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Aims

The group main objectives and activities rely on the use of quantum, classical or finite element method approaches for the:

- Prediction of porous materials potential for gas adsorption and gas separation;
- Analysis of the catalytic mechanisms and potential activity of solid catalysts in chemical reactions of industrial interest (e.g., water-gas shift);
- Evaluation of the microscopic interaction mechanisms of solvents with lignocellulosic materials, aiming their optimization for industrial application;
- Study of polymorphism in active pharmaceutical ingredients;
- Assessment of magnetism, structure, stability and thermodynamic properties of, among other materials, multiferroic oxides, magnetocaloric and permanent magnets, and graphene;
- Study of the electronic and optical properties of semiconducting 2D materials;
- Investigation of molecular recognition by synthetic and natural biological receptors;
- Design of new dyes for dye-sensitized solar cells;
- Development of computational models able to perform realistic simulations, and tools to coordinate, manage and analyze large batches of calculations simultaneously.
- Predicting the spectra of amorphous and crystalline materials using discrete and periodic DFT calculations.

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Members

foto José R. B. Gomes

José R. B. Gomes

Principal Researcher
foto Mariela Martins Nolasco

Mariela Martins Nolasco

Auxiliary Researcher
foto Paulo Jorge Almeida Ribeiro Claro

Paulo Jorge Almeida Ribeiro Claro

Associate Professor with Aggregation
foto Vítor Félix

Vítor Félix

Associate Professor with Aggregation

Projects

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 solids

Computational 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 theory

Computational 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 material a...

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 Luminescence

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 chemistry

Development 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 MAS

Díodos 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 energy

European network of FURan based chemicals and materials FOR a Sustainable development (FUR4Sustain)

European ComissionCoordinator
Modern society relies on a huge quantity of polymeric materials. However, today, these materials are still almost exclusively based on fossil-resources and evolution to a more sustainable model of development is required. In this perspective, biomass and, in particular carbohydrates from, for example, low value bioma...

Exploratory 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 inhibition

Functionalized graphene for quantum technologies (PTDC/FIS-NAN/4662/2014)

Fundação para a Ciência e a TecnologiaPartner

Inclusion of organometallic polymers in cyclodextrins (PTDC/QUI/69302/2006)

Fundação para a Ciência e a TecnologiaCoordinator
organometallic polymers molecular encapsulation X-ray diffraction Theoretical modelation

Innovative Products and Technologies from Eucalyptus Project (ImPacTus)

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 Upgrading

Ionic 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 Synthesis

Modeling 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 hybrids

Molecular 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 resolution

Molecular 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 materials

Molecular 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 esters

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

Fundação para a Ciência e a TecnologiaCoordinator

Photo-responsive organic-inorganic hybrid multiferroics: A way toward multifunctional electronics (PTDC/CTM-CTM/4044/2020)

Fundação para a Ciência e a TecnologiaCoordinator
Organic-inorganic hybrids Multiferroics Piezoelectricity Ferroelectricity

Polymorphism 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 polarization

Projeto 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 schizontocidal

Redesigning 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...

SGH : Smart Green Homes (Smart Green Homes)

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

Structural 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 function

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 silicates

The 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 Zeolites

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

Fundação para a Ciência e a TecnologiaCoordinator

Unveiling 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

Water 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 Nanostructures

Publications

Multifunctionality in an Ion-Exchanged Porous Metal−Organic Framework

Sérgio M. F. Vilela, Jorge A. R. Navarro, Paula Barbosa, Ricardo F. Mendes, Germán Pérez-Sánchez, Harriott Nowell, Duarte Ananias, Filipe Figueiredo, José R. B. Gomes, João P. C. Tomé, and Filipe A. Almeida Paz
2021, J. Am. Chem. Soc, 143, 1365-1376.

Using coarse-grained molecular dynamics to understand the effect of ionic liquids on the aggregation of Pluronic copolymer solutions

Germán Pérez-Sánchez, Nicolas Schaeffer, André M. Lopes, Jorge F. B. Pereira c and Joao A. P. Coutinho
2021, PCCP, 23, 5824.

Unveiling the phase behavior of CiEj non-ionic surfactants in water through coarse-grained molecular dynamics simulations

Emanuel A. Crespo, Lourdes F. Vega, Germán Pérez-Sánchez and Joao A. P. Coutinho
2021, Soft Matter.

Asymmetric Monomer, Amorphous Polymer? Structure-Property Relationships in 2,4-FDCA and 2,4-PEF

Nolasco, MM; Araujo, CF; Thiyagarajan, S; Rudic, S; Vaz, PD; Silvestre, AJD; Ribeiro-Claro, PJA; Sousa, AF
2020, MACROMOLECULES, 53, 4, 1380-1387.
ISBN: 1520-5835

Understanding the Structure and Dynamics of Nanocellulose-Based Composites with Neutral and Ionic Poly(methacrylate) Derivatives Using Inelastic Neutron Scattering and DFT Calculations

Vilela, C; Freire, CSR; Araujo, C; Rudic, S; Silvestre, AJD; Vaz, PD; Ribeiro-Claro, PJA; Nolasco, MM
2020, MOLECULES, 25, 7.
ISBN: 1420-3049

Efficient Visible-Light-Excitable Eu3+ Complexes for Red Organic Light-Emitting Diodes

Francis, B; Nolasco, MM; Brandao, P; Ferreira, RAS; Carvalho, RS; Cremona, M; Carlos, LD
2020, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2020, 14, 1260-1270.
ISBN: 1099-0682

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