A Atomistic Computational Approaches to Surface Properties and Reactivity in Materials Science

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Short courses

  • 09:00 - 12:00
    SC9 - Phase-ID and Structural Characterization of Materials using X-ray Powder Diffraction techniques
    Prof. J. Miguel Delgado Q., Prof. Fabio Furlan Ferreira, Prof. Graciela Díaz de Delgado (Universidad de Los Andes, ULA, Mérida, Venezuela, Universidade Federal do ABC – UFABC, Santo André, SP, Brazil)
    Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers

    Duration: 6h (morning and afternoon)

    X-Ray Powder Diffraction is one of the most powerful methods used in the characterization of materials for scientific and technological purposes in diverse areas, including materials science. A key initial step in these characterizations, performed in an impressive array of materials which includes nanomaterials, is the identification of the particular phase of the material of interest. For this, the fingerprint nature of the X-ray powder diffraction patterns leads to the proper identification after comparing the recorded diffraction pattern, using sophisticated search/match algorithms, with a database containing more than a million powder patterns. In this minicourse, the fundamentals of the Phase-ID process will be reviewed and demonstrated and a general overview of the structural characterization of materials using X-Ray Powder Diffraction will be presented.
    Room: 109 A
Short courses

  • 14:00 - 17:00
    SC5 - Empreendedorismo de Base Tecnológica: Conceitos, Desafios e Oportunidades
    Lucas Fugikawa Santos (Universidade Estadual Paulista - UNESP)
    Tiago Hilário Ferreira (Innoma - Innovative Materials)
    Target audience: Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers

    Duration: 2h or 3h

    O objetivo geral do minicurso é capacitar os participantes a dominar os conceitos essenciais de empreendedorismo e inovação tecnológica aplicados à pesquisa nacional em materiais, combinando fundamentos teóricos com práticas do ecossistema real. Ao final, os participantes terão subsídios para identificar oportunidades de negócios a partir de pesquisas científicas, analisar criticamente os desafios do cenário brasileiro de inovação e desenvolver estratégias para transformar tecnologias em modelos de negócios viáveis e sustentáveis. O minicurso abordará ainda ferramentas práticas e casos concretos, incentivando a conexão entre academia e mercado, com foco na transferência de tecnologia e no impacto socioeconômico da pesquisa em materiais.

    Módulo 1: Fundamentos do Empreendedorismo de Base Tecnológica

    Conceito-chave, ferramentas e estratégias.
    Principais desafios: validação de mercado, propriedade intelectual, financiamento e escalabilidade.
    Casos de sucesso e atualização do cenário nacional.
    Módulo 2: Painel de Discussão Interativo

    Realização de perguntas estratégicas para a plateia.
    Espaço para perguntas dos participantes e troca de experiências.
    Discussões de casos reais.
    Room: 100 A

  • 14:00 - 17:00
    SC6 - Atomic Force Microscopy and its variations
    Daniel Brito de Araújo (UNILAB)
    Target audience: Undegraduate students, Master Students, PhD Students, Industry workers

    Duration: 2h or 3h

    We will study the principles behind the Atomic Force Microscope (AFM) and what informations one gets from the measurements. Beyond that, we will see some AFM variations, like: Electric Force Microscopy (EFM), Kelvin Probe Force Microscopy (KPFM), Magnetic Force Microscopy (MFM) and more state of the art probe techniques.
    Room: 101/102 A

  • 14:00 - 17:00
    SC8 - Young Researchers´School: Tutorial on Scientific Writing and the Editorial Process
    Valtencir Zucolotto (IFSC/USP)
    Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers

    Duration: 3h (afternoon)

    Designed to support researchers in all fields of knowledge, our Scientific Writing course aims to enhance the scientific and academic skills of graduate students, postdoctoral researchers, faculty members, and researchers, as well as undergraduate students engaged in basic and/or applied research. Participants are expected to optimize their potential in developing high-level, state-of-the-art scientific research through proper scientific writing of international research articles.
    -
    2:00 pm – 3:40 pm

    Module 1
    “How to Write and Publish High Impact Research Papers”
    Prof. Valtencir Zucolotto

    “Como me Preparar para Concursos Públicos de Docência na Academia”
    Prof. Valtencir Zucolotto

    3:40 – 4:00 pm

    Coffee Break

    4:00 – 5:00 pm

    Module 2
    How to Prepare Publication-Quality Figures using Free Tools
    Rafael Kenji Nishihora, Elsevier.

    Scientific Publishing: Where and How to Publish
    Ana Claudia Garcia, Elsevier
    Room: 101/102 B

  • 14:00 - 17:00
    SC1 - Small Angle X-ray Scattering for Soft Matter: Understanding Structures at the Nanoscale
    Guilherme Augusto Ferreira (Universidade Federal da Bahia)
    Target audience: Undegraduate students, Master Students, PhD Students

    Duration: 2h or 3h

    This short course will introduce Small-Angle X-ray Scattering (SAXS) as a powerful tool for characterizing soft (nano)materials. Participants will learn the fundamental principles of the technique, experimental setup considerations, and key data treatment methods. The course will cover model fitting, structural parameter extraction, and interpretation of scattering profiles. Case studies will highlight SAXS applications in polymer systems, emulsions, and nanomaterials, among others. By the end of the course, attendees will have a better understanding of SAXS fundamentals and its role in soft matter research.
    Room: 103/104 A

  • 14:00 - 17:00
    SC2 - Materials for Photonics
    Sidney J.L. Ribeiro (Institute of Chemistry- São Paulo State University (UNESP))
    Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers

    Duration: 2h or 3h

    Photonics is related to generation, guiding and detection of light and lies at the heart of modern society activities. Gathering interdisciplinary efforts from Physics, Chemistry and Materials Science, the study of Photonic Materials is considered in this course focused on Glasses, Optical Fibers and Sol-Gel based materials.-Glasses were the first materials prepared by man. Isotropic in nature, with optical properties easily tuned for specific applications, glasses play a fundamental hole in photonics; -Optical fibers, prepared from optical glasses, are the choice for guiding media for applications in communications, sensing and light transmission with special new applications as active media in photonics derived new areas such as plasmonics and biophotonics; Sol-Gel based materials and processes are becoming more and more popular in the preparation of colloidal suspensions and special optical thin films.

    This course will treat on the fundamentals, preparation and characterization of special glasses, optical fibers and related sol-gel based materials.
    Room: 105/106 A

  • 14:00 - 17:00
    SC4 - Introdução a Análise de Componentes Principais: Aplicações na Classificação de Novos Materiais
    Marcio Luis Ferreira Nascimento (Universidade Federal da Bahia)
    Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers, Other

    Duration: 2h or 3h

    Minicurso que é parte da componente curricular de graduação em Estatística Aplicada a Engenharia Química da Universidade Federal da Bahia, contando com uma Motivação Inicial, Breve História da Análise por Componentes Principais, considerada por alguns a Primeira Ferramenta de Inteligência Artificial. Introduzimos a biografia de alguns matemáticos, como Pearson, Hotelling e Cauchy, apresentando como exemplo um Modo Intuitivo breve da técnica, seguido de uma Breve Introdução formal, com Aplicações / Usos em Materiais, repetido com um exemplo Passo a Passo levando em consideração o Uso Álgebra Matricial, finalizado com um exemplo clássico.
    Room: 107/108 A

  • 14:00 - 17:00
    SC9 - Phase-ID and Structural Characterization of Materials using X-ray Powder Diffraction techniques
    Prof. J. Miguel Delgado Q., Prof. Fabio Furlan Ferreira, Prof. Graciela Díaz de Delgado (Universidad de Los Andes, ULA, Mérida, Venezuela, Universidade Federal do ABC – UFABC, Santo André, SP, Brazil)
    Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers

    Duration: 6h (morning and afternoon)

    X-Ray Powder Diffraction is one of the most powerful methods used in the characterization of materials for scientific and technological purposes in diverse areas, including materials science. A key initial step in these characterizations, performed in an impressive array of materials which includes nanomaterials, is the identification of the particular phase of the material of interest. For this, the fingerprint nature of the X-ray powder diffraction patterns leads to the proper identification after comparing the recorded diffraction pattern, using sophisticated search/match algorithms, with a database containing more than a million powder patterns. In this minicourse, the fundamentals of the Phase-ID process will be reviewed and demonstrated and a general overview of the structural characterization of materials using X-Ray Powder Diffraction will be presented.
    Room: 109 A
109 B

  • 14:00 - 17:30
    BRICS-1 - BRICS / SESSION I: Collaboration opportunities in materials science and nanotechnology and projects among BRICS countries
    This session marks the opening of the 7th Meeting of the BRICS Working Group (WG) on Materials Science and Nanotechnology, held in parallel with the XXIII B-MRS Meeting and integrated into the official BRICS calendar during Brazil’s presidency of the bloc. The session is open to all participants of the B-MRS Meeting, providing an opportunity for direct interaction, including questions and discussions with representatives from each member country.

    The BRICS Working Group on Materials Science and Nanotechnology was established in accordance with the Declaration of the BRICS countries, signed in Hangzhou at the 5th Meeting of the Ministers of Science, Technology and Innovation (STI) on 2017. The first meeting of this Working Group was held in Russia in 2017, and annual meetings have been organized since 2020. The key goals of the WG are to foster international cooperation among BRICS countries in materials science and nanotechnology and to identify high-priority research areas for joint international research and development projects.

    During the session, a comprehensive overview of the WG’s activities will be presented, with emphasis on the initiatives carried out and projects supported in materials science and nanotechnology — fields recognized as strategic for technological innovation and sustainable development. Each participating country will share its main governmental programs, research funding policies, initiatives aimed at entrepreneurship and innovation, as well as the research infrastructures and platforms available for international collaboration.

    It will also highlight opportunities for cooperation among BRICS countries, underscoring the group’s role as a facilitator of scientific and technological partnerships that foster knowledge exchange, the development of new products, and innovative solutions. Future perspectives for the integration of national science and technology policies, the strengthening of collaborative networks, and the consolidation of joint projects will be discussed, reaffirming BRICS as a globally strategic bloc in advancing materials science and nanotechnology.
    Room: 109 B
Plenary

  • 18:00 - 18:30
    OC - Opening Ceremony
    Opening Ceremony
    Room: Plenary
Memorial Lecture
  • ML.1
    18:30 - 19:30
    4J6K - The Four Seasons of a Scientist's Career from Theoretical Physics to Bionanotechnology
    Antonio Ferreira Silva
    Room: Plenary

  • 19:30 - 21:00
    W - Welcome cocktail
    Welcome cocktail
Oral Session 1
  • A.SO1.1
    08:30 - 09:00
    4GDP - The adsorption of oleic acid on CaO(100): A DFT study (Invited Lecture)
    Maria Estela Pronsato; Ruben Eduardo Ambrusi; Graciela Brizuela; Alfredo Juan; Jorge Mario Marchetti
    Room: 101/102 A
  • A.SO1.2
    09:00 - 09:15
    4EYB - Adsorption of PE, PP and PP/PE copolymer on Ti3C2Tx MXenes from ab initio calculations
    Gabriel Gouveia Barbosa; João Pedro Vieira Garlippe; Suel Eric Vidotti; Anne Cristine Chinellato; Sydney Ferreira Santos; Roberto Gomes de Aguiar Veiga
    Room: 101/102 A
  • A.SO1.3
    09:15 - 09:30
    4DRQ - GEOMIMETISM FOR HYDROGEN PRODUCTION AND CARBON STORAGE
    Corinne Arrouvel
    Room: 101/102 A
  • A.SO1.4
    09:30 - 09:45
    4F62 - Design of small donor/acceptor molecular systems for photoinduced charge separation with density functional theory
    Reinaldo Vieira Dantas Filho; Thamiris Cescon dos Santos; Leonardo Rodrigues Moreira; Thiago Branquinho de Queiroz
    Room: 101/102 A
  • A.SO1.5
    09:45 - 10:00
    4FDA - When Size Meets Function: Unveiling Whole-Pore and Collective Effects in SBA-15 Systems
    Amanda Souza Alves; Maíra dos Santos Costa; Karla Furtado Andriani; Olga Gabriela Santos de Araújo
    Room: 101/102 A

  • 10:00 - 10:30
    C - Coffee break
    Coffee break
Plenary Session 1
  • PL-1.1
    10:30 - 11:30
    4J6R - AI and SERS for Next-Gen Sensing
    Xing Yi Ling
    Room: Plenary
Oral Session 2
  • A.SO2.1
    11:30 - 12:00
    4J6D - Understanding wave/electron beam-matter interactions at nanoscale: From DFT calculations to technological applications (Invited Lecture)
    Juan Andrés
    Room: 101/102 A
  • A.SO2.2
    12:00 - 12:15
    4HFH - Understanding polymer pyrolysis-induced defect healing in graphene
    Joao Pedro Dotto de Matos; Claire Senger; Reika Katsumata; Andre R. Muniz
    Room: 101/102 A
  • A.SO2.3
    12:15 - 12:30
    4HSE - Machine Learning Accelerating Materials Simulations: from Universal Interatomic Potentials to Electronic Structure
    Gabriel Ravanhani Schleder
    Room: 101/102 A

  • 12:30 - 14:00
    L - Lunch
    Lunch
Oral Session 3
  • A.SO3.1
    14:00 - 14:30
    4GYV - Hydrogen storage in two-dimensional transition metal dichalcogenides (Invited Lecture)
    Andreia Luisa da Rosa; Andreia Luisa da Rosa; Flavio Bento de Oliveira
    Room: 101/102 A
  • A.SO3.2
    14:30 - 14:45
    4FEG - Niquel and Ni/Mo alloys for improved hydrogen evolution reaction activity: a theoretical study
    Ricardo Faccio; Luciana Fernández Werner; Martin Esteves; Lucia Amy
    Room: 101/102 A
  • A.SO3.3
    14:45 - 15:00
    4G2T - Curvature and Deformation in Janus CrSSe TMD: Insights from Density Functional Theory
    Juan Rafael Gomez Quispe; Pedro Alves da Silva Autreto
    Room: 101/102 A
  • A.SO3.4
    15:00 - 15:15
    4ERT - Computational Insights into Two-Dimensional M3(HHTP)2 Metal-Organic Frameworks as ORR/OER Electrocatalysts
    Walter Orellana; Pedro Henrique Souza
    Room: 101/102 A
  • A.SO3.5
    15:15 - 15:30
    4FBX - Computational Investigation of Plant Melanins: density functional theory-based calculation on p-Coumaric Acid Oligomers
    João Pedro Dionizio; João Paulo Cachaneski-Lopes; Augusto Batagin-Neto
    Room: 101/102 A
  • A.SO3.6
    15:30 - 15:45
    4FWS - DFT Investigation of Electronic and Structural Properties in MOF-74: Effects of Metal Substitution and Ligand Modification.
    Davi Vasconcelos Coura Ferreira; Luiz Cláudio de Carvalho; Simone Silva Alexandre
    Room: 101/102 A
  • A.SO3.7
    15:45 - 16:00
    4FJP - Structural and Electronic Properties of Two-Dimensional Metal-Organic Frameworks M3(4hypymca)3 for M(3d) and M(4d) Transition Metals: A DFT Study
    Victor Hoyos-Sinchi; Pedro Henrique Souza; Walter Orellana
    Room: 101/102 A

  • 16:00 - 16:25
    C - Coffee break
    Coffee break
Plenary Session 2
  • PL-2.1
    16:25 - 17:25
    4J6S - MXenes with a Multitude of Functionalities – Building the Materials of the Future
    Yury Gogotsi
    Room: Plenary
Oral Session 4
  • A.SO4.1
    17:30 - 18:00
    4EFQ - Quantum modeling combined with experiments to unravel the influence of interface defects on conduction mechanisms in CeO2 semiconductors. (Invited Lecture)
    Miguel Adolfo Ponce; Alexandre Zirpoli Simoes; Henrique Piccoli Moreno; Elson Longo; Leandro Silva Rosa Rocha; Anderson dos Reis Albuquerque; Julio Ricardo Sambrano
    Room: 101/102 A
  • A.SO4.2
    18:00 - 18:15
    4DYP - Chiral domain walls in centrosymmetric FePd thin films
    Juan German Cornelio Palma; Annika Stellhorn; Alicia Backs; Anders Bergman; Angela Burlamaqui Klautau; Helena Maria Petrilli; Ivan de Paula Miranda
    Room: 101/102 A
  • A.SO4.3
    18:15 - 18:30
    4F6D - When corrosion meets catalysis: A catalyst-inspired approach to modelling corrosion
    Karla Furtado Andriani; Maíra dos Santos Costa; Olga Gabriela Santos de Araújo; Amanda Souza Alves
    Room: 101/102 A
Poster Session 1
  • A.PS1.1
    18:30 - 20:00
    4GDR - The SiC(100)/Fe(110) interface as a possible candidate for RPVs: a DFT study
    Mauro Patrignani; Pablo Bechthold; Estela Andrea Gonzalez; Mario German Sandoval; Paula Veronica Jasen; Carlos Alejandro Figueroa; Alfredo Juan
    Room: Poster Exhibition Area
  • A.PS1.2
    18:30 - 20:00
    4HVE - Bibliometric analysis in the field of semiconductors
    Ana Valéria Santos de Lourenço; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.3
    18:30 - 20:00
    4ESE - Chemical sensors based on graphene/polypyrrole nanocomposites: a computational study
    Augusto Cisconi Deienno; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • A.PS1.4
    18:30 - 20:00
    4HRW - Predicting Adsorption Energies for Methanol Electro-oxidation Intermediates on Pt: A Machine Learning Approach
    Bruno Santana Sampaio; Hamilton Brandão Varela de Albuquerque; Antonio Gustavo Sampaio de Oliveira-Filho
    Room: Poster Exhibition Area
  • A.PS1.5
    18:30 - 20:00
    4DY2 - Jacutingaite-based Catalysts for Green Hydrogen Generation: Insights from Theory
    Caique Campos de Oliveira; Pedro Alves da Silva Autreto
    Room: Poster Exhibition Area
  • A.PS1.6
    18:30 - 20:00
    4E2A - Study of platinum nanoparticles for hydrogen evolution reactions: Bringing experiments closer to theory
    Carlos Eduardo Gonçalves Santos; Yohanna de Macedo Moura; Giovanna Vulcão Colares; María Fernanda Figueroa Estrada; Santiago J.A. Figueroa; Valeria Spolon Marangoni; James Moraes de Almeida
    Room: Poster Exhibition Area
  • A.PS1.7
    18:30 - 20:00
    4DN2 - Studies of order-disorder phase transitions on the Si (001) surface using spin models
    Cássio Longati Nunes; Wagner Souza Machado; Jander Pereira dos Santos
    Room: Poster Exhibition Area
  • A.PS1.8
    18:30 - 20:00
    4ENB - Electronic structure of hydrogenated diamond/Al₂O₃ heterostructure
    Eliezer Fernando de Oliveira; Anand B. Puthirath; Xiang Zhang; Robert Vajtai; Pulickel Ajayan
    Room: Poster Exhibition Area
  • A.PS1.9
    18:30 - 20:00
    4EHM - Simulating water metal interfaces using neural-network trained force fields
    Alexandre Reily Rocha; Luana Sucupira Pedroza; Filipe Matusalém de Souza
    Room: Poster Exhibition Area
  • A.PS1.10
    18:30 - 20:00
    4H2S - Data-Driven First Principles Insights into Elementary Reactions for Fuel Cell Innovation
    Gabriela Volpini Soffiati; GUILHERME DA SILVA SANTOS; Pedro Nunes de Oliveira Júnior; Caetano Rodrigues Miranda
    Room: Poster Exhibition Area
  • A.PS1.11
    18:30 - 20:00
    4FMN - Tunable transport properties of graphenylene-based nanoscale devices
    Gabriel Henrique Batista; Leonardo Villegas-Lelovsky; Ricardo Paupitz Barbosa dos Santos
    Room: Poster Exhibition Area
  • A.PS1.12
    18:30 - 20:00
    4ERQ - Surface properties of the polymorphic cubic phase of halide perovskites
    Gabriel Xavier Pereira; Lucas Martin Farigliano; Gustavo Martini Dalpian
    Room: Poster Exhibition Area
  • A.PS1.13
    18:30 - 20:00
    4H6B - First-Principles Approaches to Materials Design for Electrolyzers
    GUILHERME DA SILVA SANTOS; Gabriela Volpini Soffiati; Caetano Rodrigues Miranda
    Room: Poster Exhibition Area
  • A.PS1.14
    18:30 - 20:00
    4GPC - Carbon quantum dot for efficient nitric oxide delivery systems: Investigation of electronic transitions and pH effect
    Henrique Rodrigues Souza Silva; Orisson Ponce Gomes; Paulo Noronha Lisboa-Filho; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • A.PS1.15
    18:30 - 20:00
    4HAD - Solvent effects on the conformation of a phosphate-functionalized fullerene
    Henrique Rodrigues Souza Silva; Silvia Letícia Fernandes; Paulo Noronha Lisboa-Filho; Augusto Batagin-Neto
    Room: Poster Exhibition Area
  • A.PS1.16
    18:30 - 20:00
    4FWV - Metal Intercalation in Graphene Bilayers: A theoretical investigation
    Jéssica de Oliveira Fernandes; Ricardo Paupitz Barbosa dos Santos
    Room: Poster Exhibition Area
  • A.PS1.17
    18:30 - 20:00
    4EJA - Low Energy Positron Scattering by Pyridine and Pyrimidine.
    João Gabriel da Costa Benetti
    Room: Poster Exhibition Area
  • A.PS1.18
    18:30 - 20:00
    4HVS - Study of the adsorption of organic solvent molecules on MXenes by first-principles calculations
    João Pedro Vieira Garlippe; Gabriel Gouveia Barbosa; Roberto Gomes de Aguiar Veiga
    Room: Poster Exhibition Area
  • A.PS1.19
    18:30 - 20:00
    4FPY - Calculation of Judd-Ofelt Parameters: Development of Software for Rare Earth Calculations
    João Vitor Lemos Medeiros; Danilo Mustafa
    Room: Poster Exhibition Area
  • A.PS1.20
    18:30 - 20:00
    4EMC - Electronic Structure of Thiophene-Based Polymers/ReS₂ Heterostructures: An In Silico DFT Study.
    Jorge Arce-Molina; Filipe Matusalém de Souza; Luiz Cláudio de Carvalho; Alexandre Reily Rocha; Yunier Garcia-Basabe; Dunieskys Roberto Gonzalez Larrude
    Room: Poster Exhibition Area
  • A.PS1.21
    18:30 - 20:00
    4HGK - A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne
    José Artigas dos Santos Laranjeira; Kleuton Antunes Lopes Lima; Nicolas Ferreira Martins; Luiz Antônio Ribeiro Júnior; Douglas Soares Galvão; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.22
    18:30 - 20:00
    4HGX - Electronic Structure and Thermoelectric Behavior of the New Halide Double Perovskite Cs2GeRuCl6
    José Artigas dos Santos Laranjeira; Sergio Alves de Azevedo; Anderson dos Reis Albuquerque; Luís Antônio Cabral; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.23
    18:30 - 20:00
    4ESY - Data analysis and vibrational calculations of principals microplastic in beach sediments.
    Julian Mateo Rayo Alape; Mohd Rashidi Abdull Manap; Herculano da Silva Martinho
    Room: Poster Exhibition Area
  • A.PS1.24
    18:30 - 20:00
    4ES2 - Porosity by Ion Beam Irradiation: Simulation using Cellular Potts Model
    Julio Cesar Rohr; Rafael Lopes dos Santos Taschetto; Raquel Giulian; Gilberto Lima Thomas; Livio Amaral
    Room: Poster Exhibition Area
  • A.PS1.25
    18:30 - 20:00
    4HWA - Hydrogen Storage Engineering in PHE-graphene Monolayer via Potassium (K) Decoration
    José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins; Xihao Chen; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.26
    18:30 - 20:00
    4ES4 - Engineering the work function of indium tin oxide via self-assembled monolayer for stable organic solar cells: a theoretical study
    Leonardo Rodrigues Moreira; Reinaldo Vieira Dantas Filho; Thiago Branquinho de Queiroz
    Room: Poster Exhibition Area
  • A.PS1.27
    18:30 - 20:00
    4FEJ - Theoretical exploration of stability, adsorption energy and diffusion mechanism of multivalent ions (Mg2+, Al3+, Ca2+, Zn2+) on the surface of MXenes T3C2Tx (Tx = OH, O, F, Cl, Br, and I).
    Luciana Fernández Werner; Martin Esteves; Fernando Pignanelli; Benjamín Montenegro; Lucia Amy; Ricardo Faccio
    Room: Poster Exhibition Area
  • A.PS1.28
    18:30 - 20:00
    4FE6 - Understanding the effects of laser and electron irradiation on AgX (X=Cl, Br and I): an ab initio study
    Luís Antônio Cabral; Edson Roberto Leite; Elson Longo; Miguel San-Miguel; Juan Andrés; Edison Zacarias da Silva
    Room: Poster Exhibition Area
  • A.PS1.29
    18:30 - 20:00
    4GAN - A theoretical approach to decode the photocatalytic properties of TMDs materials: understanding the excitons behavior
    Jéssica de Bona; Luis Henrique da Silveira Lacerda
    Room: Poster Exhibition Area
  • A.PS1.30
    18:30 - 20:00
    4GAV - Unveiling the influence of metal substitution on the properties of MOF-199: a DFT investigation
    Chantal Dóris Jacomelli; Luis Henrique da Silveira Lacerda
    Room: Poster Exhibition Area
  • A.PS1.31
    18:30 - 20:00
    4GSW - Electronic and Structural Properties of Modified AlN Surfaces for High-Power Device Applications
    Luiz Augusto Ferreira de Campos Viana; Nathan Rabelo Martins; Alan A. G. Santos; Daiane Damasceno Borges; Luisa M. R. Scolfaro; Pablo Damasceno Borges
    Room: Poster Exhibition Area
  • A.PS1.32
    18:30 - 20:00
    4FFF - On-surface catalytic process for AMoO4 (A = Zn, Ni) materials: A DFT study
    Marisa Carvalho de Oliveira; Renan Augusto Pontes Ribeiro; Elson Longo; Ary da Silva Maia; Iêda Maria Garcia dos Santos
    Room: Poster Exhibition Area
  • A.PS1.33
    18:30 - 20:00
    4FMY - Influence of sodium cations in the catalytic properties of FAU zeolite for ethylene conversion.
    Luan Moura; Martin Esteves; Luciana Fernández Werner; Ricardo Faccio; Sibele B.C. Pergher; Alexander Sachse
    Room: Poster Exhibition Area
  • A.PS1.34
    18:30 - 20:00
    4HAV - The role of Ag decoration on the volatile organic compounds (VOCs) sensing by GaN monolayer: Insights from DFT
    Mateus Sacardo Santos; Nicolas Ferreira Martins; José Artigas dos Santos Laranjeira; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.35
    18:30 - 20:00
    4HWK - A Novel 2D Semiconducting Allotrope of sp² Carbon: α-Naphthyldiene
    Mateus Sacardo Santos; Matheus Henrique Lacerda Copi Terzo; José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.36
    18:30 - 20:00
    4HES - Understanding the Surface Structure-Stability Relationship in Silver Chromate
    Augusto Facundes da Silva; Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • A.PS1.37
    18:30 - 20:00
    4HG6 - Surface Modification of Ag3PO4(110) with Silver Nanoparticles for Improved Catalysis
    Daniel Adrian; Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • A.PS1.38
    18:30 - 20:00
    4EBM - Theoretical study of Ni-modified B12N12 nanocages for CO detection
    Natanael de Sousa Sousa; Jaynne dos Santos Martins; Nailton Martins Rodrigues
    Room: Poster Exhibition Area
  • A.PS1.39
    18:30 - 20:00
    4HTB - Theoretical Investigation of Yttrium-Modified B12N12 Nanocage as a Sensor for Hydrogen Sulfide (H2S) Gas
    Wellington da Conceição Lobato do Nascimento; Natanael de Sousa Sousa; Jaynne dos Santos Martins
    Room: Poster Exhibition Area
  • A.PS1.40
    18:30 - 20:00
    4HED - Exploring Irida-graphene as an efficient anchoring material forlithium-sulfur batteries: A DFT study
    Nicolas Ferreira Martins; José Artigas dos Santos Laranjeira; Yusuf Zuntu Abdullahi; Julio Ricardo Sambrano
    Room: Poster Exhibition Area
  • A.PS1.41
    18:30 - 20:00
    4H4N - Multiscale Modeling of Catalytic Interfaces for Ethanol-Fueled Solid Oxide Fuel Cells
    Pedro Nunes de Oliveira Júnior; Gabriela Volpini Soffiati; Wagner Wlysses Rodrigues de Araujo; Caetano Rodrigues Miranda
    Room: Poster Exhibition Area
  • A.PS1.42
    18:30 - 20:00
    4FXA - Mechanical and structural properties of carbon nanocones using atomistic methods
    Raul Eiji Hirassawa; Ricardo Paupitz Barbosa dos Santos
    Room: Poster Exhibition Area
  • A.PS1.43
    18:30 - 20:00
    4FZE - Electronic transport in Biphenylene nanoflakes
    Ricardo Paupitz Barbosa dos Santos; Gabriel Henrique Batista
    Room: Poster Exhibition Area
  • A.PS1.44
    18:30 - 20:00
    4DNT - In-silico Study of CO2 Adsorption on the TiO2 Anatase (001) Surface
    Richard Gabriel Freitas Guedes; Eduardo de Faria Franca; Guilherme Fernandes de Souza Miguel; Moacyr Comar Junior
    Room: Poster Exhibition Area
  • A.PS1.45
    18:30 - 20:00
    4HAA - Desveiling the Stability of Cu3Mo2O9 surfaces using First Principles calculations
    Theodora Wrobel von Zuben; Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • A.PS1.46
    18:30 - 20:00
    4EEH - Water Purification through carbon membranes: A theorical study
    Thiago José Thomé; Ricardo Paupitz Barbosa dos Santos
    Room: Poster Exhibition Area
  • A.PS1.47
    18:30 - 20:00
    4E6J - ROS Generation Mechanisms in Ag Semiconductors: Role of Surface Stability and Reactivity via DFT
    Thiago Trevizam Dorini; Miguel San-Miguel
    Room: Poster Exhibition Area
  • A.PS1.48
    18:30 - 20:00
    4DNC - Investigation of the Stability and Reactivity of Dimethylhexane Isomers via Computational Methods
    Daniel Sampaio de Oliveira; Welyson Tiano dos Santos Ramos
    Room: Poster Exhibition Area
  • A.PS1.49
    18:30 - 20:00
    4HHW - Computational study of starch-based depressants in mineral flotation
    Yasmim Rafaella C P Bernardes; Antônio Eduardo da Hora Machado; Guedmiller Souza de Oliveira; Marcos Napoleão Rabelo
    Room: Poster Exhibition Area

  • 10:00 - 10:30
    C - Coffee break
    Coffee break
Plenary Session 3
  • PL-3.1
    10:30 - 11:30
    4J6P - Designing and translating new biomaterials for advanced therapeutics and ultrasensitive biosensing
    Molly Stevens
    Room: Plenary

  • 12:30 - 14:00
    L - Lunch
    Lunch
Oral Session 7
  • A.SO7.1
    14:00 - 14:30
    4J6C - Multifunctional Semiconductors: From Fundamental Surface Properties to Environmental Applications (Invited Lecture)
    Amanda Fernandes Gouveia
    Room: 103/104 A
  • A.SO7.2
    14:30 - 14:45
    4FVZ - Rational Catalyst Design for CO₂-to-Ethanol Conversion: Insights from Coupled DFT and Machine Learning
    Giliandro Farias; Marcel Valério de Arruda; João V. V. Cassiano; Alvaro Torrez; Caetano Rodrigues Miranda
    Room: 103/104 A
  • A.SO7.3
    14:45 - 15:00
    4GRB - Computational Frontiers in Sustainable and Interactive Materials Design
    Caetano Rodrigues Miranda
    Room: 103/104 A

  • 16:00 - 16:25
    C - Coffee break
    Coffee break
Plenary Session 4
  • PL-4.1
    16:25 - 17:25
    4J6Q - Renewable Nanomaterial Assembly at Liquid Interfaces and Submerged Biofabrication
    Orlando Rojas
    Room: Plenary
Oral Session 8
  • A.SO8.1
    17:30 - 18:00
    4J6E - The Powerful of Computational Chemistry Techniques for Materials Design: From Molecules to Interfaces Applications (Invited Lecture)
    Luciano Tavares da Costa
    Room: 103/104 A
  • A.SO8.2
    18:00 - 18:15
    4EJR - HEXAGONAL ICE DENSITY DEPENDENCE ON INTER ATOMIC DISTANCE CHANGES DUE TO NUCLEAR QUANTUM EFFECTS
    Alexandre Reily Rocha; Lucas Thiago Siqueira de Miranda; Márcio Sampaio Gomes-Filho; Luana Sucupira Pedroza; Mariana Rossi
    Room: 103/104 A
  • A.SO8.3
    18:15 - 18:30
    4GFD - Impact of hydrogen on mechanical properties of nickel
    Ageo Meier De Andrade
    Room: 103/104 A

  • 21:00 - 01:00
    CP - Conference Party
    Conference Party
Oral Session 9
  • A.SO9.1
    09:45 - 10:15
    4GEK - Novel 2D metallenes: stacking evolution and properties of goldene and its analogues (Invited Lecture)
    Luiz Antônio Ribeiro Júnior
    Room: 103/104 A
  • A.SO9.2
    10:15 - 10:30
    4FGT - Theoretical Evaluation of Adsorption in KFI and Chabazite Zeolites for the Separation of CO₂, CH₄, and N₂
    Boniek Evangelista Leita; Emanuel José alexandrino dos santos; Luiz Antônio Ribeiro Júnior; Alysson Martins Almeida Silva
    Room: 103/104 A
  • A.SO9.3
    10:30 - 10:45
    4HJW - Molecular dynamics investigation of CO₂ capture in carbon-based schwarzites: A topology-driven mechanism
    Aelton Baptista Santos; Pedro de Camargo Mazon; Cristiano Francisco Woellner
    Room: 103/104 A

  • 10:45 - 11:15
    C - Coffee break
    Coffee break
Oral Session 10
  • A.SO10.1
    11:15 - 11:45
    4EFG - Inelastic Neutron Scattering and computer modeling. (Invited Lecture)
    Anibal Javier Ramirez-Cuesta
    Room: 103/104 A
  • A.SO10.2
    11:45 - 12:00
    4FGH - Bidimensional Metal-Organic frameworks - Graphene heterostructures for energy conversion: A DFT Study
    Pedro Henrique Souza; Walter Orellana
    Room: 103/104 A
  • A.SO10.3
    12:00 - 12:15
    4FZV - Water Flow Through Polar and Non-polar Nanopores
    Elizane Efigenia de Moraes
    Room: 103/104 A
  • A.SO10.4
    12:15 - 12:30
    4GHM - Advances in understanding the complex dynamics of (nano)ceramics with machine learning interatomic potentials
    Pedro Henrique Machado Zanineli; Mauri Pereira dos Santos Junior; Bruno Focassio; Adalberto Fazzio; Gabriel Ravanhani Schleder
    Room: 103/104 A

  • 12:30 - 14:00
    L - Lunch
    Lunch

  • 16:00 - 16:25
    C - Coffee break
    Coffee break
Plenary Session 5
  • PL-5.1
    16:25 - 17:25
    4J6N - Sustainable hydrogen production from biogas using perovskite-structured as catalytic material
    Dulce Maria de Maria Melo
    Room: Plenary
109 B

  • 18:30 - 20:00
    BRICS-2 - BRICS / JOINT SESSION BRICS AND B-MRS: “Round Table: Disseminating BRICS Opportunities on Materials and Nanotechnologies”
    This round table will focus on disseminating opportunities within the BRICS framework in the fields of materials science and nanotechnology, offering a valuable space to present and discuss collaborative initiatives, funding programs, and networking possibilities among member countries. The session will showcase successful projects, highlight strategic areas for joint research, and explore potential pathways for strengthening international partnerships. This activity is part of the 7th Meeting of the BRICS Working Group (WG) on Materials Science and Nanotechnology, held in parallel with the XXIII B-MRS Meeting.
    Room: 109 B
109 B

  • 08:30 - 10:00
    ACS - ACS on Campus
    ACS on Campus
    Room: 109 B

  • 10:00 - 11:30
    CB/PS - Coffee break/Poster Session
    Coffee break/Poster Session
Plenary Session 6
  • PL-6.1
    11:30 - 12:30
    4J6T - The science and policy of the Just Energy Transition
    Daniel Kammen
    Room: Plenary

  • 12:30 - 14:00
    CC - Closing ceremony
    Closing ceremony