Programa
09:45 - Apresentação e boas-vindas
09:45 - Apresentação e boas-vindas
10:00 - Computing your way out of experimental problems: a critical perspective, Manuel Melle Franco
10:00 - Computing your way out of experimental problems: a critical perspective, Manuel Melle Franco
10:20 - Surface Plasmons in Single Wall Carbon Nanotubes for Nanoscale Thermometry, an Ab Initio Study, Jaime Oliveira da Silva
10:20 - Surface Plasmons in Single Wall Carbon Nanotubes for Nanoscale Thermometry, an Ab Initio Study, Jaime Oliveira da Silva
10:40 - Use of Density Functional Theory methods in theoretical investigation of Covalent Organic Frameworks, Karol Strutynski
10:40 - Use of Density Functional Theory methods in theoretical investigation of Covalent Organic Frameworks, Karol Strutynski
11:00 - Constantes de velocidade para reações de oxidação de compostos orgânicos na troposfera: a DFT salva o dia? Luís Pedro Viegas
11:00 - Constantes de velocidade para reações de oxidação de compostos orgânicos na troposfera: a DFT salva o dia? Luís Pedro Viegas
11:20 - Density Functional Theory in Heterogeneous Catalysis, José R. B. Gomes
11:20 - Density Functional Theory in Heterogeneous Catalysis, José R. B. Gomes
11:40 -Use of DFT in the Study of Enzymatic Reaction Mechanisms, Sérgio Filipe Sousa
11:40 -Use of DFT in the Study of Enzymatic Reaction Mechanisms, Sérgio Filipe Sousa
12:00 - Almoço
12:00 - Almoço
13:40 - Pressure and Strain-Induced Phase Transitions, Estelina Lora da Silva
13:40 - Pressure and Strain-Induced Phase Transitions, Estelina Lora da Silva
14:00 - Berry: calculating Berry connections from DFT calculations, Ricardo Mendes Ribeiro
14:00 - Berry: calculating Berry connections from DFT calculations, Ricardo Mendes Ribeiro
14:20 - Amostragem eficiente na zona de Brillouin, Carlos Loia Reis
14:20 - Amostragem eficiente na zona de Brillouin, Carlos Loia Reis
14:40 - High-refractive index materials' screening from machine learning and ab initio methods, Pedro Borlido
14:40 - High-refractive index materials' screening from machine learning and ab initio methods, Pedro Borlido
15:00 - Sampling the Whole Materials Space for Novel Superconducting Materials, Tiago Cerqueira
15:00 - Sampling the Whole Materials Space for Novel Superconducting Materials, Tiago Cerqueira
15:20 - High-throughput Design of Magnetocaloric Materials for Energy Applications: MM´X alloys, Nuno Miguel dos Santos Fortunato
15:20 - High-throughput Design of Magnetocaloric Materials for Energy Applications: MM´X alloys, Nuno Miguel dos Santos Fortunato
15:40 - Coffe Break + Sessão Posters
15:40 - Coffe Break + Sessão Posters