciência e a TecnologiaPartner
imidazolidin-4-ones 8-aminoquinolines gametocytocidal blood schizontocidalRedesigning 2D Materials for the Formulation of Semiconducting Inks (2D INK)
European ComissionPartner
2D-INK is targeted at developing inks of novel 2D semiconducting materials for low-cost large-area fabrication processes on insulating substrates through a new methodology, which will exceed the properties of state-of-the-art graphene- and graphene oxide based inks. Achieving this would represent an important step forward in the processing of 2D...Structural and functional studies of the soul/hbp family of heme-binding proteins (PTDC/QUI/64203/2006)
Fundação para a Ciência e a TecnologiaCoordinator
heme binding NMR SOUL/HBP family structure and functionStructural, energetic and catalytic properties of vacancy defects in MXene surfaces (2021.09799.CPCA)
Fundação para a Ciência e a TecnologiaCoordinator
SusPhotoSolutions - Soluções Fotovoltaicas Sustentáveis (SUSPHOTOSOLUTIONS)
Other NationalCoordinator
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)
Fundação para a Ciência e a TecnologiaCoordinator
Hydrogen Separation Membranes Titanosilicates Niobium silicatesThe Chemistry of Things (FCOMP-01-0124-FEDER-016873)
Other NationalCoordinator
A Química das Coisas desvenda a química escondida no nosso dia a dia e mostrar como os desenvolvimentos recentes desta Ciência contribuem para o bem-estar da Sociedade.Theoretical study of silicate chemistry in the synthesis of nanoporous materials (PTDC/QUI-QUI/109914/2009)
Fundação para a Ciência e a TecnologiaCoordinator
Density Functional Theory Mesoporous Silica Molecular Simulation ZeolitesUnitised regenerative fuel cell for efficient renewable energy supply: from materials to device (SAICTPAC/0032/2015)
Fundação para a Ciência e a TecnologiaCoordinator
Energia; Hidrogénio; Pilha de combustível; ElectrolisadorUnveiling the self-healing mechanisms associated with smart nanocontainers (SELMA)
Fundação para a Ciência e a TecnologiaCoordinator
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)
Fundação para a Ciência e a TecnologiaCoordinator
RMN do estado sólido in situ; Captura CO2 e contaminantes a pressão variável; Materiais híbridos inorgânicos-orgânicos; Industrial flue gas streamsWater Nanodrops in Microporous and Inorganic-Organic Hybrid Materials (PTDC/QUI/65805/2006)
Fundação para a Ciência e a TecnologiaCoordinator
Water Clusters Microporous materials Organic-inorganic hybrids NanostructuresPublications
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
Extraction, Characterization, and Use of Carrageenans
In Parappurath Narayanan Sudha (Eds.), Industrial Applications of Marine Biopolymers
Leonel Pereira, Fabiana Soares, Ana Cristina Freitas, Armando C. Duarte, Paulo Ribeiro-Claro
2017, 37-90, Boca Raton, CRC Press.
ISBN:
978-1-498-73148-5
Characterization of Microplastics by Raman Spectroscopy
In Teresa A.P. Rocha-Santos, Armando C. Duarte (Eds.), Characterization and Analysis of Microplastics
Paulo Ribeiro Claro, Mariela M Nolasco, Catarina Araújo
2017, 119-151.
ISBN:
978-0-444-63898-4
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
Calculation of NMR Tensors
In Yuriy A. Abramov (Eds.), Computational Pharmaceutical Solid State Chemistry
L. Mafra, S. M. Santos, M. Sardo, F. Heather
2016, 287-329, John Wiley & Sons, Inc.
ISBN:
978-1-118-70074-7
Chapter 7 - Morphological, Cytological and Chemical Analysis of the Heterosporous Gigartina pistillata
In Leonel Pereira (Eds.), Carrageenans: Sources and Extraction Methods, Molecular Structure, Bioactive Properties and Health Effects
Leonel Pereira and Paulo Ribeiro-Claro
2016, 147-160, Nova Science Publishers.
ISBN:
978-1-63485-534-1
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
A Comparative Analysis of Carrageenans Produced by Underutilized versus Industrially Utilized Macroalgae (Gigartinales, Rhodophyta)
In Se-Kwon Kim; Katarzyna Chojnacka (Eds.), Marine Algae Extracts : Processes, Products, and Applications
Leonel Pereira, Filipa Meireles, Helena T. Abreu, and Paulo J.A. Ribeiro-Claro
2015, 277-294, Weinheim, Wiley-VCH.
ISBN:
978-3-527-33708-8
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
Chapter 7 - Analysis by Vibrational Spectroscopy of Seaweed Polysaccharides with Potential Use in Food, Pharmaceutical, and Cosmetic Industries
Marine Algae: Biodiversity, Taxonomy, Environmental Assessment, and Biotechnology
P. Ribeiro-Claro, L. Pereira
2014, Boca Raton (USA), CRC Press Inc.
ISBN:
978-1-4665-8167-8
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
Unveiling the Mechanism of Hydrotropy: Towards a Sustainable Future
Abranches, DO
2020, supervised by Coutinho, JAP; Shimizu, S.
Efeito magnetoelétrico em compósitos baseados em piezoelétricos monocristalinos
João Vasco Silvestre Vidal
2017, supervised by Nikolai Andreevitch Sobolev , Andrei Leonidovitch Kholkine .
Sistemas aquosos bifásicos constituídos por líquidos iónicos para concentração e purificação de biomarcadores tumorais
Matheus Mendonça Pereira
2017, supervised by Mara Guadalupe Freire Martins , João Manuel Da Costa E Araújo Pereira Coutinho .
Otimização Computacional de Bioadsorventes para a Remoção de Fármacos da Água
José Manuel Santos Pereira
2017, supervised by Maria De Lourdes Gomes Pereira , Tito Trindade , Sabu Thomas .
Search for possible Crystal Strutures of the 9.5GPa C60 Polymer via DFT Methods
Jorge Diogo Marques Laranjeira
2017, supervised by Leonel Marques Vitorino Joaquim.
Transporte Transmembranar de Aniões por Receptores Sintéticos
Margarida Sofia Quintanilha Miranda
2017, supervised by Paula Celeste Da Silva Ferreira .
Estudo do acoplamento Magnetoelétrico em BaTiO3 contendo Fe
Carlos de Oliveira Amorim
2013, supervised by Vitor Brás Sequeira Amaral; Fábio Gabriel Nazário Figueiras.
Molecular modelling of transmembranar transporters for chloride
Igor Oliveira Marques
2011, supervised by Vítor Manuel Sousa Félix.