If you want to find an abstract, click here.

Symposium AC05 Computational Design in Materials Science, Methodologies and interplay between Theory and experiment

Back
Controlled Synthesis of Nanoparticles
Prof. Marcos José Leite Santos, Institute of Chemistr/UFRGS
Room: M101
Fundamentos e Aplicações da Técnica 4DSTEM
Roberto dos Reis, Northwestern University
Room: M103
Basic course in Transmission Electron Microscopy (TEM)
Jefferson Bettini
Room: M104
Fundamentos e Aplicações da Técnica 4DSTEM
Roberto dos Reis, Northwestern University
Room: M103
Basic course in Transmission Electron Microscopy (TEM)
Jefferson Bettini
Room: M104
School on Scientific Writing and the Editorial Process
Prof. Dr. Valtencir Zucolotto, IFSC/USP
Room: M101
Opening Ceremony
Memorial Lecture
  • ML.1
    19:30 - 20:30
    4HTD - Here comes the Sunlight
    Marília J. Caldas
    Room: 202
Welcome Cocktail
Plenary Lecture 1
  • PL-1.1
    08:30 - 09:30
    4HSY - Photonic and Magnetic Nanostructures for Applications in Energy and Biomedicine
    T. Randall Lee
    Room: 202
Oral Session 1
  • AC05.O1.D1.1
    09:45 - 10:15
    4FNN - A New Selectivity Descriptor for Electrosynthesis of H2O2: A Dream Come True?
    Samira Siahrostami
    Room: 204D
  • AC05.O1.D1.2
    10:15 - 10:30
    4FNV - Theoretical investigation of AgNbO3 as an effective electrocatalyst for hydrogen production
    Renan Augusto Pontes Ribeiro; Marisa Carvalho de Oliveira; Lourdes Gracia; Elson Longo; Juan Andrés
    Room: 204D
  • AC05.O1.D1.3
    10:30 - 10:45
    4H4F - New insights into the catalytic behavior of α-MoO3 catalysts for biofuel production: A jointed DFT and experimental approach
    André Luiz Menezes de Oliveira; Suelen Alves Silva Lucena de Medeiros; Thiago Marinho Duarte; Julio Ricardo Sambrano; Arpad Mihai Rostas; Brendan James Kennedy; Ana Flávia Felix Farias; Iêda Maria Garcia dos Santos
    Room: 204D
Coffee Break
Oral Session 2
  • AC05.O2.D1.1
    11:15 - 11:45
    4FGH - From basic research to new materials and technological applications: a journey through inorganic metal semiconductor industry and its sustainability
    Juan Andrés
    Room: 204D
  • AC05.O2.D1.2
    11:45 - 12:00
    4DSP - Exploring the potential of Ag-based semiconductors for biocidal applications using high-throughput calculations with Density Functional Theory
    Thiago Trevizam Dorini; Miguel San-Miguel
    Room: 204D
  • AC05.O2.D1.3
    12:00 - 12:15
    4HEN - Analysis of the mechanical and electronic properties of titanium nitride (TiN) through the formalism of density functional theory (DFT).
    Guilherme Melo Figueiredo; Tiago Alves Pereira; Ediomar Costa Serra
    Room: 204D
  • AC05.O2.D1.4
    12:15 - 12:30
    4GAN - Probing Ca3Ti2O7 crystal structure at the atomic level: Insights from PAC spectroscopy and ab-initio studies
    Pedro Miguel da Rocha Rodrigues; Samuel S. M. Santos; Ivan de Paula Miranda; Gonçalo Nuno Pinho Oliveira; João Guilherme Correia; Michel Lacerda Marcondes Santos; Helena Maria Petrilli; João Pedro Esteves Araujo; Lucy V. C. Assali; Armandina Maria Lima Lopes
    Room: 204D
Lunch
Oral Session 3
  • AC05.O3.D1.1
    14:00 - 14:15
    4FWQ - Deciphering intermolecular interactions in natural rubber latex/lignin bio-based systems: a nanoscale and computational simulation approach
    Juliana Martins da Silva; Pedro Ivo Cunha Claro; Romana Petry; James Moraes de Almeida; Marcos Vinicius Lorevice; Adalberto Fazzio; Rubia Figueredo Gouveia
    Room: 204D
  • AC05.O3.D1.2
    14:15 - 14:30
    4H6M - TopIso3D Viewer: a topological analysis tool
    Ary da Silva Maia; Julio Ricardo Sambrano; Jeronimo Ferreira silva; Guilherme da Silva Lopes Fabris; Anderson dos Reis Albuquerque
    Room: 204D
  • AC05.O3.D1.3
    14:30 - 14:45
    4FR4 - Advances in Raman Confocal Spectroscopy Integration and chemometrics for drug analysis: innovative development strategies on sciences and applications in the characterization of medicines with innovative functionalities.
    Jose Martins; Gabriel Castilho; Gabriela Florencio; Mariana Cardoso; Vagner Sargentelli; Igor Alessandro Silva Carvalho
    Room: 204D
  • AC05.O3.D1.4
    14:45 - 15:00
    4FZC - Description of Excitonic Absorption in Metal Tri-Halide Pervoskites using Dispersion Models, a Hydrogen-Polaron Model and First Principles.
    kevin lizarraga olivares; Renan Lira Nunes; Cesar Enrique Perez Villegas; Alexandre Reily Rocha; Pedro Paulo de Mello Venezuela
    Room: 204D
  • AC05.O3.D1.5
    15:00 - 15:15
    4EVX - Computational exploration of surface properties and premelting phenomenon in crystals
    Azat Tipeev; Edgar Dutra Zanotto
    Room: 204D
Coffee Break
Plenary Lecture 2
  • PL-2.1
    16:25 - 17:25
    4HSV - Ionic liquids as versatile compounds for polymeric materials and nanocomposites
    Bluma Guenther Soares
    Room: 202
Oral Session 4
  • AC05.O4.D1.1
    17:30 - 17:45
    4EBQ - Condensed-to-atoms Fukui indexes as charge transfer descriptor for NFA-based organic solar cells
    Gabriel Gomes Baltazar Alves; Augusto Batagin-Neto; Didier Bégué
    Room: 204D
  • AC05.O4.D1.2
    17:45 - 18:00
    4ERW - Free radical generation process of novel quinoline photoinitiators in the photopolymerization of acrylic resins: a computational modeling study
    Bruno Hori Barboza; Vitor Fernandes Moreno; Luiz Carlos da Silva Filho; Augusto Batagin-Neto
    Room: 204D
  • AC05.O4.D1.3
    18:00 - 18:15
    4FZD - Weyl physics in tellurium and in its multiple structural phases
    Gabriel Elyas Gama Araújo; Andreia Luisa da Rosa
    Room: 204D
Poster Session 1
  • AC05.P1.1
    18:30 - 20:00
    4DNQ - Electronic and structural properties of 2D biphenylene network deposited on different metallic surfaces
    Alexandre Alberto Chaves Cotta; Maicon Pereira Lebre; Igor Saulo Santos de Oliveira
    Room: Poster Exhibition Area
  • AC05.P1.2
    18:30 - 20:00
    4FX4 - Electronic structure of non-fullerene acceptors for solar cells: influence of constituent blocks and side groups
    Arthur Vieira Freitas; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P1.3
    18:30 - 20:00
    4DMS - Structural and magnetic properties of metallocene molecules deposited on metallic surfaces
    Camila Emanuele Dias Silva; Igor Saulo Santos de Oliveira; Alexandre Alberto Chaves Cotta
    Room: Poster Exhibition Area
  • AC05.P1.4
    18:30 - 20:00
    4EAM - Effect of oxygen vacancies on the structural and magnetic properties of Fe-doped ITO studied by first-principles DFT calculations
    Carlos Adolfo Vilca Huayhua; José Antonio Huamaní Coaquira
    Room: Poster Exhibition Area
  • AC05.P1.5
    18:30 - 20:00
    4FSY - Theoretical studies on the photocatalytic activity of silver nanoparticles on Ag3PO4 by ab initio calculations
    Daniel Adrian; Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • AC05.P1.6
    18:30 - 20:00
    4DYY - On the water interaction with functionalized (110) diamond surface: A Molecular Dynamics study
    Eliezer Fernando de Oliveira; Xiang Zhang; Robert Vajtai; Pulickel Ajayan
    Room: Poster Exhibition Area
  • AC05.P1.7
    18:30 - 20:00
    4FPQ - Unveiling the Synergistic Mechanism: Surface Morphology and CO Sensing on SnO2 (110) Surface - Insights from DFT Calculations
    Felipe L Gonzalez; Amanda Fernandes Gouveia; Miguel San-Miguel; Juan Andrés; Fabricio Ronil Sensato
    Room: Poster Exhibition Area
  • AC05.P1.8
    18:30 - 20:00
    4DTH - Study of the Magnetic and Thermodynamic Properties of LaMnO₃ using the Gibbs-Bogoliubov Inequality through Mean-Field Theory.
    GABRIEL BARCELLOS BRÁZ DO NASCIMENTO; RAUL GUILHERME BATISTA MENDES; JANDER PEREIRA DOS SANTOS
    Room: Poster Exhibition Area
  • AC05.P1.9
    18:30 - 20:00
    4GGB - Investigating the Ferroelectric Phases of Sodium Niobate through Density Functional Theory
    Jesus A. M. Alvarenga; Guilherme da Silva Lopes Fabris; José Artigas dos Santos Laranjeira; Julio Ricardo Sambrano; Mario Lucio Moreira; Sergio da Silva Cava; Mateus M. Ferrer
    Room: Poster Exhibition Area
  • AC05.P1.10
    18:30 - 20:00
    4EDV - Scanning of potential catalytic sites in M13-nNn nanoparticles (M, N = Pt, Pd or Ni with n = 0, 3, 6, 9, 13) for the water gas shift reaction.
    Gustavo Henrique de Faria Candido; Miguel San-Miguel; Manoel Victor Frutuoso Barrionuevo
    Room: Poster Exhibition Area
  • AC05.P1.11
    18:30 - 20:00
    4FMG - Disclosing the structure and electronic properties of copper-doped lead apatite
    Isabelle Leão Gomes; Amanda Fernandes Gouveia; Gabriel Franco Yamakawa; Laura Ordonho Líbero; Marcelo Assis; Elson Longo
    Room: Poster Exhibition Area
  • AC05.P1.12
    18:30 - 20:00
    4HR4 - Theoretical Study of Molecule Encapsulation in Porous Fullerenes
    Jéssica de Oliveira Fernandes; Ricardo Paupitz Barbosa dos Santos
    Room: Poster Exhibition Area
  • AC05.P1.13
    18:30 - 20:00
    4H26 - Structural, vibrational and electronic analysis from a novel organic-inorganic hybrid crystal formed by moieties of isoniazid derivative, dihydrogen phosphate and water
    José barbosa da Silva
    Room: Poster Exhibition Area
  • AC05.P1.14
    18:30 - 20:00
    4GDR - Phase transitions in ferromagnets at zero external field, a Monte Carlo simulation of the classical 2D and 3D Ising model
    Leonardo Barbosa Francisco; André Luiz Malvezzi
    Room: Poster Exhibition Area
  • AC05.P1.15
    18:30 - 20:00
    4GDK - High Entropy Alloy Nanoparticle Catalysts for Hydrogen Evolution Reaction: A First-Principles Perspective
    Letícia Santos Braga; Leandro Seixas Rocha
    Room: Poster Exhibition Area
  • AC05.P1.16
    18:30 - 20:00
    4FNT - Disclosing the stability, electronic structure, and band alignment of AgNbO3 surfaces for ROS production
    Marisa Carvalho de Oliveira; Renan Augusto Pontes Ribeiro; Elson Longo; Juan Andrés; Lourdes Gracia
    Room: Poster Exhibition Area
  • AC05.P1.17
    18:30 - 20:00
    4GJW - Electronic Structure of halide perovskite Cs2AgSbCl6 Surface [001] Using DFT
    Brenda Aparecida Martinelli Fragoso; Mateus M. Ferrer
    Room: Poster Exhibition Area
  • AC05.P1.18
    18:30 - 20:00
    4EJ4 - Optical and electronics properties of Heterojunction bi2s3/cu3bis3: A theoretical and experimental approach
    Natan Mendes Casero; Mario Lucio Moreira; Mateus M. Ferrer
    Room: Poster Exhibition Area
  • AC05.P1.19
    18:30 - 20:00
    4FSM - Ab initio theoretical studies on the use of CuMoO4 as a catalyst for CO2 reduction
    Patrick Félix de Oliveira; Theodora Wrobel von Zuben; Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • AC05.P1.20
    18:30 - 20:00
    4E2N - Structural and Electronic Properties of Axial GaN/AlN Nanowire Heterostructures Grown in the [001] Direction
    Rafael Lemes Leonel; Horácio Wagner Leite Alves
    Room: Poster Exhibition Area
  • AC05.P1.21
    18:30 - 20:00
    4EM4 - MAGNETIC PHASE TRANSITIONS IN VS4 NANOWIRES INDUCED BY MECHANICAL DEFORMATIONS
    Renato Barbosa Moreira; Leandro Seixas Rocha
    Room: Poster Exhibition Area
  • AC05.P1.22
    18:30 - 20:00
    4FHD - Simulation of Electronic transport in Graphenylene nanodevices
    Gabriel Henrique Batista; Leonardo Villegas-Lelovsky; Ricardo Paupitz Barbosa dos Santos
    Room: Poster Exhibition Area
  • AC05.P1.24
    18:30 - 20:00
    4HFV - Development of Empirical Potentials for Fe-Si Alloys
    Rodrigo Pretel Antunes Vieira; Roberto Gomes de Aguiar Veiga
    Room: Poster Exhibition Area
  • AC05.P1.25
    18:30 - 20:00
    4EC2 - Morphological analysis of bimetallic copper and silver nanoparticles by molecular dynamic simulations
    Ruan Machado Martins; Gustavo Zottis Girotto; Fabiano Bernardi; Andre R. Muniz
    Room: Poster Exhibition Area
  • AC05.P1.26
    18:30 - 20:00
    4G2Z - Theoretical-experimental approach for studying the reactivity of the Cu3Mo2O9 catalyst for CO2 conversion into Methanol
    Theodora Wrobel von Zuben; Larissa Evelin Ricardo Ferreira; Patrick Félix de Oliveira; Thiago Trevizam Dorini; Gabriel de Biasi Báfero; Miguel San-Miguel; Daniela Zanchet
    Room: Poster Exhibition Area
  • AC05.P1.27
    18:30 - 20:00
    4FFF - Analysis of the mechanical and electronic properties of zirconium nitride (ZrN) through the density functional theory (DFT) formalism.
    Tiago Alves Pereira; Guilherme Melo Figueiredo; Ediomar Costa Serra
    Room: Poster Exhibition Area
  • AC05.P1.28
    18:30 - 20:00
    4FFG - Molecular modeling of two-dimensional covalent organic structures for application in toxic gas detection: a case study for TBQP-COF
    Levy Alvarenga Galindo; Augusto Batagin-Neto
    Room: Poster Exhibition Area
Plenary Lecture 3
  • PL-3.1
    08:30 - 09:30
    4HTB - Control of Self-Assembly of Solution Processable Semiconductors for Electronic Applications
    Wojciech Pisula
    Room: 202
Coffee Break
Oral Session 2
  • AC05.O2.D2.1
    11:15 - 11:45
    4G6Y - Multi-scale Modeling of Nanomaterials
    Douglas Soares Galvão
    Room: 204D
  • AC05.O2.D2.2
    11:45 - 12:00
    4EQC - Understanding Multistability in Water Adsorption on Graphene and Graphene Oxide Membranes
    VIRGILIA MONTEIRO DA SILVA NETA; Felipe Hawthorne Gomes da Costa; José Arruda de Oliveira Freire; Cristiano Francisco Woellner
    Room: 204D
  • AC05.O2.D2.3
    12:00 - 12:15
    4GW2 - MOFs Learning : a data-based platform to accelerate functional MOF discovery
    Arthur Hardiagon; Aysu Yurdusen Ozturka; Dylan Bissuel; João Paulo Almeida de Mendonça; François-Xavier Coudert
    Room: 204D
  • AC05.O2.D2.4
    12:15 - 12:30
    4DRW - Structural, electronic and mechanical properties of double core carbon nanothreads
    Caio Miranda Miliante; Joao Pedro Dotto de Matos; Andre R. Muniz
    Room: 204D
Lunch
Oral Session 3
  • AC05.O3.D2.1
    14:00 - 14:30
    4ERZ - Unraveling the advanced properties of magnetic and non-magnetic semiconductors from surface calculations
    Luis Henrique da Silveira Lacerda
    Room: 204D
  • AC05.O3.D2.2
    14:30 - 14:45
    4GQE - Induced magnetic moments and spin textures in synthetic ferrimagnetic Pt/Co/Gd heterolayers
    Jeovani Brandão; Pamela Costa Carvalho; Ivan de Paula Miranda; Thiago J. A. Mori; Fanny Béron; Anders Bergman; Helena Maria Petrilli; Angela Burlamaqui Klautau; Julio C. Cezar
    Room: 204D
  • AC05.O3.D2.3
    14:45 - 15:00
    4HEV - Magnetic nanostructures on intermetallic multilayers by ab-initio calculations
    Juan German Cornelio Palma; Pamela Costa Carvalho; Ivan de Paula Miranda; Angela Burlamaqui Klautau; Helena Maria Petrilli
    Room: 204D
Coffee Break
Plenary Lecture 4
  • PL-4.1
    16:25 - 17:25
    4HST - Emerging materials for next generation energy technologies
    Federico Rosei
    Room: 202
Oral Session 4
  • AC05.O4.D2.1
    17:30 - 17:45
    4ESP - Reversible Actuation of α-Borophene Nanoscrolls
    Guilherme da Silva Lopes Fabris; Douglas Soares Galvão; Ricardo Paupitz Barbosa dos Santos
    Room: 204D
  • AC05.O4.D2.2
    17:45 - 18:00
    4EZE - Electronic and mechanical properties of doped two-dimensional diamond
    Bruno Bueno Ipaves Nascimento; João Francisco Justo Filho; Biplab Sanyal; Lucy Vitória Credidio Assali
    Room: 204D
  • AC05.O4.D2.3
    18:00 - 18:15
    4F4F - Mechanical and Electronic Properties of a Zigzag Carbon nanotube with Pza-C10 sheet in a superlattice structure
    Juan Rafael Gomez Quispe; Pedro Alves da Silva Autreto
    Room: 204D
  • AC05.O4.D2.4
    18:15 - 18:30
    4H62 - Control of energetic landscapes in an acousticfluidic resonator made with polymers
    Alisson da Silva Marques; Glauber T. Silva
    Room: 204D
Poster Session 2
  • AC05.P2.2
    18:30 - 20:00
    4FWS - Computational evaluation of experimental models for exciton diffusion parameters
    Bruno Guilherme Araujo Pimenta; Larissa dos Santos Born; Pedro Henrique de Oliveira Neto
    Room: Poster Exhibition Area
  • AC05.P2.3
    18:30 - 20:00
    4ESB - A computational modeling study on stability optimization of hybrid perovskite solar cells
    Bruno Hori Barboza; Arthur Vieira Freitas; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P2.4
    18:30 - 20:00
    4GXK - Theoretical modeling of Cs3Bi2I9 by DFT
    Francielen San Martins Rodrigues; Mateus Meneghetti Ferrer
    Room: Poster Exhibition Area
  • AC05.P2.5
    18:30 - 20:00
    4FYY - Interfacial Properties of MXene Ti3C2Tx/Polypropylene Nanocomposites from Multiscale Simulations
    Gabriel Gouveia Barbosa; Roberto Gomes de Aguiar Veiga; Suel Eric Vidotti; Sydney Ferreira Santos
    Room: Poster Exhibition Area
  • AC05.P2.6
    18:30 - 20:00
    4ENK - TMM−Sim: Optical Simulation of Thin−Film Solar Cells
    Graziâni Candiotto; Leandro Benatto; Lucimara Stolz Roman; Marlus Koehler; Rodrigo Barbosa Capaz
    Room: Poster Exhibition Area
  • AC05.P2.7
    18:30 - 20:00
    4DVX - Anisotropic optical response of gold-silver alloys
    Hiago Maurilio Lopes Carvalho
    Room: Poster Exhibition Area
  • AC05.P2.8
    18:30 - 20:00
    4FYZ - Molecular Engineering for Optoelectronic Device Design Through Computational Analysis of Excited States
    João Felipe Camargo Pinheiro; Fernando Teixeira Bueno; Pedro Henrique de Oliveira Neto
    Room: Poster Exhibition Area
  • AC05.P2.9
    18:30 - 20:00
    4FYX - Exciton transport efficient OPVs: a Monte Carlo Algorithm study of the cascade architecture
    João Felipe Camargo Pinheiro; Larissa dos Santos Born; Pedro Henrique de Oliveira Neto
    Room: Poster Exhibition Area
  • AC05.P2.10
    18:30 - 20:00
    4GHV - Unveiling a New 2D Semiconductor: Biphenylene-based InN
    José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins; Pablo A. Denis; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • AC05.P2.11
    18:30 - 20:00
    4GZY - Structural and optoelectronic of olanzapine polymorphs, an important second-generation schizophrenic antipsychotic drug
    José barbosa da Silva
    Room: Poster Exhibition Area
  • AC05.P2.12
    18:30 - 20:00
    4FNR - New penta-octa structure based on silicon carbide
    Julio Ricardo Sambrano; José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins; Pablo A. Denis
    Room: Poster Exhibition Area
  • AC05.P2.13
    18:30 - 20:00
    4GBM - Estimating annihilation coefficients and radii in organic molecules: a methodological study
    Bruno Guilherme Araujo Pimenta; Larissa dos Santos Born; Pedro Henrique de Oliveira Neto
    Room: Poster Exhibition Area
  • AC05.P2.14
    18:30 - 20:00
    4FWP - Characterization of Si segregation in AISI9254 steel and FEM modeling of microstructural effects on the mechanical behavior of railway fastening systems
    Laura Felicori Lobo; Angélica de Fátima Nogueira Vicente; Eleir Mundim Bortoleto
    Room: Poster Exhibition Area
  • AC05.P2.15
    18:30 - 20:00
    4G4C - Theoretical Perspective Towards High-Performance and Stability of Se- and Te-Functionalized Nonfullerene Acceptors
    Leandro Benatto; João Paulo Araújo Souza; Matheus Felipe Fagundes das Neves; Lucimara Stolz Roman; Rodrigo Barbosa Capaz; Graziâni Candiotto; Marlus Koehler
    Room: Poster Exhibition Area
  • AC05.P2.16
    18:30 - 20:00
    4FRJ - Molecular modeling of two-dimensional hexagonal covalent organic structures for application in gas sensors
    Levy Alvarenga Galindo; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P2.17
    18:30 - 20:00
    4EXD - Integrating microstructural analysis and homogenization methods for characterizing the mechanical response of heterogeneous materials
    LÍVIA MENDONÇA NOGUEIRA; Lavinia A. Borges; Daniel Castello
    Room: Poster Exhibition Area
  • AC05.P2.18
    18:30 - 20:00
    4FK4 - Theoretical investigation of Nb-functionalized silica: a surface investigation based on DFT
    Luis Henrique da Silveira Lacerda; Chantal Doris Jacomelli
    Room: Poster Exhibition Area
  • AC05.P2.19
    18:30 - 20:00
    4GGV - Surface-enhanced Raman spectroscopy for L-dopa detection using functionalized gold nanorods: Computational insights
    Luiz Paulo Zidoi; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P2.20
    18:30 - 20:00
    4F4R - Stability of Ag2CrO4 surfaces via first principles atomistic thermodynamics
    Augusto Facundes da Silva; Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • AC05.P2.21
    18:30 - 20:00
    4FZ2 - The microstructures and mechanical properties of a nodular cast iron of a railway fastening system shoulder: experiments and numerical modeling
    Natania Karoline da Vitoria Machado; Angélica de Fátima Nogueira Vicente; Eleir Mundim Bortoleto
    Room: Poster Exhibition Area
  • AC05.P2.22
    18:30 - 20:00
    4GZR - Influence of Morphological Variations on the Exciton Annihilation in Organic Materials
    Uislei Marques Pereira Filho; Larissa dos Santos Born; Pedro Henrique de Oliveira Neto
    Room: Poster Exhibition Area
  • AC05.P2.23
    18:30 - 20:00
    4GZX - A Comparative DFT Study of the Structural and Optoelectronic Properties of Styrene and Ethylene Crystals
    VANESSA AMORIM GONCALVES
    Room: Poster Exhibition Area
  • AC05.P2.24
    18:30 - 20:00
    4GBD - Study of the Optical Properties of Plasmonic Structures Using Numerical Simulation
    Vinícius Bastos Marcos; Euclydes Marega Junior; Jéssica Fabiana Mariano dos Santos
    Room: Poster Exhibition Area
  • AC05.P2.25
    18:30 - 20:00
    4G4Q - Plasmonic Properties of Hybrid Systems: Impact of Grating Parameters on MoS2 Monolayer Exciton emission.
    Willer Frank de Sousa Oliveira; Ana Clara Sampaio Pimenta; Guilherme Migliato Marega; Riccardo Chiesa; Andras kis; Euclydes Marega Junior
    Room: Poster Exhibition Area
  • AC05.P2.27
    18:30 - 20:00
    4GN2 - Unraveling the magnetic ordering in Cu-doped SnO2 nanoparticles at low Cu concentrations
    Leonardo Villegas-Lelovsky; David Gregorio Pacheco Salazar; Ricardo Paupitz Barbosa dos Santos; Fermin Fidel Herrera Aragón
    Room: Poster Exhibition Area
  • AC05.P2.26
    18:30 - 20:00
    4GAT - Study of thermal and mechanical properties from Graphyne derived from Biphenylene
    Willian Fábio Radel; Marcelo Lopes Pereira Júnior
    Room: Poster Exhibition Area
Conference Party
Oral Session 1
  • AC05.O1.D3.1
    09:45 - 10:00
    4FNB - Film thickness dependence of the optoelectronic properties of tin-doped indium oxide films studied experimentally and by DFT calculations
    Carlos Adolfo Vilca Huayhua; Fermin Fidel Herrera Aragón; Leonardo Villegas-Lelovsky; José Antonio Huamaní Coaquira
    Room: 204D
  • AC05.O1.D3.2
    10:00 - 10:15
    4FPR - Mechanical integrity of polymer film used in microelectronics: a identification of the thermoelastic properties and a coupled criterion analysis of the failure properties
    Rafael ESTEVEZ; Benjamin Vavrille; Lionel Vignoud; Laurent-Luc Chapelon
    Room: 204D

  • 10:15 - 10:45
    4HTT - Hydrogen pick-up and embrittlement in Nickel – an (atomistic) multiscale approach
    Ageo Meier De Andrade
    Room: 204D
Coffee Break
Lunch
Coffee Break
Plenary Lecture 5
  • PL-5.1
    16:25 - 17:25
    4HSR - Paper as a sustainable material to develop smart electrochemical (bio)sensors with unprecedented features
    Fabiana Arduini
    Room: 202
Poster Session 3
  • AC05.P3.1
    18:30 - 20:00
    4EGH - Large-scale Atomistic Investigation of the Interplay of H-embrittling Mechanisms in Nickel
    Ageo Meier De Andrade; Benedikt Eggle-Sievers; Ali Tehranchi; Marvin Poul; Jörg Neugebauer; Erik Bitzek
    Room: Poster Exhibition Area
  • AC05.P3.2
    18:30 - 20:00
    4GVW - MOFs Learning : a data-based platform to accelerate functional MOF discovery
    Arthur Hardiagon; Aysu Yurdusen Ozturka; Dylan Bissuel; João Paulo Almeida de Mendonça; François-Xavier Coudert
    Room: Poster Exhibition Area
  • AC05.P3.3
    18:30 - 20:00
    4GJB - Describing heat dissipation in the resistive state of three-dimensional superconductors
    Breno Justen De Castro Moreira; Leonardo Rodrigues Cadorim; Lucas Veneziani de Toledo; Edson Sardella
    Room: Poster Exhibition Area
  • AC05.P3.4
    18:30 - 20:00
    4DRG - A Novel Small Punch Test Device for Tests at Low and High Temperatures: First Acceptance Results and Future Program
    Carlos Alexandre de Jesus Miranda; Altair Antonio Faloppa; José Rodrigues de Lima; Raquel de Moraes Lobo; Fernando Caja; Miguel Mattar Neto
    Room: Poster Exhibition Area
  • AC05.P3.5
    18:30 - 20:00
    4GZE - Understanding the colorimetric properties of new π-conjugated polymers by tuning their acceptor-donor configuration.
    Esdras Felipe Mesquita de Andrade; Demetrio A da Silva Filho
    Room: Poster Exhibition Area
  • AC05.P3.6
    18:30 - 20:00
    4FKZ - Comparison of environmental impact of ABS and Nylon 6/10 via SolidWorks Sustainability simulation
    Vinícius de Oliveira Menezes Sirqueira; Franco Amado; Erickson Fabiano Moura Sousa Silva; Tatiane Benvenuti
    Room: Poster Exhibition Area
  • AC05.P3.7
    18:30 - 20:00
    4EBS - Local softness indexes as an alternative to find chemical paths
    Gabriel Gomes Baltazar Alves; Augusto Batagin-Neto; Didier Bégué
    Room: Poster Exhibition Area
  • AC05.P3.8
    18:30 - 20:00
    4GYR - Exploring local reactivity of functionalized carbon quantum dots for efficient nitric oxide delivery systems
    Henrique Rodrigues Souza Silva; Orisson Ponce Gomes; Paulo Noronha Lisboa-Filho; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P3.9
    18:30 - 20:00
    4EAK - [Zn(BDC)(H2O)2]n application for PAHs adsorption and mechanism elucidation by DFT
    Idio Alves de Sousa Filho; Kaline Amaral Wanderley; Glauco Favilla Bauerfeldt; Neubi Francisco Xavier Junior; Henrique Cury Boaro
    Room: Poster Exhibition Area
  • AC05.P3.10
    18:30 - 20:00
    4FEQ - Computational studies of metallic ions incorporation in melanin for biomedical applications
    João Dionizio; Orisson Ponce Gomes; Jean Valdir Uchôa Teixeira; Paulo Noronha Lisboa-Filho; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P3.11
    18:30 - 20:00
    4GHF - OPTIMIZING THE ANALYSIS AND CHARACTERIZATION OF ATOMIC FORCE MICROSCOPY IMAGES USING A GRAPHICAL INTERFACE IN MATLAB
    João Guilherme Vaz Duarte; Maria Leticia Vega; Ángel Alberto Hidalgo; Guilherme Severino Mendes de Araújo; Michelle de P. Madeira
    Room: Poster Exhibition Area
  • AC05.P3.12
    18:30 - 20:00
    4EBP - Unlocking the potential of melanin-inspired compounds for nitroaromatics detection
    João Paulo Cachaneski-Lopes; Toby Larue Nelson; Didier Bégué; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P3.13
    18:30 - 20:00
    4GKC - Exploring the halide exchange engineering on lead-free Cs2AgSbCl6-δBrδ mixed-halide double perovskite: A DFT study
    José Artigas dos Santos Laranjeira; Sergio Alves de Azevedo; Mateus M. Ferrer; Felipe de Almeida La Porta; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • AC05.P3.14
    18:30 - 20:00
    4FRK - Computational analysis of two-dimensional covalent organic frameworks for enhanced gas sensing: a case study of a rhomboidal COF
    Levy Alvarenga Galindo; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P3.15
    18:30 - 20:00
    4HCN - Synthesis and characterization of lanthanides complexes with carboxylic chalcone to study spectroscopic properties
    Lucas do Prado Cardoso; Luiz Felipe Schmitz de Souza; Larissa Sens; Renata Danielle Adati; Barbara Celânia Fiorin
    Room: Poster Exhibition Area
  • AC05.P3.16
    18:30 - 20:00
    4GX6 - Application of FEM for modal analysis and frequency response of a conductive ABS bipolar plate printed by the fused filament fabrication method.
    Lucas Yudi Maeda Rodrigues; Luís Marcelo Garcia da Silva; Anibal de Andrade Mendes Filho; Suel Eric Vidotti; Danilo Justino Carastan
    Room: Poster Exhibition Area
  • AC05.P3.17
    18:30 - 20:00
    4FPG - Evaluation of cathodic protection effectiveness in offshore flexible pipes: a 3D model of species permeation and corrosion phenomena
    Victor Ferreira Vieira; Luis Gustavo Doblins Kramer; Leonardo Oliveira de Barros; Anderson B. Custódio; Marcos Arndt; Priscilla Mengarda
    Room: Poster Exhibition Area
  • AC05.P3.18
    18:30 - 20:00
    4ETA - Understanding the mechanism of photocatalysis for TiO2, BiVO4, and BiNbO4 materials from a DFT approach based on excited states
    Jessica de Bona; Luis Henrique da Silveira Lacerda
    Room: Poster Exhibition Area
  • AC05.P3.19
    18:30 - 20:00
    4G2D - Optimization of the CO2 sensor for operation in high-pressure environments using finite element method.
    Luiza Broseghini Pin; Nayara Koba de Moura; Adilson Ribeiro Prado; Flavio Garcia Pereira
    Room: Poster Exhibition Area
  • AC05.P3.20
    18:30 - 20:00
    4GWT - Investigating Loading Frequency's Impact on Time to Fracture in W-9Cr Steel under Creep-Fatigue Conditions
    julianna magalhaes garcia; Talita Gama de Sousa; Luiz Paulo Mendonca Brandão
    Room: Poster Exhibition Area
  • AC05.P3.21
    18:30 - 20:00
    4GQ2 - Unraveling the effects of gold surface functionalization and steric hindrance on the detection of acephate and diuron molecules via SERS: a computational study
    Luiz Paulo Zidoi; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • AC05.P3.22
    18:30 - 20:00
    4EYY - DFT Analysis of volatile organic compounds sensing on the Ag-decorated BPN
    Nicolas Ferreira Martins; José Artigas dos Santos Laranjeira; Pablo A. Denis; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • AC05.P3.23
    18:30 - 20:00
    4FT4 - Computational Investigation of the covalent functionalization of Group 14 layered materials
    Pablo A. Denis; Julio Ricardo Sambrano; José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins
    Room: Poster Exhibition Area
  • AC05.P3.24
    18:30 - 20:00
    4GWD - Characterization of Fe nanoparticles on SrTiO3 (001) using X-ray photoelectron diffraction (XPD) and low energy electron diffraction (LEED)
    Yosef Schimidt Abreu de Medeiros; Amanda Santos Abreu; Richard Landers; Abner de Siervo; Pedro Augusto de Paula Nascente; Enrique Porfirio Uceda Otero; Alexandre Pancotti; Raissa Ferreira Araújo
    Room: Poster Exhibition Area
  • AC05.P3.25
    18:30 - 20:00
    4DSG - Correlations of mechanical properties by SPT and conventional tensile test for stainless steel 316L
    Raquel de Moraes Lobo; Carlos Alexandre de Jesus Miranda; Altair Antonio Faloppa; José Rodrigues de Lima; Miguel Mattar Neto; Fernando Caja
    Room: Poster Exhibition Area
  • AC05.P3.26
    18:30 - 20:00
    4H2E - Advancements in Förster Radius Calculations for SubPC and SubNC molecules
    Uislei Marques Pereira Filho; Fernando Teixeira Bueno; Pedro Henrique de Oliveira Neto
    Room: Poster Exhibition Area
Coffee Break
Plenary Lecture 6
  • PL-6.1
    10:30 - 11:30
    4HSS - Lithium-ion Batteries in the Future Energy Transition
    Rachid YAZAMI
    Room: 202
Closing Ceremony