Symposium R Computational Design for Development of Functional Materials - Synergy Between Theoreticians and Experimentalists

Back

20:00

21:00

Memorial Lecture

ML.1

20:00 - 21:00

4GQN - Materials for a better future

Fernando Galembeck

Room: Cedro

08:15 09:15	Plenary Lecture PL1.1 08:15 - 09:15 4GQP - Molecular Assembly of Peptide based Materials towards Biomedical Application Junbai Li Room: Cedro PL1.1 Molecular Assembly of Peptide based Materials towards Biomedical Application 08:15 - 09:15 Authors: Junbai Li Presenter: Li, J. - Room: Cedro
09:30 10:30	1st Oral Session R.O1.1 09:30 - 10:00 4FX2 - Origami/Kirigami during the Morphology Mapping of Synthetized (Nano)crystals (Invited Lecture) Juan Andrés Room: Jatobá R.O1.1 Origami/Kirigami during the Morphology Mapping of Synthetized (Nano)crystals (Invited Lecture) 09:30 - 10:00 Authors: Juan Andrés Presenter: Andres, J. - Room: Jatobá R.O1.2 10:00 - 10:15 4EAW - Theoretical investigation of the electronic structure of p-BaTiO₃/n-ZnO heterojunction Sergio Ricardo de Lazaro; Luis Henrique da Silveira Lacerda Room: Jatobá R.O1.2 Theoretical investigation of the electronic structure of p-BaTiO₃/n-ZnO heterojunction 10:00 - 10:15 Authors: Sergio Ricardo de Lazaro; Luis Henrique da Silveira Lacerda Presenter: Lazaro, S.R. - Room: Jatobá R.O1.2 10:15 - 10:30 4EJC - Morphology Change of α-AgVO₃and Influences on the Antibacterial Activity: A Theoretical and Experimental Insights Regiane Cristina Oliveira; Camila Cristina de Foggi; Mayara Mondego Teixeira; Juan Andrés; Lourdes Gracia; Elson Longo Room: Jatobá R.O1.2 Morphology Change of α-AgVO₃and Influences on the Antibacterial Activity: A Theoretical and Experimental Insights 10:15 - 10:30 Authors: Regiane Cristina Oliveira; Camila Cristina de Foggi; Mayara Mondego Teixeira; Juan Andrés; Lourdes Gracia; Elson Longo Presenter: Regiane C. de Oliveira - Room: Jatobá
10:30 11:00	Coffee Break
11:00 12:00	2nd Oral Session R.O2.1 11:00 - 11:15 4DXR - Theoretical evidence of magnetoelectric coupling in weak-ferromagnetic and double magnetic ABO₃ (A = Fe, Al, Bi, Pb; B = Fe, Al, V) R3c structures Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Room: Jatobá R.O2.1 Theoretical evidence of magnetoelectric coupling in weak-ferromagnetic and double magnetic ABO₃ (A = Fe, Al, Bi, Pb; B = Fe, Al, V) R3c structures 11:00 - 11:15 Authors: Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Presenter: Lacerda, L.H.S. - Room: Jatobá R.O2.2 11:15 - 11:30 4ECK - Exploring Alloying Effects on Metal Linear Atomic Chains Supported on NiAl (110) Surface: A Computational DFT Study Bruno Fedosse Zornio; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Jatobá R.O2.2 Exploring Alloying Effects on Metal Linear Atomic Chains Supported on NiAl (110) Surface: A Computational DFT Study 11:15 - 11:30 Authors: Bruno Fedosse Zornio; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: Zornio, B. F. - Room: Jatobá R.O2.3 11:30 - 11:45 4EDQ - The Adsorption of CO, NO, and H<sub>2</sub> on PdAu Nanoclusters with 55 Atoms via Density Functional Theory Krys Elly de Araújo Batista; Juarez L. F. Da Silva; Maurício Jeomar Piotrowski Room: Jatobá R.O2.3 The Adsorption of CO, NO, and H<sub>2</sub> on PdAu Nanoclusters with 55 Atoms via Density Functional Theory 11:30 - 11:45 Authors: Krys Elly de Araújo Batista; Juarez L. F. Da Silva; Maurício Jeomar Piotrowski Presenter: BATISTA, K. E. A. - Room: Jatobá R.O2.4 11:45 - 12:00 4GCQ - Combined experimental and ab-initio studies of local properties in Ca₃Mn₂O₇ Pedro Rodrigues; Ivan de Paula Miranda; Samuel S. M. Santos; Armandina Lima Lopes; Lucy V. Credidio Assali; João Pedro Esteves Araujo; Helena Maria Petrilli Room: Jatobá R.O2.4 Combined experimental and ab-initio studies of local properties in Ca₃Mn₂O₇ 11:45 - 12:00 Authors: Pedro Rodrigues; Ivan de Paula Miranda; Samuel S. M. Santos; Armandina Lima Lopes; Lucy V. Credidio Assali; João Pedro Esteves Araujo; Helena Maria Petrilli Presenter: Helena M. Petrilli - Room: Jatobá
12:30 14:00	Lunch
14:00 16:15	3rd Oral Session R.O3.1 14:00 - 14:30 4FFX - Neutrons and Numbers: Studying materials and processes with VISION and VirtuES. Modeling INS data with DFT methods (Invited Lecture) Anibal (Timmy) Ramirez-Cuesta Room: Jatobá R.O3.1 Neutrons and Numbers: Studying materials and processes with VISION and VirtuES. Modeling INS data with DFT methods (Invited Lecture) 14:00 - 14:30 Authors: Anibal (Timmy) Ramirez-Cuesta Presenter: Ramirez-Cuesta, AJ - Room: Jatobá R.O3.2 14:30 - 14:45 4EPQ - Coalescence processes in Ag nanoparticles: insights from molecular dynamics simulation. Giovani Manzeppi Faccin; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Jatobá R.O3.2 Coalescence processes in Ag nanoparticles: insights from molecular dynamics simulation. 14:30 - 14:45 Authors: Giovani Manzeppi Faccin; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: Faccin, G. M. - Room: Jatobá R.O3.3 14:45 - 15:00 4F4R - Structural, dynamic and chemical disorder in GeSi alloys, investigated via Reverse Monte Carlo Analysis of temperature-dependent EXAFS spectra Gustavo de Medeiros Azevedo; Frederico Barros de Souza; Santiago J. A. Figueroa; Antonio Augusto Malfatti Gasperini; Alexandre Magnus Gomes Carvallho Room: Jatobá R.O3.3 Structural, dynamic and chemical disorder in GeSi alloys, investigated via Reverse Monte Carlo Analysis of temperature-dependent EXAFS spectra 14:45 - 15:00 Authors: Gustavo de Medeiros Azevedo; Frederico Barros de Souza; Santiago J. A. Figueroa; Antonio Augusto Malfatti Gasperini; Alexandre Magnus Gomes Carvallho Presenter: Azevedo, G. de M. - Room: Jatobá R.O3.4 15:00 - 15:15 4FZB - The Geochemistry of Natural Hydrogen Formation and Iron cycle Corinne Arrouvel; Alain Prinzhofer Room: Jatobá R.O3.4 The Geochemistry of Natural Hydrogen Formation and Iron cycle 15:00 - 15:15 Authors: Corinne Arrouvel; Alain Prinzhofer Presenter: ARROUVEL, C. - Room: Jatobá R.O3.5 15:15 - 15:30 4GBZ - Energy conversion: a theoretical and experimental approach. Mário Lúcio Moreira; Efracio Mamani Flores; Jesus Lucio Pauli Ururi; Maurício Jeomar Piotrowski; Pedro L. G. Jardim; Cristiane Raubach Ratmann; Sergio da Silva Cava Room: Jatobá R.O3.5 Energy conversion: a theoretical and experimental approach. 15:15 - 15:30 Authors: Mário Lúcio Moreira; Efracio Mamani Flores; Jesus Lucio Pauli Ururi; Maurício Jeomar Piotrowski; Pedro L. G. Jardim; Cristiane Raubach Ratmann; Sergio da Silva Cava Presenter: Mareira, M.L. - Room: Jatobá R.O3.6 15:30 - 15:45 4ECQ - Computational simulations of inorganic core@shell nanotubes Naiara Letícia Marana; Julio Ricardo Sambrano Room: Jatobá R.O3.6 Computational simulations of inorganic core@shell nanotubes 15:30 - 15:45 Authors: Naiara Letícia Marana; Julio Ricardo Sambrano Presenter: Marana, N. L. - Room: Jatobá R.O3.7 15:45 - 16:00 4EG4 - Multiscale molecular simulations of cement Sylvia M Mutisya; James M. de Almeida; Caetano Rodrigues Miranda Room: Jatobá R.O3.7 Multiscale molecular simulations of cement 15:45 - 16:00 Authors: Sylvia M Mutisya; James M. de Almeida; Caetano Rodrigues Miranda Presenter: Miranda, C. R. - Room: Jatobá
16:15 16:45	Coffee Break
16:45 17:45	Plenary Lecture PL2.1 16:45 - 17:45 4GQQ - Soft Magnetic Nanocrystalline Materials for Inductors and Shielding Applications - Optimized for higher Frequencies Christian Polak Room: Cedro PL2.1 Soft Magnetic Nanocrystalline Materials for Inductors and Shielding Applications - Optimized for higher Frequencies 16:45 - 17:45 Authors: Christian Polak Presenter: Polack, C. - Room: Cedro

08:15 09:15	Plenary Lecture PL3.1 08:15 - 09:15 4GQZ - Organic polymers: from electret microphones to energy harvesters Heinz von Seggern Room: Cedro PL3.1 Organic polymers: from electret microphones to energy harvesters 08:15 - 09:15 Authors: Heinz von Seggern Presenter: Heinz von Seggern - Room: Cedro
10:30 11:00	Coffee Break
11:00 12:00	2nd Oral Session R.O2.1 11:00 - 11:15 4FBN - Two-dimensional van der Waals p-n junction of InSe/phosphorene José Eduardo Padilha de Sousa; Roberto Hiroki Miwa; Antônio José Roque da Silva; Adalberto Fazzio; Renato Borges Pontes Room: Jatobá R.O2.1 Two-dimensional van der Waals p-n junction of InSe/phosphorene 11:00 - 11:15 Authors: José Eduardo Padilha de Sousa; Roberto Hiroki Miwa; Antônio José Roque da Silva; Adalberto Fazzio; Renato Borges Pontes Presenter: Padilha, J. E. - Room: Jatobá R.O2.2 11:15 - 11:30 4FMV - Structural descriptors for local disorder in metal oxides: correlations with electronic structure Anderson Reis Albuquerque; Julio Ricardo Sambrano Room: Jatobá R.O2.2 Structural descriptors for local disorder in metal oxides: correlations with electronic structure 11:15 - 11:30 Authors: Anderson Reis Albuquerque; Julio Ricardo Sambrano Presenter: Albuquerque, AR - Room: Jatobá R.O2.3 11:30 - 11:45 4FSB - Two dimensional materials structuraly similar to octa-graphene - a theoretical study Guilherme da Silva Lopes Fabris; Ricardo Paupitz Barbosa dos Santos; Julio Ricardo Sambrano Room: Jatobá R.O2.3 Two dimensional materials structuraly similar to octa-graphene - a theoretical study 11:30 - 11:45 Authors: Guilherme da Silva Lopes Fabris; Ricardo Paupitz Barbosa dos Santos; Julio Ricardo Sambrano Presenter: Ricardo Paupitz - Room: Jatobá R.O2.4 11:45 - 12:00 4GC6 - Tuning the Topological States in Metal-Organic Bilayers Felipe David Lima; Gerson Junior Ferreira; Roberto Hiroki Miwa Room: Jatobá R.O2.4 Tuning the Topological States in Metal-Organic Bilayers 11:45 - 12:00 Authors: Felipe David Lima; Gerson Junior Ferreira; Roberto Hiroki Miwa Presenter: R. H. Miwa - Room: Jatobá
12:30 14:00	Lunch
14:00 16:15	3rd Oral Session R.O3.1 14:00 - 14:30 4F2T - Molecular modeling application to intercalation of organics with pharmaceutical interest in phyllosilicates (Invited Lecture) Ignacio SAINZ-DIAZ Room: Jatobá R.O3.1 Molecular modeling application to intercalation of organics with pharmaceutical interest in phyllosilicates (Invited Lecture) 14:00 - 14:30 Authors: Ignacio SAINZ-DIAZ Presenter: SAINZ-DIAZ, C.I. - Room: Jatobá R.O3.2 14:30 - 14:45 4DND - Energetic of water desanilation through sub-nanometer pores on graphene Walter Orellana Room: Jatobá R.O3.2 Energetic of water desanilation through sub-nanometer pores on graphene 14:30 - 14:45 Authors: Walter Orellana Presenter: ORELLANA, W. - Room: Jatobá R.O3.3 14:45 - 15:00 4DPZ - Prediction of diamond nanothreads from polyaromatic molecules: an ab-initio/classical molecular dynamics study of structural and morphological properties Pedro G. Demingos; André R. Muniz Room: Jatobá R.O3.3 Prediction of diamond nanothreads from polyaromatic molecules: an ab-initio/classical molecular dynamics study of structural and morphological properties 14:45 - 15:00 Authors: Pedro G. Demingos; André R. Muniz Presenter: DEMINGOS, P. G. - Room: Jatobá R.O3.4 15:00 - 15:15 4DQF - Diamond nanothreads: extending the concept to create novel 2-D and 3-D carbon nanostructures Julian Vieira Silveira; André R. Muniz; Pedro G. Demingos Room: Jatobá R.O3.4 Diamond nanothreads: extending the concept to create novel 2-D and 3-D carbon nanostructures 15:00 - 15:15 Authors: Julian Vieira Silveira; André R. Muniz; Pedro G. Demingos Presenter: DEMINGOS, P. G. - Room: Jatobá R.O3.5 15:15 - 15:30 4DSH - Prediction of strain-controlled adhesion in a single-layer Covalent Organic Framework Martha Suarez Villagran; Tiago Botari; John Miller; Leonardo Dantas Machado Room: Jatobá R.O3.5 Prediction of strain-controlled adhesion in a single-layer Covalent Organic Framework 15:15 - 15:30 Authors: Martha Suarez Villagran; Tiago Botari; John Miller; Leonardo Dantas Machado Presenter: MACHADO, L. D. - Room: Jatobá R.O3.6 15:30 - 15:45 4EAJ - Thermal conductivity of GRAPHENE-hBN superlattice ribbons Isaac de Macêdo Félix; Luiz Felipe Cavalcanti Pereira Room: Jatobá R.O3.6 Thermal conductivity of GRAPHENE-hBN superlattice ribbons 15:30 - 15:45 Authors: Isaac de Macêdo Félix; Luiz Felipe Cavalcanti Pereira Presenter: I. M. Felix - Room: Jatobá R.O3.7 15:45 - 16:00 4FAH - Confinement and hydrophilicity effects on geologically relevant fluids in silica nanopores James Moraes de Almeida; Caetano Rodrigues Miranda Room: Jatobá R.O3.7 Confinement and hydrophilicity effects on geologically relevant fluids in silica nanopores 15:45 - 16:00 Authors: James Moraes de Almeida; Caetano Rodrigues Miranda Presenter: James M. de Almeida - Room: Jatobá
16:15 16:45	Coffee Break
16:45 17:45	Plenary Lecture PL4.1 16:45 - 17:45 4GQS - Spectroscopy of collective excitations in oxide heterostructures Bernhard Keimer Room: Cedro PL4.1 Spectroscopy of collective excitations in oxide heterostructures 16:45 - 17:45 Authors: Bernhard Keimer Presenter: Keimer, B. - Room: Cedro

08:15 09:15	Plenary Lecture PL5.1 08:15 - 09:15 4GQT - Materials for the Optimization of Solar Energy Harvesting Carlos F. O. Graeff Room: Cedro PL5.1 Materials for the Optimization of Solar Energy Harvesting 08:15 - 09:15 Authors: Carlos F. O. Graeff Presenter: Graeff, C. F. O - Room: Cedro
10:30 11:00	Coffee Break
11:00 12:30	5th Poster Session P5.R.172 11:00 - 12:30 4FAC - Application of one-dimensional DICTRA simulations to study the formation of Solid lubricant in self lubricating composites. Guilherme Oliveira Neves; Nicolás Araya Rivera; André Vasconcellos Costa e Silva; Cristiano Binder; Aloisio Nelmo Klein Room: Beach lounge P5.R.172 Application of one-dimensional DICTRA simulations to study the formation of Solid lubricant in self lubricating composites. 11:00 - 12:30 Authors: Guilherme Oliveira Neves; Nicolás Araya Rivera; André Vasconcellos Costa e Silva; Cristiano Binder; Aloisio Nelmo Klein Presenter: G.O. Neves - Room: Beach lounge
12:30 14:00	Lunch
16:15 16:45	Coffee Break
16:45 17:45	Plenary Lecture PL6.1 16:45 - 17:45 4GQX - Novel structural and functional materials from biomass via sustainable strategies You-Lo Hsieh Room: Cedro PL6.1 Novel structural and functional materials from biomass via sustainable strategies 16:45 - 17:45 Authors: You-Lo Hsieh Presenter: Hsieh, Y.-L. - Room: Cedro

08:15 09:15	Plenary Lecture PL7.1 08:15 - 09:15 4GQV - Polysaccharide hydrogels: a versatile tool for biomedical and pharmaceutical applications Pietro Matricardi Room: Cedro PL7.1 Polysaccharide hydrogels: a versatile tool for biomedical and pharmaceutical applications 08:15 - 09:15 Authors: Pietro Matricardi Presenter: Matricardi, P. - Room: Cedro
09:30 11:00	6th Poster session P6.R.86 09:30 - 11:00 4FAR - Theorectical Study of Hydrolysis of Esters with Copper (II) Catalysts Nelson Henrique Morgon; Iran Da Luz Sousa Room: Beach lounge P6.R.86 Theorectical Study of Hydrolysis of Esters with Copper (II) Catalysts 09:30 - 11:00 Authors: Nelson Henrique Morgon; Iran Da Luz Sousa Presenter: Morgon, N. H. - Room: Beach lounge P6.R.87 09:30 - 11:00 4EXJ - ONIOM Calculations for the Dissociation of NO₂ and N₂O over Fe-ZSM-5. Nelson Henrique Morgon; Aguinaldo Robinson de Souza Room: Beach lounge P6.R.87 ONIOM Calculations for the Dissociation of NO₂ and N₂O over Fe-ZSM-5. 09:30 - 11:00 Authors: Nelson Henrique Morgon; Aguinaldo Robinson de Souza Presenter: Morgon, N. H. - Room: Beach lounge P6.R.88 09:30 - 11:00 4FT6 - Bilayer graphenylenes and octafunctionalized-biphenylenes Chad Junkermeier; Ricardo Paupitz Barbosa dos Santos Room: Beach lounge P6.R.88 Bilayer graphenylenes and octafunctionalized-biphenylenes 09:30 - 11:00 Authors: Chad Junkermeier; Ricardo Paupitz Barbosa dos Santos Presenter: Ricardo Paupitz - Room: Beach lounge P6.R.89 09:30 - 11:00 4ESW - DFT study of porous single layers derived from inorganic monolayers Guilherme da Silva Lopes Fabris; Naiara Letícia Marana; Julio Ricardo Sambrano Room: Beach lounge P6.R.89 DFT study of porous single layers derived from inorganic monolayers 09:30 - 11:00 Authors: Guilherme da Silva Lopes Fabris; Naiara Letícia Marana; Julio Ricardo Sambrano Presenter: Sambrano, J. R. - Room: Beach lounge P6.R.90 09:30 - 11:00 4ESH - Computational simulations of porous inorganic nanotubes Julio Ricardo Sambrano; Guilherme da Silva Lopes Fabris; Naiara Letícia Marana Room: Beach lounge P6.R.90 Computational simulations of porous inorganic nanotubes 09:30 - 11:00 Authors: Julio Ricardo Sambrano; Guilherme da Silva Lopes Fabris; Naiara Letícia Marana Presenter: Sambrano, J. R. - Room: Beach lounge P6.R.91 09:30 - 11:00 4FEN - Crystallization and crystal growth activation energies in silicate glasses Alisson Mendes Rodrigues; Edgar Dutra Zanotto Room: Beach lounge P6.R.91 Crystallization and crystal growth activation energies in silicate glasses 09:30 - 11:00 Authors: Alisson Mendes Rodrigues; Edgar Dutra Zanotto Presenter: Rodrigues, A. M. - Room: Beach lounge P6.R.92 09:30 - 11:00 4EQD - Topological semimetals in noncentrosymmetric isovalent candidates AX (A = Ta, Nb, Cr, Mo, W; X = As, P, C, Si, Ge, Sn, Pb) Felipe Gollino; CARLOS MERA; Alberico Borges Ferreira da Silva; Adalberto Fazzio Room: Beach lounge P6.R.92 Topological semimetals in noncentrosymmetric isovalent candidates AX (A = Ta, Nb, Cr, Mo, W; X = As, P, C, Si, Ge, Sn, Pb) 09:30 - 11:00 Authors: Felipe Gollino; CARLOS MERA; Alberico Borges Ferreira da Silva; Adalberto Fazzio Presenter: GOLLINO, F. - Room: Beach lounge P6.R.93 09:30 - 11:00 4EQC - Topological semimetals in noncentrosymmetric isovalent candidates AX (A = Ta, Nb, Cr, Mo, W; X = As, P, C, Si, Ge, Sn, Pb) Felipe Gollino; CARLOS MERA; Alberico Borges Ferreira da Silva; Adalberto Fazzio Room: Beach lounge P6.R.93 Topological semimetals in noncentrosymmetric isovalent candidates AX (A = Ta, Nb, Cr, Mo, W; X = As, P, C, Si, Ge, Sn, Pb) 09:30 - 11:00 Authors: Felipe Gollino; CARLOS MERA; Alberico Borges Ferreira da Silva; Adalberto Fazzio Presenter: GOLLINO, F. - Room: Beach lounge P6.R.94 09:30 - 11:00 4EWZ - First-principles investigations of Graphene:hBN in-plane heterostructure hBN and co-doped graphene: energetic and electronic structure trends. Regiane do Nascimento; Ronaldo Junio Campos Batista; David Prendergast; Hélio Chacham Room: Beach lounge P6.R.94 First-principles investigations of Graphene:hBN in-plane heterostructure hBN and co-doped graphene: energetic and electronic structure trends. 09:30 - 11:00 Authors: Regiane do Nascimento; Ronaldo Junio Campos Batista; David Prendergast; Hélio Chacham Presenter: Regiane Nascimento - Room: Beach lounge P6.R.95 09:30 - 11:00 4FSG - A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes Tuanan da Costa Lourenço; Yong Zhang; Luciano Tavares da Costa; Edward Joseph Maginn Room: Beach lounge P6.R.95 A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes 09:30 - 11:00 Authors: Tuanan da Costa Lourenço; Yong Zhang; Luciano Tavares da Costa; Edward Joseph Maginn Presenter: Lourenco, T. C. - Room: Beach lounge P6.R.96 09:30 - 11:00 4FEM - Morphology and bactericide activity of Ag₄V₂O₇: A joint experimental and theoretical study Jose Ernane Cardoso Gomes; Regiane Cristina Oliveira; Mayara Mondego Teixeira; Erick Nishio; Gerson Nakazato; Juan Andrés; Felipe de Almeida La Porta; Lourdes Gracia; Elson Longo Room: Beach lounge P6.R.96 Morphology and bactericide activity of Ag₄V₂O₇: A joint experimental and theoretical study 09:30 - 11:00 Authors: Jose Ernane Cardoso Gomes; Regiane Cristina Oliveira; Mayara Mondego Teixeira; Erick Nishio; Gerson Nakazato; Juan Andrés; Felipe de Almeida La Porta; Lourdes Gracia; Elson Longo Presenter: Gomes, J. E. C. - Room: Beach lounge P6.R.97 09:30 - 11:00 4DZP - Morphology control of α-Silver tungsgate by a simple surfactant-assisted method. Nadia Guerra Macedo; Amanda Fernandes Gouveia; Román Alvarez Roca; Marcelo Assis; Lourdes Gracia; Juan Andres; Edson Roberto Leite; Elson Longo Room: Beach lounge P6.R.97 Morphology control of α-Silver tungsgate by a simple surfactant-assisted method. 09:30 - 11:00 Authors: Nadia Guerra Macedo; Amanda Fernandes Gouveia; Román Alvarez Roca; Marcelo Assis; Lourdes Gracia; Juan Andres; Edson Roberto Leite; Elson Longo Presenter: Macedo, N. G. - Room: Beach lounge P6.R.98 09:30 - 11:00 4DZN - Silver thin film formation in Ag₃PO₄ semiconductor by electron beam irradiation João Paulo de Campos da Costa; Marcelo Assis; Camila Cristina Foggi; João Paulo Pereira Carmo; Elson Longo Room: Beach lounge P6.R.98 Silver thin film formation in Ag₃PO₄ semiconductor by electron beam irradiation 09:30 - 11:00 Authors: João Paulo de Campos da Costa; Marcelo Assis; Camila Cristina Foggi; João Paulo Pereira Carmo; Elson Longo Presenter: COSTA, J. P. C - Room: Beach lounge P6.R.99 09:30 - 11:00 4EEM - Structural, electronic and magnetism properties of ATiO_3-x (A = Mn, Fe, Ni): The role of oxygen vacancies Renan Augusto Ribeiro; Sergio Ricardo de Lazaro; Elson Longo; Juan Andrés Room: Beach lounge P6.R.99 Structural, electronic and magnetism properties of ATiO_3-x (A = Mn, Fe, Ni): The role of oxygen vacancies 09:30 - 11:00 Authors: Renan Augusto Ribeiro; Sergio Ricardo de Lazaro; Elson Longo; Juan Andrés Presenter: Ribeiro, R. A. P. - Room: Beach lounge P6.R.100 09:30 - 11:00 4EEJ - Electronic structure of Cu-intercalated TiSe₂ materials: A DFT study Renan Augusto Ribeiro; Sergio Ricardo de Lazaro; Ezequiel Costa Siqueira; Alcione Roberto Jurelo; João Frederico Hass Leandro Monteiro Room: Beach lounge P6.R.100 Electronic structure of Cu-intercalated TiSe₂ materials: A DFT study 09:30 - 11:00 Authors: Renan Augusto Ribeiro; Sergio Ricardo de Lazaro; Ezequiel Costa Siqueira; Alcione Roberto Jurelo; João Frederico Hass Leandro Monteiro Presenter: Ribeiro, R. A. P. - Room: Beach lounge P6.R.101 09:30 - 11:00 4FR2 - Theoretical investigation of structural effects on Ag₂CrO₄surfaces by electron beam irradiation Carlos Eduardo Silva; Juan Andrés; Elson Longo; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Beach lounge P6.R.101 Theoretical investigation of structural effects on Ag₂CrO₄surfaces by electron beam irradiation 09:30 - 11:00 Authors: Carlos Eduardo Silva; Juan Andrés; Elson Longo; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: SILVA, C. E. - Room: Beach lounge P6.R.102 09:30 - 11:00 4DXS - Multiferroic materials as photocatalytic agents in water split and organic degradation: a DFT study Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Room: Beach lounge P6.R.102 Multiferroic materials as photocatalytic agents in water split and organic degradation: a DFT study 09:30 - 11:00 Authors: Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Presenter: Lacerda, L.H.S. - Room: Beach lounge P6.R.103 09:30 - 11:00 4FGQ - Theoretical study of the bulk of BaSnO₃ under high pressures Thiago Marinho Duarte; Iêda Maria Garcia dos Santos; Elson Longo; Juan Andrés; Armando Beltrán; Anderson Reis Albuquerque; Julio Ricardo Sambrano Room: Beach lounge P6.R.103 Theoretical study of the bulk of BaSnO₃ under high pressures 09:30 - 11:00 Authors: Thiago Marinho Duarte; Iêda Maria Garcia dos Santos; Elson Longo; Juan Andrés; Armando Beltrán; Anderson Reis Albuquerque; Julio Ricardo Sambrano Presenter: Thiago. M. Duarte - Room: Beach lounge P6.R.104 09:30 - 11:00 4EFA - First-Principles Investigation of the Geometry, Electronic Structure and Morphology of Crystals BaW_1-xMo_xO₄ (x=0, 0.5, 1) prepared by Co-Precipitation Methods Marisa Carvalho Oliveira; Lourdes Gracia; Içamira Costa Nogueira; Juan Andrés; Elson Longo Room: Beach lounge P6.R.104 First-Principles Investigation of the Geometry, Electronic Structure and Morphology of Crystals BaW_1-xMo_xO₄ (x=0, 0.5, 1) prepared by Co-Precipitation Methods 09:30 - 11:00 Authors: Marisa Carvalho Oliveira; Lourdes Gracia; Içamira Costa Nogueira; Juan Andrés; Elson Longo Presenter: Oliveira, M C - Room: Beach lounge P6.R.105 09:30 - 11:00 4FYV - Ab initio study of MS₂ pyrite group: scientific and industrial interests Corinne Arrouvel Room: Beach lounge P6.R.105 Ab initio study of MS₂ pyrite group: scientific and industrial interests 09:30 - 11:00 Authors: Corinne Arrouvel Presenter: ARROUVEL, C. - Room: Beach lounge P6.R.106 09:30 - 11:00 4E4G - Structural, photoluminescent, and transport properties of the Ca₁₀V₆O₂₅ superstructure Mayara Mondego Teixeira; Regiane Cristina Oliveira; Ivo Mateus Pinatti; Máximo Siu Li; Adenilson José Chiquito; Elson Longo Room: Beach lounge P6.R.106 Structural, photoluminescent, and transport properties of the Ca₁₀V₆O₂₅ superstructure 09:30 - 11:00 Authors: Mayara Mondego Teixeira; Regiane Cristina Oliveira; Ivo Mateus Pinatti; Máximo Siu Li; Adenilson José Chiquito; Elson Longo Presenter: Mayara M. Teixeira - Room: Beach lounge P6.R.107 09:30 - 11:00 4FGC - Theoretical Studies on Diffusion of Silver Atoms in Metal Oxides Induced by in Situ Electron Beam Irradiation André Rodrigues Pinheiro; Juan Andres; Elson Longo; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Beach lounge P6.R.107 Theoretical Studies on Diffusion of Silver Atoms in Metal Oxides Induced by in Situ Electron Beam Irradiation 09:30 - 11:00 Authors: André Rodrigues Pinheiro; Juan Andres; Elson Longo; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: SAN-MIGUEL, M. A. - Room: Beach lounge P6.R.108 09:30 - 11:00 4EQ2 - Synthesis and Characterization of the β-Ag₂MoO₄-AgBr-Ag Heterostructure by Coprecipitation Method Lílian Cruz Santos; Regiane Cristina Oliveira; Mayara Mondego Teixeira; Leticia O. Laier; Elson Longo Room: Beach lounge P6.R.108 Synthesis and Characterization of the β-Ag₂MoO₄-AgBr-Ag Heterostructure by Coprecipitation Method 09:30 - 11:00 Authors: Lílian Cruz Santos; Regiane Cristina Oliveira; Mayara Mondego Teixeira; Leticia O. Laier; Elson Longo Presenter: SANTOS, L. C. - Room: Beach lounge P6.R.109 09:30 - 11:00 4ECW - Photocatalytic property study of the heterostructure Ag₂CrO₄/Ag₂WO₄ obtained hair Hydrothermal assisted microwaves method Leticia O. Laier; Regiane Cristina Oliveira; Lílian Cruz Santos; Elson Longo Room: Beach lounge P6.R.109 Photocatalytic property study of the heterostructure Ag₂CrO₄/Ag₂WO₄ obtained hair Hydrothermal assisted microwaves method 09:30 - 11:00 Authors: Leticia O. Laier; Regiane Cristina Oliveira; Lílian Cruz Santos; Elson Longo Presenter: LAIER,L. - Room: Beach lounge P6.R.110 09:30 - 11:00 4GDD - Using adsorbed molecules to modify the electronic structure of Graphenylene and Porous Graphene Gustavo Guarise Pereira; Ricardo Paupitz Room: Beach lounge P6.R.110 Using adsorbed molecules to modify the electronic structure of Graphenylene and Porous Graphene 09:30 - 11:00 Authors: Gustavo Guarise Pereira; Ricardo Paupitz Presenter: Guarise, Gustavo - Room: Beach lounge P6.R.111 09:30 - 11:00 4DQ6 - On the description of the microdomains within carbon fibers precursory mesophase pitch Caio César Ferreira Florindo; Christina Papenfuss; Adalberto Bono Maurizio Sacchi Bassi Room: Beach lounge P6.R.111 On the description of the microdomains within carbon fibers precursory mesophase pitch 09:30 - 11:00 Authors: Caio César Ferreira Florindo; Christina Papenfuss; Adalberto Bono Maurizio Sacchi Bassi Presenter: Florindo, C. C. F. - Room: Beach lounge P6.R.112 09:30 - 11:00 4ECD - Numerical simulation of an autogenous TIG welding process on a stainless steel AISI 304l plate to obtain the temperature field. Caio Nepomuceno Santos; Daut de Jesus Nogueira Peixoto Couras Room: Beach lounge P6.R.112 Numerical simulation of an autogenous TIG welding process on a stainless steel AISI 304l plate to obtain the temperature field. 09:30 - 11:00 Authors: Caio Nepomuceno Santos; Daut de Jesus Nogueira Peixoto Couras Presenter: SANTOS, C. N. - Room: Beach lounge P6.R.113 09:30 - 11:00 4GAR - Computational procedure to an accurate DFT simulation to solid state systems: Structural, electronic mechanic and vibrational properties of BaMoO₄ Eduardo de Oliveira Gomes; Mateus Ferrer; Guilherme da Silva Lopes Fabris; Julio Ricardo Sambrano; Fabiana Villela da Motta; Mauricio Bomio Room: Beach lounge P6.R.113 Computational procedure to an accurate DFT simulation to solid state systems: Structural, electronic mechanic and vibrational properties of BaMoO₄ 09:30 - 11:00 Authors: Eduardo de Oliveira Gomes; Mateus Ferrer; Guilherme da Silva Lopes Fabris; Julio Ricardo Sambrano; Fabiana Villela da Motta; Mauricio Bomio Presenter: GOMES, E.O. - Room: Beach lounge P6.R.114 09:30 - 11:00 4EJJ - Chemical bond overlap properties in trans-1,2-disubstituted alkenes RAFAEL ALEXANDRE OLIVEIRA; Renaldo Tenório de Moura Júnior; Andressa Dantas Delfino Room: Beach lounge P6.R.114 Chemical bond overlap properties in trans-1,2-disubstituted alkenes 09:30 - 11:00 Authors: RAFAEL ALEXANDRE OLIVEIRA; Renaldo Tenório de Moura Júnior; Andressa Dantas Delfino Presenter: R. A. OLIVEIRA - Room: Beach lounge P6.R.115 09:30 - 11:00 4DWW - Molecular Modelling of Polyol Electro-Oxidation Reaction on Pt Surfaces Gabriela Volpini Soffiati; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Beach lounge P6.R.115 Molecular Modelling of Polyol Electro-Oxidation Reaction on Pt Surfaces 09:30 - 11:00 Authors: Gabriela Volpini Soffiati; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: SOFFIATI, G. V. - Room: Beach lounge P6.R.116 09:30 - 11:00 4FDY - Theoretical description of molecular adsorption on transition metal atomic chains supported on NiAl (110) Bruno Fedosse Zornio; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Beach lounge P6.R.116 Theoretical description of molecular adsorption on transition metal atomic chains supported on NiAl (110) 09:30 - 11:00 Authors: Bruno Fedosse Zornio; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: Zornio, B. F. - Room: Beach lounge P6.R.117 09:30 - 11:00 4GBD - 3D Nanotubes Network Synthetized Inside Beta Zeolites Templates: A Molecular Dynamics Investigation Eliezer Fernando de Oliveira; Leonardo Dantas Machado; Douglas Soares Galvão Room: Beach lounge P6.R.117 3D Nanotubes Network Synthetized Inside Beta Zeolites Templates: A Molecular Dynamics Investigation 09:30 - 11:00 Authors: Eliezer Fernando de Oliveira; Leonardo Dantas Machado; Douglas Soares Galvão Presenter: OLIVEIRA, E. F. - Room: Beach lounge P6.R.118 09:30 - 11:00 4DTC - Mechanical Properties of Single-ringed Novamene: A Molecular Dynamics Investigation Eliezer Fernando de Oliveira; Pedro Alves da Silva Autreto; Cristiano Francisco Woellner; Douglas Soares Galvão Room: Beach lounge P6.R.118 Mechanical Properties of Single-ringed Novamene: A Molecular Dynamics Investigation 09:30 - 11:00 Authors: Eliezer Fernando de Oliveira; Pedro Alves da Silva Autreto; Cristiano Francisco Woellner; Douglas Soares Galvão Presenter: OLIVEIRA, E. F. - Room: Beach lounge P6.R.119 09:30 - 11:00 4DPW - Topologically protected states in bismuthene functionalized with hydrogen molecules ERIKA NASCIMENTO LIMA; Renato Borges Pontes; Tome Mauro Schmidt; Thomas Frauenheim; Andreia Luisa da Rosa Room: Beach lounge P6.R.119 Topologically protected states in bismuthene functionalized with hydrogen molecules 09:30 - 11:00 Authors: ERIKA NASCIMENTO LIMA; Renato Borges Pontes; Tome Mauro Schmidt; Thomas Frauenheim; Andreia Luisa da Rosa Presenter: ERIKA N. LIMA - Room: Beach lounge P6.R.120 09:30 - 11:00 4DZ2 - Design of Tb³⁺ complex with improved quantum yield due ligand structure and chirality Thaiane Gregorio; Joyce De Mattos Leão; Paula C. Rodrigues; Siddharttha Om Kumar Giese; Emilson Ribeiro Viana Junior; Andréia Gerniski Macedo; Luis Dias Carlos; Rute A.S. Ferreira; Eduardo Lemos de Sá; Giovana Gioppo Nunes; Jaisa Fernades Soares Room: Beach lounge P6.R.120 Design of Tb³⁺ complex with improved quantum yield due ligand structure and chirality 09:30 - 11:00 Authors: Thaiane Gregorio; Joyce De Mattos Leão; Paula C. Rodrigues; Siddharttha Om Kumar Giese; Emilson Ribeiro Viana Junior; Andréia Gerniski Macedo; Luis Dias Carlos; Rute A.S. Ferreira; Eduardo Lemos de Sá; Giovana Gioppo Nunes; Jaisa Fernades Soares Presenter: Leão,J.M. - Room: Beach lounge P6.R.121 09:30 - 11:00 4FAB - Photocatalytic activity mediated by oxygen vacancies in bismuth oxyhalides surfaces upon electron beam irradiation Felipe Lipsky Gonzalez; Juan Andres; Elson Longo; Edison Zacarias da Silva; Miguel A. San-Miguel Room: Beach lounge P6.R.121 Photocatalytic activity mediated by oxygen vacancies in bismuth oxyhalides surfaces upon electron beam irradiation 09:30 - 11:00 Authors: Felipe Lipsky Gonzalez; Juan Andres; Elson Longo; Edison Zacarias da Silva; Miguel A. San-Miguel Presenter: da Silva, E. Z. - Room: Beach lounge P6.R.122 09:30 - 11:00 4EFR - A DFT study of the relationship between thickness and piezoelectricity of GaN and AlN zigzag nanotubes Giovanne Bruno Mantovani Pinhal; Naiara Letícia Marana; Julio Ricardo Sambrano Room: Beach lounge P6.R.122 A DFT study of the relationship between thickness and piezoelectricity of GaN and AlN zigzag nanotubes 09:30 - 11:00 Authors: Giovanne Bruno Mantovani Pinhal; Naiara Letícia Marana; Julio Ricardo Sambrano Presenter: Pinhal, G. B. M. - Room: Beach lounge P6.R.123 09:30 - 11:00 4EAS - Transformations of crystalline planes of Boron Nitride in nanostructures using computational simulation Jeziel Santos; José Divino dos Santos Room: Beach lounge P6.R.123 Transformations of crystalline planes of Boron Nitride in nanostructures using computational simulation 09:30 - 11:00 Authors: Jeziel Santos; José Divino dos Santos Presenter: SANTOS, J.R - Room: Beach lounge P6.R.124 09:30 - 11:00 4EJV - Revealing the retrodonation effect by the chemical bond overlap model in organometallic systems Carlos Vital dos Santos Júnior; Renaldo Tenório de Moura Júnior; Albano Neto Carneiro Neto Room: Beach lounge P6.R.124 Revealing the retrodonation effect by the chemical bond overlap model in organometallic systems 09:30 - 11:00 Authors: Carlos Vital dos Santos Júnior; Renaldo Tenório de Moura Júnior; Albano Neto Carneiro Neto Presenter: C. V. Santos Jr. - Room: Beach lounge P6.R.125 09:30 - 11:00 4EJZ - Computational improvements in the parallelism of the chemical bonds analysis BOPP software Carlos Vital dos Santos Júnior; Renaldo Tenório de Moura Júnior; Albano Neto Carneiro Neto Room: Beach lounge P6.R.125 Computational improvements in the parallelism of the chemical bonds analysis BOPP software 09:30 - 11:00 Authors: Carlos Vital dos Santos Júnior; Renaldo Tenório de Moura Júnior; Albano Neto Carneiro Neto Presenter: C. V. Santos Jr. - Room: Beach lounge P6.R.126 09:30 - 11:00 4DX6 - Behavior of the Ferroelectric Response in (Pb, Ca)TiO₃ Family Thin Films via Piezoresponse Microscopy Wagner Benicio Bastos; Fenelon Martinho Pontes; Elson Longo Room: Beach lounge P6.R.126 Behavior of the Ferroelectric Response in (Pb, Ca)TiO₃ Family Thin Films via Piezoresponse Microscopy 09:30 - 11:00 Authors: Wagner Benicio Bastos; Fenelon Martinho Pontes; Elson Longo Presenter: Bastos, W. B. - Room: Beach lounge P6.R.127 09:30 - 11:00 4E4Z - Influence of Zn solid solution on β-Ag₂MoO₄ on its structural, morphological, optical and photocatalytic activity Vinícius Teodoro da Silva; Mayara Mondego Teixeira; Marcelo Assis; Amanda Fernandes Gouveia; Aline Barrios Trench; Thales Rafael Machado; Marcio Daldin Teodoro; Elson Longo Room: Beach lounge P6.R.127 Influence of Zn solid solution on β-Ag₂MoO₄ on its structural, morphological, optical and photocatalytic activity 09:30 - 11:00 Authors: Vinícius Teodoro da Silva; Mayara Mondego Teixeira; Marcelo Assis; Amanda Fernandes Gouveia; Aline Barrios Trench; Thales Rafael Machado; Marcio Daldin Teodoro; Elson Longo Presenter: Vinícius Teodoro - Room: Beach lounge P6.R.128 09:30 - 11:00 4FJJ - Theoretical study of doped fullerene for transport and detection of carbamazepine Rodrigo Aparecido Lemos Silva; Daniel Francisco Scalabrini Machado; Demetrio A da Silva Filho; Heibbe Cristhian Benedito de Oliveira; Luciano Ribeiro Room: Beach lounge P6.R.128 Theoretical study of doped fullerene for transport and detection of carbamazepine 09:30 - 11:00 Authors: Rodrigo Aparecido Lemos Silva; Daniel Francisco Scalabrini Machado; Demetrio A da Silva Filho; Heibbe Cristhian Benedito de Oliveira; Luciano Ribeiro Presenter: Silva, R. A. L. - Room: Beach lounge P6.R.129 09:30 - 11:00 4EXE - Theoretical investigation of graphene-like nanostructures for application in lithium ion batteries Bruno Bueno Ipaves Nascimento; Joao Francisco Justo Filho; Lucy V. Credidio Assali Room: Beach lounge P6.R.129 Theoretical investigation of graphene-like nanostructures for application in lithium ion batteries 09:30 - 11:00 Authors: Bruno Bueno Ipaves Nascimento; Joao Francisco Justo Filho; Lucy V. Credidio Assali Presenter: Ipaves, B. - Room: Beach lounge P6.R.130 09:30 - 11:00 4EFH - An Open-Source IDE for PCA calculations via Python: A Good Experience with Specter Analysis Filipe Leoncio Braga; Soraia Cristina Gonzaga Neves Braga; Emmanuela Sternberg; Luiz Frassi Room: Beach lounge P6.R.130 An Open-Source IDE for PCA calculations via Python: A Good Experience with Specter Analysis 09:30 - 11:00 Authors: Filipe Leoncio Braga; Soraia Cristina Gonzaga Neves Braga; Emmanuela Sternberg; Luiz Frassi Presenter: BRAGA, F. L. - Room: Beach lounge P6.R.131 09:30 - 11:00 4EF6 - A Hibrid Model of Aurora Borealis Spectrum Reconstruction: Molecular Dynamics and Monte Carlo Simulations Filipe Leoncio Braga; Emmanuela Sternberg; Soraia Cristina Gonzaga Neves Braga; Gabriel Monteiro Room: Beach lounge P6.R.131 A Hibrid Model of Aurora Borealis Spectrum Reconstruction: Molecular Dynamics and Monte Carlo Simulations 09:30 - 11:00 Authors: Filipe Leoncio Braga; Emmanuela Sternberg; Soraia Cristina Gonzaga Neves Braga; Gabriel Monteiro Presenter: BRAGA, F. L. - Room: Beach lounge P6.R.132 09:30 - 11:00 4EPN - Formation of In Nanoparticles: A Theoretical and Experimental Study Marcelo Assis; Nadia Guerra Macedo; Thales Rafael Machado; Mateus Meneghetti Ferrer; Amanda Fernandes Gouveia; Eloísa Cordoncillo Cordoncillo; Héctor Beltrán Mir; Gladys Mínguez-Vega; Edson Roberto Leite; Julio Ricardo Sambrano; Rafael Torres-Mendieta; Juan Andrés; Elson Longo Room: Beach lounge P6.R.132 Formation of In Nanoparticles: A Theoretical and Experimental Study 09:30 - 11:00 Authors: Marcelo Assis; Nadia Guerra Macedo; Thales Rafael Machado; Mateus Meneghetti Ferrer; Amanda Fernandes Gouveia; Eloísa Cordoncillo Cordoncillo; Héctor Beltrán Mir; Gladys Mínguez-Vega; Edson Roberto Leite; Julio Ricardo Sambrano; Rafael Torres-Mendieta; Juan Andrés; Elson Longo Presenter: ASSIS M - Room: Beach lounge P6.R.133 09:30 - 11:00 4EMR - Femtosecond laser induced growth of Silver and Bismuth nanoparticles Thales Rafael Machado; Nadia Guerra Macedo; Marcelo Assis; Carlos Donãte Buendia; Gladys Mínguez-Vega; Mayara Mondego Teixeira; Camila Cristina de Foggi; Carlos Vergani; Héctor Beltrán Mir; Juan Andrés; Eloísa Cordoncillo Cordoncillo; Elson Longo Room: Beach lounge P6.R.133 Femtosecond laser induced growth of Silver and Bismuth nanoparticles 09:30 - 11:00 Authors: Thales Rafael Machado; Nadia Guerra Macedo; Marcelo Assis; Carlos Donãte Buendia; Gladys Mínguez-Vega; Mayara Mondego Teixeira; Camila Cristina de Foggi; Carlos Vergani; Héctor Beltrán Mir; Juan Andrés; Eloísa Cordoncillo Cordoncillo; Elson Longo Presenter: Thales R. Machado - Room: Beach lounge P6.R.134 09:30 - 11:00 4E6X - Synthesis and Characterization of Nanometer ZnFe₂O₄ by Microwave Assisted Method Guilherme Henrique Cruvinel; Regiane Cristina Oliveira; Mayara Mondego Teixeira; Lílian Cruz Santos; Elson Longo Room: Beach lounge P6.R.134 Synthesis and Characterization of Nanometer ZnFe₂O₄ by Microwave Assisted Method 09:30 - 11:00 Authors: Guilherme Henrique Cruvinel; Regiane Cristina Oliveira; Mayara Mondego Teixeira; Lílian Cruz Santos; Elson Longo Presenter: CRUVINEL, G. H. - Room: Beach lounge P6.R.135 09:30 - 11:00 4EQW - Multiscale computational insight into ZnO nanoparticle synthesis by glycerol-urea route Elton José Figueiredo de Carvalho; Antônio Manesco; Eduardo Rezende Triboni Room: Beach lounge P6.R.135 Multiscale computational insight into ZnO nanoparticle synthesis by glycerol-urea route 09:30 - 11:00 Authors: Elton José Figueiredo de Carvalho; Antônio Manesco; Eduardo Rezende Triboni Presenter: Carvalho, E. J. F. - Room: Beach lounge P6.R.136 09:30 - 11:00 4EE2 - Anatase TiO₂ nanotube doped with Ag: a computational simulation Richard Castro Júnior; Naiara Letícia Marana; Julio Ricardo Sambrano Room: Beach lounge P6.R.136 Anatase TiO₂ nanotube doped with Ag: a computational simulation 09:30 - 11:00 Authors: Richard Castro Júnior; Naiara Letícia Marana; Julio Ricardo Sambrano Presenter: R. Castro Junior - Room: Beach lounge P6.R.137 09:30 - 11:00 4EDF - Catalytic activity analysis of PtNi alloys supported on anatase and rutile for the water gas shift reaction employing ab initio methods Manoel Victor Frutuoso Barrionuevo; Miguel A. San-Miguel Room: Beach lounge P6.R.137 Catalytic activity analysis of PtNi alloys supported on anatase and rutile for the water gas shift reaction employing ab initio methods 09:30 - 11:00 Authors: Manoel Victor Frutuoso Barrionuevo; Miguel A. San-Miguel Presenter: Barrionuevo, MVF - Room: Beach lounge P6.R.138 09:30 - 11:00 4EJ6 - Chemical Bond Overlap Properties in X₃B–NH₃ (X=F, Cl, Br) Lewis Adducts Ewerton Matias Lima; Renaldo Moura Júnior Room: Beach lounge P6.R.138 Chemical Bond Overlap Properties in X₃B–NH₃ (X=F, Cl, Br) Lewis Adducts 09:30 - 11:00 Authors: Ewerton Matias Lima; Renaldo Moura Júnior Presenter: Ewerton Matias de Lima - Room: Beach lounge P6.R.139 09:30 - 11:00 4EXQ - Theoretical investigation of photocatalytic properties of NiBO₃ multiferroic materials: photocatalytic agents in water split and organic degradation Leonardo Konopaski Andreani; Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Room: Beach lounge P6.R.139 Theoretical investigation of photocatalytic properties of NiBO₃ multiferroic materials: photocatalytic agents in water split and organic degradation 09:30 - 11:00 Authors: Leonardo Konopaski Andreani; Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Presenter: Andreani, L. K. - Room: Beach lounge P6.R.140 09:30 - 11:00 4ERS - Surfactant-Mediated Morphology and Photocatalytic Activity of Ag3PO4 Beatriz De Goes Foschiani; Marcelo Assis; Elson Longo Room: Beach lounge P6.R.140 Surfactant-Mediated Morphology and Photocatalytic Activity of Ag3PO4 09:30 - 11:00 Authors: Beatriz De Goes Foschiani; Marcelo Assis; Elson Longo Presenter: FOSCHIANI, B.G. - Room: Beach lounge P6.R.141 09:30 - 11:00 4ERE - Morphological control of silver chromate by complexation with ammonia Priscila Fernanda Caperucci; Marcelo Assis; Camila Cristina de Foggi; Elson Longo Room: Beach lounge P6.R.141 Morphological control of silver chromate by complexation with ammonia 09:30 - 11:00 Authors: Priscila Fernanda Caperucci; Marcelo Assis; Camila Cristina de Foggi; Elson Longo Presenter: Caperucci, P. F. - Room: Beach lounge P6.R.142 09:30 - 11:00 4EZW - A computational study about the lability of H₂O molecules in complexes with lanthanide ions and EDTA ligand. Sarah Emanuelle Pereira da Silva; Juliana Angeiras Batista da Silva; Ricardo Luiz Longo Room: Beach lounge P6.R.142 A computational study about the lability of H₂O molecules in complexes with lanthanide ions and EDTA ligand. 09:30 - 11:00 Authors: Sarah Emanuelle Pereira da Silva; Juliana Angeiras Batista da Silva; Ricardo Luiz Longo Presenter: SILVA, S. E. P. - Room: Beach lounge P6.R.143 09:30 - 11:00 4FTJ - Cubic Barium Titanate: theoretical investigation of structures, electronic and elastic properties by a DFT/B3LYP methodology Eduardo Felipe Neves; Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Room: Beach lounge P6.R.143 Cubic Barium Titanate: theoretical investigation of structures, electronic and elastic properties by a DFT/B3LYP methodology 09:30 - 11:00 Authors: Eduardo Felipe Neves; Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Presenter: NEVES, Eduardo F. - Room: Beach lounge P6.R.144 09:30 - 11:00 4FTH - DFT/B3LYP investigation of cubic, tetragonal, orthorhombic and rhombohedral structures of BaTiO₃ material: structural, electronic and ferroelectric properties. Eduardo Felipe Neves; Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Room: Beach lounge P6.R.144 DFT/B3LYP investigation of cubic, tetragonal, orthorhombic and rhombohedral structures of BaTiO₃ material: structural, electronic and ferroelectric properties. 09:30 - 11:00 Authors: Eduardo Felipe Neves; Luis Henrique da Silveira Lacerda; Sergio Ricardo de Lazaro Presenter: NEVES, Eduardo F. - Room: Beach lounge P6.R.145 09:30 - 11:00 4F2Q - Study of stability and reactivity of doped silicon clusters Gabriel Freire Sanzovo Fernandes; Luiz Fernando de Araujo Ferrão; Francisco Bolivar Correto Machado Room: Beach lounge P6.R.145 Study of stability and reactivity of doped silicon clusters 09:30 - 11:00 Authors: Gabriel Freire Sanzovo Fernandes; Luiz Fernando de Araujo Ferrão; Francisco Bolivar Correto Machado Presenter: Fernandes, G.F.S. - Room: Beach lounge P6.R.146 09:30 - 11:00 4FCC - Coupling Finite Element Analysis and Carbon Nanotubes Experiments: A Synergy Applied to Auto-Industry Innovative Design Marcella Cristina Neves Alvarenga; Elvis Carneiro Monteiro; Antonio Ferreira Ávila Room: Beach lounge P6.R.146 Coupling Finite Element Analysis and Carbon Nanotubes Experiments: A Synergy Applied to Auto-Industry Innovative Design 09:30 - 11:00 Authors: Marcella Cristina Neves Alvarenga; Elvis Carneiro Monteiro; Antonio Ferreira Ávila Presenter: ALVARENGA, M. C. N. - Room: Beach lounge P6.R.147 09:30 - 11:00 4FSX - Microwave-hydrothermal synthesis of CuGeO<sub>3 </sub>nanoparticles: Structural, electronic and optical properties Natália Herédia de Paula; Victor Yuudi Suzuki; Maxímo Siu Li; Elson Longo; Miguel A. San-Miguel; Douglas Henrique Pereira; Luis Henrique Cardozo Amorin; Felipe de Almeida La Porta Room: Beach lounge P6.R.147 Microwave-hydrothermal synthesis of CuGeO<sub>3 </sub>nanoparticles: Structural, electronic and optical properties 09:30 - 11:00 Authors: Natália Herédia de Paula; Victor Yuudi Suzuki; Maxímo Siu Li; Elson Longo; Miguel A. San-Miguel; Douglas Henrique Pereira; Luis Henrique Cardozo Amorin; Felipe de Almeida La Porta Presenter: DE PAULA, N.H. - Room: Beach lounge P6.R.148 09:30 - 11:00 4GAA - Structural, optical and photocatalytic properties of Ag₂WO₄/Ag₂MoO₄nanoparticles by Microwave-hydrothermal synthesis Luis Henrique Cardozo Amorin; Natália Herédia de Paula; Jussara Rodrigues Fratelli; Victor Yuudi Suzuki; Felipe de Almeida La Porta Room: Beach lounge P6.R.148 Structural, optical and photocatalytic properties of Ag₂WO₄/Ag₂MoO₄nanoparticles by Microwave-hydrothermal synthesis 09:30 - 11:00 Authors: Luis Henrique Cardozo Amorin; Natália Herédia de Paula; Jussara Rodrigues Fratelli; Victor Yuudi Suzuki; Felipe de Almeida La Porta Presenter: N. H. de Paula - Room: Beach lounge P6.R.149 09:30 - 11:00 4F4Z - Thermodynamic reassessment of the Ni–In system using ab-initio data forend-member compound energies Thiago Trevizam Dorini; Luiz Tadeu Fernandes Eleno Room: Beach lounge P6.R.149 Thermodynamic reassessment of the Ni–In system using ab-initio data forend-member compound energies 09:30 - 11:00 Authors: Thiago Trevizam Dorini; Luiz Tadeu Fernandes Eleno Presenter: DORINI, T. T. - Room: Beach lounge P6.R.150 09:30 - 11:00 4FN4 - Intra-octahedral distortion on lamellar potassium niobates Juliana Kelly Dionízio de Souza; Thiago Marinho Duarte; Iêda Maria Garcia dos Santos; Julio Ricardo Sambrano; Ary da Silva Maia; Anderson Reis Albuquerque Room: Beach lounge P6.R.150 Intra-octahedral distortion on lamellar potassium niobates 09:30 - 11:00 Authors: Juliana Kelly Dionízio de Souza; Thiago Marinho Duarte; Iêda Maria Garcia dos Santos; Julio Ricardo Sambrano; Ary da Silva Maia; Anderson Reis Albuquerque Presenter: Albuquerque, AR - Room: Beach lounge P6.R.151 09:30 - 11:00 4FAE - Plant cutin inspired polymers: mixing and segregation processes, an approach based on molecular modeling Otto Mao Vargas M. Bueno; Jose Alejandro Heredia-Guerrero; José Jesús Benítez; Miguel A. San-Miguel Room: Beach lounge P6.R.151 Plant cutin inspired polymers: mixing and segregation processes, an approach based on molecular modeling 09:30 - 11:00 Authors: Otto Mao Vargas M. Bueno; Jose Alejandro Heredia-Guerrero; José Jesús Benítez; Miguel A. San-Miguel Presenter: Otto V.M. Bueno - Room: Beach lounge P6.R.152 09:30 - 11:00 4FFJ - Synthesis and characterization of bimetallic nanoparticles: A theoretical and experimental study Rafael Melo Freire; Javier Rojas; Loreto Troncoso Aguilera; Juliano Casagrande Denardin; Samuel Baltazar Rojas Room: Beach lounge P6.R.152 Synthesis and characterization of bimetallic nanoparticles: A theoretical and experimental study 09:30 - 11:00 Authors: Rafael Melo Freire; Javier Rojas; Loreto Troncoso Aguilera; Juliano Casagrande Denardin; Samuel Baltazar Rojas Presenter: R. M. Freire - Room: Beach lounge P6.R.153 09:30 - 11:00 4FPQ - Measurement and modeling building heat transfer. Maria Alessandra Bacaro Boscoli; Fernando Sergio Okimoto; Saulo Güths; Renivaldo José dos Santos; Aldo Eloizo Job Room: Beach lounge P6.R.153 Measurement and modeling building heat transfer. 09:30 - 11:00 Authors: Maria Alessandra Bacaro Boscoli; Fernando Sergio Okimoto; Saulo Güths; Renivaldo José dos Santos; Aldo Eloizo Job Presenter: Boscoli, M.A.B. - Room: Beach lounge P6.R.154 09:30 - 11:00 4FMM - Magnetic configurations and switching processes in cobalt ferromagnetic hollow nanospheres Yuset Guerra Dávila; Ramón Raudel Peña Garcia; JEAN FELIPE OLIVEIRA DA SILVA; Filipe Rogerio de Souza Quirino; Eduardo Padrón Hernández Room: Beach lounge P6.R.154 Magnetic configurations and switching processes in cobalt ferromagnetic hollow nanospheres 09:30 - 11:00 Authors: Yuset Guerra Dávila; Ramón Raudel Peña Garcia; JEAN FELIPE OLIVEIRA DA SILVA; Filipe Rogerio de Souza Quirino; Eduardo Padrón Hernández Presenter: SILVA, J. F. O. - Room: Beach lounge P6.R.155 09:30 - 11:00 4G6P - The angular dependence of coercivity in real cobalt nanowires Yuset Guerra Dávila; Ramón Raudel Peña Garcia; Carlos José Sabino Machado Filho; Eduardo Padrón Hernández Room: Beach lounge P6.R.155 The angular dependence of coercivity in real cobalt nanowires 09:30 - 11:00 Authors: Yuset Guerra Dávila; Ramón Raudel Peña Garcia; Carlos José Sabino Machado Filho; Eduardo Padrón Hernández Presenter: Sabino, C. J. - Room: Beach lounge P6.R.156 09:30 - 11:00 4GDP - Magnetic Properties of Fe3O4 antidots arrays synthesized by atomic layer deposition and focused ion beam lithography Fabian Alberto Vega; Juan Luis Palma; Juan Escrig; Alejandro Pereira Abarca; Raquel Alvaro; Jose Miguel Garcia Room: Beach lounge P6.R.156 Magnetic Properties of Fe3O4 antidots arrays synthesized by atomic layer deposition and focused ion beam lithography 09:30 - 11:00 Authors: Fabian Alberto Vega; Juan Luis Palma; Juan Escrig; Alejandro Pereira Abarca; Raquel Alvaro; Jose Miguel Garcia Presenter: F. Vega - Room: Beach lounge
11:00 11:30	Coffee Break
11:30 12:30	Plenary Lecture PL8.1 11:30 - 12:30 4GQW - Catalyst materials for solar refineries, synthetic fuels and procedures for a circular economy of the CO2 Joan Ramón Morante Lleonart Room: Cedro PL8.1 Catalyst materials for solar refineries, synthetic fuels and procedures for a circular economy of the CO2 11:30 - 12:30 Authors: Joan Ramón Morante Lleonart Presenter: Lleonart, J. R. M. - Room: Cedro