Virtual Materials and Artificial Intelligence


foto Germán Pérez-Sánchez

Germán Pérez-Sánchez

Junior Researcher

Molecular dynamics modelling

no photo

Gonçalo Miguel Carvalho da Silva

Junior Researcher
foto José Daniel Lago da Silva Neves Gouveia

José Daniel Lago da Silva Neves Gouveia

Junior Researcher
foto José R. B. Gomes

José R. B. Gomes

Principal Researcher
foto Kais Iben Nassar

Kais Iben Nassar

Post-Doc Fellowship
foto Karol Strutyński

Karol Strutyński

Assistant Researcher
foto Manuel Melle-Franco

Manuel Melle-Franco

Principal Researcher
foto Mariela Martins Nolasco

Mariela Martins Nolasco

Assistant Researcher
foto Mário Jorge César dos Santos

Mário Jorge César dos Santos

Post-Doc Fellowship
foto Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation

Structure and dynamics of amorphous and crystalline systems by computational spectroscopy

no photo

Sergey Pyrlin

Junior Researcher
foto Tiago Luís Pereira Galvão

Tiago Luís Pereira Galvão

Assistant Professor
no photo

Veniero Lenzi

Post-Doc Fellowship
foto Vítor Félix

Vítor Félix

Associate Professor with Aggregation
no photo

Antonio Ribeiro

PhD Student
foto Catarina Araújo

Catarina Araújo

PhD Student
no photo

Clara Alves Ponte

PhD Student
foto Jorge Diogo Marques Laranjeira

Jorge Diogo Marques Laranjeira

PhD Student
no photo

Nuno Fortunato

Research Fellowship
foto Pedro José Monteiro Alves Carriço

Pedro José Monteiro Alves Carriço

Research Fellowship
no photo

Rafael Alexandre Farinha Serrano

MSc Student


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...

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 b...

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 during the f...

MXenes catalysts for the water gas shift reaction (ForTheShift)

Fundação para a Ciência e a TecnologiaCoordinator
The ForTheShi???? project aims to put in place a computational framework to analyze the potential of a new family of two-dimensional (2D) carbides, nitrides, and carbonitrides, with general formula Mn+1XnTx (M is an early transition metal, n=1-5, X is C and/or N, and T are surface terminations as oxo, hydroxy, and/or fluoro groups), the so-calle...

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

Recovery and separation of platinum group metals and rare earth elements from spent automotive catalytic converters (PlatILPlus)

Fundação para a Ciência e a TecnologiaCoordinator
PlatILPlus is an FCT-funded research project that aims to develop eco-friendly yet readily applicable methodologies for the valorization of Spent Automotive Catalytic Converters (SACC) through hydrometallurgical processes. The project focuses on the recovery and separation of Platinum Group Metals (PGM) and Rare Earth Elements (REE) to ...

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-...

Supported Covalent Organic Frameworks for the Monitoring of Pharmaceutical Pollutants (Charm)

Fundação para a Ciência e a TecnologiaPartner

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 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 Luminescence

Creating 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 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

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
Grafeno; tecnología quânticas; defeitos pontuais paramagnéticas; spin interactions

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 (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 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
nanotubos de peptídeos; auto-organização; transições de fase; espectroscopia dielétrica

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

Structural, 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 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
Energia; Hidrogénio; Pilha de combustível; Electrolisador

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
RMN do estado sólido in situ; Captura CO2 e contaminantes a pressão variável; Materiais híbridos inorgânicos-orgânicos; Industrial flue gas streams

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


Inter and intra molecular dynamics in Poly(trimethylene 2,5-furanoate) as revealed by infrared and Broadband Dielectric Spectroscopies

Óscar Gálvez, Óscar Toledano, Francisco Javier Hermoso, A. Linares, Mikel Sanz et al.

2D Layered Bimetallic Phosphorous Trisulfides MIMIIIP2S6 (MI = Cu, Ag; MIII = Sc, V, Cr, In) for Electrochemical Energy Conversion

Filipa M. Oliveira, Jan Paštika, Iva Plutnarová, Vlastimil Mazánek, Karol Strutyński, Manuel Melle-Franco, Zdeněk Sofer, and Rui Gusmão
2023, Small Methods.

One-Step Synthesis of Magnetic Covalent Organic Framework Composite for the Adsorption of Marine Toxin Okadaic Acid

Vanesa Romero, Soraia P. S. Fernandes, Liliana P. L. Gonçalves, Orlando Oliveira, Maria Meledina, Karol Strutyński, Manuel Melle-Franco, Yury V. Kolen’ko, Begoña Espiña, Laura M. Salonen
2023, CrystEngComm, 25, 16.

C60+C60 molecular bonding revisited and expanded

Jorge Laranjeira, Karol Strutyński, Leonel Marques, Emilio Martínez-Núñez, Manuel Melle-Franco
2023, Carbon.

Superconductivity in the doped polymerized fullerite clathrate from first principles

Jorge Laranjeira, Ion Errea, Ɖorđe Dangić, Leonel Marques, Manuel Melle-Franco, Karol Strutyński
2023, physica status solidi (RRL) – Rapid Research Letters.

Magnetic nanosorbents of γ-polyglutamic acid for removing a β-blocker from water

V. Campos; D. G. Marques; J. Nogueira; C. O. Amorim; A. L. Daniel-da-Silva; T. Trindade

Using the SAFT-γ-Mie to Generate Coarse-Grained Force Fields Useable in Molecular Dynamics Simulations: Describing the Micellar Phases of Polyalkylglycols in Aqueous Solutions

Gonçalo M. C. Silva, Germán Pérez-Sanchéz, Diego A. Pantano, Sophie Loehlé, and João A. P. Coutinho
2023, Industrial & Engineering Chemistry Research, 62, 13.

Rationalizing the Design of Pluronics−Surfactant Mixed Micelles through Molecular Simulations and Experiments

Divya Patel, Germán Pérez-Sánchez, Miguel Jorge, Debes Ray, Vinod K. Aswal, Ketan Kuperkar, João A. P. Coutinho, and Pratap Bahadur
2023, Langmuir, 39.

Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery

German Perez-Sanchez, Filipa M. Costa, Gonçalo M.C. Silva, Manuel M. Pineiro, Joao A. P. Coutinho
2023, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 670.

From PEF to PBF: What difference does the longer alkyl chain make a computational spectroscopy study of poly(butylene 2,5-furandicarboxylate)

Mariela M. Nolasco; Leonor C. Rodrigues; Catarina F. Araújo; Mariana M. Coimbra; Paulo Ribeiro-Claro; Pedro D. Vaz; Svemir Rudić; Armando J. D. Silvestre; Chaima Bouyahya; Mustapha Majdoub; Andreia F. Sousa
2022, Frontiers in Chemistry, 10.

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

Characterization of Microplastics by Raman Spectroscopy

In Teresa Rocha-Santos Armando Duarte (Eds.), Characterization and Analysis of Microplastics
Paulo Ribeiro-Claro, Mariela Nolasco, Catarina Araujo
2017, Esevier.
ISBN: 9780444638984

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

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