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.
Dados Inteligentes para Desenhar Inibidores de Corrosão (DataCor)
Delivery vehicles of therapeutic gasotransmitters NO and H2S based on nanoporous materials (PTDC/MED-QUI/28721/2017)
Díodos emissores de luz (LEDs) branca, inovadores, sintonizáveis e sustentáveis (WINLEDs)
Innovative Products and Technologies from Eucalyptus Project (InPacTus)
Ionic liquid-based supports for pre-miRNAs purification targeting Alzheimer's disease (PUREmiRSILs)
Modeling the synthesis of SILica materials VIA multiscale computer simulations (SILVIA)
Anion transmembrane transport promoted by drug-like molecules: building a library of anion carriers inspired in Ataluren (PTC124) (PTDC/QEQ-SUP/4283/2014)
Benchmarking cloud computing for large scale computer-aided engineering of dyes for dye-sensitized solar cells (AWS Cloud - Proof of Concept)
Catalytic oxidation reactions by transition metal complexes confined into mesoporous structured solids (PTDC/QUI/64770/2006)
Computational Design of new catalysts for the water gas shift reaction (PTDC/QUI-QUI/117439/2010)
Controlling the length scale through "Chimie Douce": from inorganic functional materials to organic-inorganic hybrids (POCTI/CTM/46780/2002)
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)
Development of High-Resolution 1h Solid-State NMR Methods and Applications on Materials and Molecules of Biological Interest (PTDC/QUI-QUI/100998/2008)
eDYE - Engineering Dyes for Dye-Sensitized Solar Cells (IF/00973/2014)
Exploratory Research Project: Mariela Nolasco (IF/01468/2015)
FISHING - Fishing falcipain hit inhibitors from Malaria Boxes: in silico target deconvolution model development and validation (EXPL/QEQ-COM/0927/2013)
Functionalized graphene for quantum technologies (PTDC/FIS-NAN/4662/2014)
Inclusion of organometallic polymers in cyclodextrins (PTDC/QUI/69302/2006)
Intelligent design of mesoporous organosilicas for adsorptive separation processes (PTDC/EQU-EQU/099423/2008)
Metalloligands and Coordinatively Unsaturated Metal Centres for the Design of Novel Metal-Organic Frameworks (EXPL/QEQ-QIN/0199/2013)
Modeling visible-emitting lanthanide complexes for OLED-RGB applications: a computational-experimental approach (PTDC/CTM-NAN/112168/2009)
Molecular design of novel aza-bridged calixarene receptors for medicinal chemistry: encapsulation of lanthanide ions and chiral resolution of drugs (PTDC/QUI/68582/2006)
Molecular hybrids of polyoxometalates and dipolar organic molecules: synthesis, characterization and determination of non-linear optical properties (POCTI/CTM/37713/2001)
Molecular recognition of phthalate and phthalic acid esters pollutants by ditopic receptors or by cascade dicopper systems (POCI/QUI/56569/2004)
Phase transitions and ferroelectricity in self-assembled peptides nanotubes (TUBITAK)
Polymorphism in pharmaceuticals: new insights from NMR Crystallography (EXPL/QEQ-QFI/2078/2013)
Recycling antimalarials: rational design of novel 8-aminoquinoline analogues with gametocytocidal and blood-schizontocidal activity (PTDC/QUI/65142/2006)
Redesigning 2D Materials for the Formulation of Semiconducting Inks (2D INK)
SGH : Smart Green Homes (Smart Green Homes)
Structural and functional studies of the soul/hbp family of heme-binding proteins (PTDC/QUI/64203/2006)
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)
The Chemistry of Things (FCOMP-01-0124-FEDER-016873)
Theoretical study of silicate chemistry in the synthesis of nanoporous materials (PTDC/QUI-QUI/109914/2009)
Unitised regenerative fuel cell for efficient renewable energy supply: from materials to device (SAICTPAC/0032/2015)
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)
Water Nanodrops in Microporous and Inorganic-Organic Hybrid Materials (PTDC/QUI/65805/2006)
Emerging trends in smart nanocontainers for corrosion applications T. L. P. Galvão , M. Wilhelm, José R. B. Gomes, J. Tedim In Phuong Nguyen Tri, Trong-On Do, Tuan Anh Nguyen (Eds.), Smart Nanocontainers 2019, 385-398. Elsevier.