Computer Simulation and Multiscale Modeling

Members

foto Carlos Amorim

Carlos Amorim

Assistant Researcher
foto Germán Pérez-Sánchez

Germán Pérez-Sánchez

Junior Researcher
foto Igor Oliveira Marques

Igor Oliveira Marques

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 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 Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation
no photo

Sara Gil Guerrero

Post-Doc Fellowship
foto Tiago Luís Pereira Galvão

Tiago Luís Pereira Galvão

Junior Researcher
foto Vítor Félix

Vítor Félix

Associate Professor with Aggregation
no photo

Antonio Ribeiro

PhD Student
foto Catarina Araújo

Catarina Araújo

PhD Student
foto Mariana Matos Coimbra de Almeida

Mariana Matos Coimbra de Almeida

Research Fellowship
no photo

Marta Gomes Figueira de Almeida Bordonhos

PhD Student

Projects

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...

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 scientif...

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...

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

Projeto de Investigação Exploratória: Manuel Melle (IF Manuel Melle)

Fundação para a Ciência e a TecnologiaCoordinator

Redox-active Metal-Organic Frameworks as Electrode Materials for Lithium-Ion Batteries (RedoxMOFs)

Fundação para a Ciência e a TecnologiaCoordinator

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

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

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 (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 bio...

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

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

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

In Silico Evaluation of Enzymatic Tunnels in the Biotransformation of alpha-Tocopherol Esters

Azevedo, TSM; Silva, LKB; Lima, AS; Pereira, MM; Franceschi, E; Soares, CMF
2022, FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 9.

Inducing Single-Handed Helicity in a Twisted Molecular Nanoribbon

Dubey, RK; Melle-Franco, M; Mateo-Alonso, A
2022, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 6, 2765-2774.

Layered double hydroxides for corrosion-related applications-Main developments from 20 years of research at CICECO

Tedim, J; Galvao, TLP; Yasakau, KA; Bastos, A; Gomes, JRB; Ferreira, MGS
2022, FRONTIERS IN CHEMISTRY, 10.

Liquid-liquid equilibrium data for the ternary system based on ionic liquid plus organic solvents + water at 298 K and atmospheric pressure applied in antidepressant partitioning

de Sousa, KM; Lima, TSP; de Souza, RL; Nerli, BB; Pereira, MM; Soares, CMF; Lima, AS
2022, SEPARATION AND PURIFICATION TECHNOLOGY, 278.

Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents

Zezere, B; Portugal, I; Gomes, JRB; Silva, CM
2022, MATERIALS, 15, 18.

Moisture effect on the separation of CO2/CH4 mixtures with amine-functionalised porous silicas

Pacheco, M; Bordonhos, M; Sardo, M; Afonso, R; Gomes, JRB; Mafra, L; Pinto, ML
2022, CHEMICAL ENGINEERING JOURNAL, 443.

Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles

Leruth, GN; Kuznetsova, A; Tedim, J; Gomes, JRB; Galvao, TLP
2022, NANOMATERIALS, 12, 22.

Molecular simulation of methane hydrate growth confined into a silica pore

Fernandez-Fernandez, AM; Conde, MM; Perez-Sanchez, G; Perez-Rodriguez, M; Pineiro, MM
2022, JOURNAL OF MOLECULAR LIQUIDS, 362.

MXenes a la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers

Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
2022, ACS NANO, 16, 8, 12541-12552.

Novel versatile europium and terbium complexes as bioprobes and anticancer agents

Felicio, MR; Vaz, PD; Nunes, CD; Nolasco, MM
2022, NEW JOURNAL OF CHEMISTRY, 46, 44, 21311-21323.

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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