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CAMD 2015

The first conference on Computational Approaches to Materials Design, CAMD 2015, will be held at the University of Aveiro on 25/26 June 2015. The main idea is to gather both experienced and less experienced researchers in the field, and to create an informal atmosphere for stimulating discussion and sharing of ideas. The conference will consist only of oral contributions on computational approaches ranging from classical to ab initio. The participation is free of charge but registration is required.

Speakers

Confirmed:

Dr. Alexandre C. Bastos Alexandre C. BASTOS
University of Aveiro, PT

Modelling metallic corrosion - An overview with illustrative examples
Dr. Miguel Jorge
Miguel JORGE
University of Strathclyde, UK

Design of porous materials through molecular simulation
Dr. Jorge M. C. Marques
Jorge M. C. MARQUES
University of Coimbra, PT

Atomic clusters from a global optimization perspective
Dr. Tiago L. P. Galvao
Tiago L. P. GALVÃO
University of Aveiro, PT

Why organic corrosion inhibitors inhibit? The case of 2-mercaptobenzothiazole adsorption onto an Al(111) surface
Dr. J. Alexandre M. Pinho da Cruz
J. Alexandre M. PINHO DA CRUZ
University of Aveiro, PT

Multiscale computational modelling of composite materials: A finite element approach
Dr. Jose Coutinho
José COUTINHO
University of Aveiro, PT

Tunable metadopants for semiconductor nanocrystal metasolids
Francesc Vines
Francesc VIÑES
University of Barcelona, ES

Performance of exchange-correlation functionals on transition metals
Andre O. Monteiro
Paulo RIBEIRO CLARO
University of Aveiro, PT

From molecules to molecular materials using a pairwise approach
Jose L. C. Fajin
José L. C. FAJÍN
University of Porto, PT

Computer based design of catalyts for reactions on surfaces
Mariela Nolasco
Mariela NOLASCO
University of Aveiro, PT

Electronic structure assessment of lanthanide complexes: A theoretical-experimental approach
Nuno A. G. Bandeira
Nuno A. G. BANDEIRA
ICIQ - Tarragona, ES

Unveiling the chemistry, stability and magnetic properties of polyoxometalates with the helping hand of DFT
Nuno Araujo
Nuno ARAÚJO
University of Lisbon, PT

Collective dynamics in the presence of external fields
Adria Gil-Mestres
Adrià GIL-MESTRES
University of Lisbon, PT

Trends in the adsorption of 3d transition metal atoms, hydrogen activation and storage onto graphene surfaces
Nuno M. Silvestre
Nuno M. SILVESTRE
University of Lisbon, PT

Mean field modelling of liquid crystals at patterned substrates: from wetting to the controlled assembly of colloidal particle
Andreia Pereira
Andreia PEREIRA
University of Porto, PT

Unveiling the magnetocaloric effect in cancer cells through numerical simulations
Estelina da Silva
Estelina DA SILVA
University of Bath, UK

Ab-initio studies of lattice dynamics and phase transitions of materials
Carlos E. S. Bernardes
Carlos E. S. BERNARDES
University of Lisbon, PT

Probing the structure of solutions using molecular dynamic simulations
Vasumathi Velachi
Vasumathi VELACHI
University of Porto, PT

Molecular dynamics simulation study of structure and hydration properties of mixed-ligand coated nanoparticle at striped phases
Cristovao Dias
Cristovão DIAS
University of Lisbon, PT

Modeling functionalized colloids on substrates
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Program and Location

Location

Amphitheater of the Department of Chemistry, Campus Universitário de Santiago, University of Aveiro.

Program

25th of June
TimeSpeaker / Title
09:15 Registration and Opening Session
10:00 JORGE / Design of porous materials through molecular simulation
10:45 COFFEE BREAK
11:10 PINHO DA CRUZ / Multiscale computational modelling of composite materials: A finite element approach
11:55 PEREIRA / Unveiling the magnetocaloric effect in cancer cells through numerical simulations
12:20 VELACHI / Molecular dynamics simulation study of structure and hydration properties of mixed-ligand coated nanoparticle at striped phases
12:45 BREAK
14:00 MARQUES / Atomic clusters from a global optimization perspective
14:45 ARAÚJO / Collective dynamics in the presence of external fields
15:30 COFFEE BREAK
15:55 BANDEIRA / Unveiling the chemistry, stability and magnetic properties of polyoxometalates with the helping hand of DFT
16:20 VIÑES / Performance of exchange-correlation functionals on transition metals
16:45 FAJÍN / Computer based design of catalyts for reactions on surfaces
17:10 GIL-MESTRES / Trends in the adsorption of 3d transition metal atoms, hydrogen activation and storage onto graphene surfaces
17:35 GALVÃO / Why organic corrosion inhibitors inhibit? The case of 2-mercaptobenzothiazole adsorption onto an Al(111) surface
18:00 RIBEIRO-CLARO / From molecules to molecular materials using a pairwise approach
18:25 "CAMD"
26th of June
TimeSpeaker / Title
09:15 COUTINHO / Tunable metadopants for semiconductor nanocrystal metasolids
10:00 DA SILVA / Ab-initio studies of lattice dynamics and phase transitions of materials
10:45 COFFEE BREAK
11:10 DIAS / Modeling functionalized colloids on substrates
11:55 BERNARDES / Probing the structure of solutions using molecular dynamic simulations
12:20 NOLASCO / Electronic structure assessment of lanthanide complexes: A theoretical-experimental approach
12:45 BREAK
14:00 SILVESTRE / Mean field modelling of liquid crystals at patterned substrates: from wetting to the controlled assembly of colloidal particle
14:45 BASTOS / Modelling metallic corrosion - An overview with illustrative examples
15:30 Closing Session
Organization
Jose R. B. Gomes José R. B. GOMES
University of Aveiro, PT

CICECO - Aveiro Institute of Materials | Research Line #4 (Computing and Modelling)
Catia Teixeira Cátia TEIXEIRA
University of Aveiro, PT

CICECO - Aveiro Institute of Materials | Research Line #4 (Computing and Modelling)
Mirtha Lourenco Mirtha LOURENÇO
University of Aveiro, PT

CICECO - Aveiro Institute of Materials | Research Line #4 (Computing and Modelling)
Pictures