SC2 - Beyond Classical Force Fields: A Hands-On Introduction to Machine Learning Potentials
SC3 - Functional Materials for Energy, Electronics, Healthcare, and Intelligent Surfaces: Processing Technologies and Applications
09:00 - 14:00
SC5 - Majorana Fermions in Nanowires: From Fundamentals to Real Devices
SC6 - Cristalografia na Ciência e Engenharia de Materiais: da Difração de Raios X à Cristalografia Quântica e o Design de Materiais
SC7 - Espectroscopia de elétrons excitados por raios-x (XPS) - Fundamentos e Aplicações / X-Ray Phothoelectron spectroscopy (XPS) - Fundamentals and Applications
SC9 - Introduction and Perspectives of High Entropy Alloys and Materials
14:00
17:00
14:0017:00
Short Courses
14:00 - 17:00
14:00 - 17:00
SC1 - Certificação e regulamentação de nanomateriais
SC2 - Beyond Classical Force Fields: A Hands-On Introduction to Machine Learning Potentials
SC3 - Functional Materials for Energy, Electronics, Healthcare, and Intelligent Surfaces: Processing Technologies and Applications
SC4 - Young Researchers´School: Tutorial on Scientific Writing and the Editorial Process
SC5 - Majorana Fermions in Nanowires: From Fundamentals to Real Devices
SC6 - Cristalografia na Ciência e Engenharia de Materiais: da Difração de Raios X à Cristalografia Quântica e o Design de Materiais
SC7 - Espectroscopia de elétrons excitados por raios-x (XPS) - Fundamentos e Aplicações / X-Ray Phothoelectron spectroscopy (XPS) - Fundamentals and Applications
SC8 - Single crystal growth and their technological applications
SC9 - Introduction and Perspectives of High Entropy Alloys and Materials
SC10 - Modelagem computacional aplicada à remediação ambiental
18:00
19:30
18:0019:30
18:00 - 19:30
18:00 - 19:30
OC/ML - Opening Ceremony and Memorial Lecture
19:30
21:00
19:3021:00
19:30 - 21:00
19:30 - 21:00
WCC - Welcome Cocktail
08:30
10:00
08:3010:00
10B - Asa 2
08:30 - 10:00
OS.N.1 - Oral Session 1
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
08:30 - 10:00
08:30 - 09:00Invited Lecture
4E6J - Exploring the use of AI tools for scientific publication: Advantages, disadvantages, and authorship (Invited Lecture)
Rudolph, H. - Progress in Surface Science
09:00 - 09:15Oral
4GBM - Theoretical Exploration of Hydrogen Interaction in High-Entropy Materials: The Role of Structural Disorder and Electronic States
AUTRETO, P. A.S. - Federal University of ABC
09:15 - 09:30Oral
4JCW - Oxidation Group Distribution in Graphene Oxide: Effects on Electronic Properties
RUAS, C. M. C. - Centro Nacional de Pesquisa em Energia e Materiais
09:30 - 09:45Oral
4EJK - Investigating Ferromagnetism and Magneto-Optical Properties in Heavily Fe-Doped Semiconductors: A DFT Study
ZARPELLON, J. - Universidade Federal do Paraná
09:45 - 10:00Oral
4FD6 - Laser-Driven Nonequilibrium Processes in Semiconductors: Structural Disorder, Nanocluster Formation, and Emerging Properties
A. Cabral, Luís - São Paulo State University São Paulo State University (UNESP), Universidade Estadual Paulista "Júlio de Mesquita Filho"
10:00
10:30
10:0010:30
10:00 - 10:30
10:00 - 10:30
CB - Coffee Break
11:30
12:30
11:3012:30
10B - Asa 2
11:30 - 12:30
OS.N.2 - Oral Session 2
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
11:30 - 12:30
11:30 - 12:00Invited Lecture
4G6J - Emergence and Control of Topological States in Stacked Bi2Te3-Based Heterostructures (Invited Lecture)
FAZZIO, A. - Centro Nacional de Pesquisa em Energia e Materiais
12:00 - 12:15Oral
4FMS - Interfacial properties analysis via a machine learning framework: from molecular dynamics simulations to contact angle prediction
DA CAMPO, Y. A. S. - Universidade Federal de Santa Maria
12:15 - 12:30Oral
4EWD - Atomistic Insights into the Activity of Bi2Te3-based Heterostructures derived from Thermoelectric Waste for Hydrogen Evolution
OLIVEIRA, C. C. D. - Universidade Federal do ABC
12:30
14:00
12:3014:00
12:30 - 14:00
12:30 - 14:00
L - Lunch
14:00
16:00
14:0016:00
10B - Asa 2
14:00 - 16:00
OS.N.3 - Oral Session 3
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
14:00 - 16:00
14:00 - 14:30Invited Lecture
4DP6 - Oxygen interaction with 2H-MoS2 monolayers (Invited Lecture)
ROSA, A. L. D. - Universidade Federal de Goiás
14:30 - 14:45Oral
4JHW - Glaphynes: A Hybridization of Two-Dimensional Silica Glass and Graphyne
FABRIS, G. D. S. L. - State of University of Campinas
14:45 - 15:00Oral
4JAF - Atomistic insights into metal incorporation in two-dimensional layered materials
FABRIS, G. D. S. L. - Universidade Estadual de Campinas
15:00 - 15:15Oral
4GDX - Investigating Interfacial Coupling in Janus XP3-based 2D Heterostructures for Optoelectronic and Catalytic Applications
LIMA, E. N. - Federal University of Mato Grosso
15:15 - 15:30Oral
4GXR - Engineering Periodic 2D Carbon Hybrids from Octagon-Connected Allotropes: A First-Principles Study and Molecular Dynamic simulations
QUISPE, J. R. G. - Federal University of ABC
15:30 - 15:45Oral
4FHE - DFT Study of Higher Coverage Glycerol Adsorption on CaO (001): Towards Understanding Calcium Glycerolate Formation
BECHTHOLD, P. I. - CONICET
15:45 - 16:00Oral
4E4A - Assessing Fluxionality Effects on Small Clusters of High Interest for Hydrogen Evolution Reaction
ROLDAO, J. C. - 1University of São Paulo
16:00
16:30
16:0016:30
16:00 - 16:30
16:00 - 16:30
CB - Coffee Break
17:30
18:30
17:3018:30
10B - Asa 2
17:30 - 18:30
OS.N.4 - Oral Session 4
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
17:30 - 18:30
17:30 - 18:00Invited Lecture
4DNT - Some recent advances in 2D materials and surface science seen through ab initio calculations (Invited Lecture)
LEBEGUE, S. - Centre National de la Recherche Scientifique
18:00 - 18:15Oral
4FTE - Unmixing paint: a case study of nonnegative matrix factorization on Cultural Heritage objects
SALEMA, C. S. - Universidade Federal de Minas Gerais
18:30
20:00
18:3020:00
Poster Exhibition Area
18:30 - 20:00
Session
Poster Session 1
N.PS1 - Poster Session 1
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
18:30 - 20:00
4DWC - Electronic—structure of In2O3 and its coupling with SnO2 for optoelectronic and gas—sensing applications
Sacardo Santos, Mateus - Universidade Estadual Paulista "Júlio de Mesquita Filho" Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4DZ4 - Nitric Oxide Reduction – A Density Functional Theory Study of Copper and Ruthenium Nanoparticles
XAVIER, E. J. - Centro Nacional de Pesquisa em Energia e Materiais Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4ETX - Theoretical Characterization of Au-Subnanoclusters: Charge and Structure for the Catalytic Performance
Machado, M. M. - Federal University of Paraná Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GAN - Surface electronic structure and reaction pathways for CO2 photoreduction: a DFT study of ZnO, g-C3N4, and MXenes materials
KOCH, B. - Federal University of Santa Catarina Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GBR - Clarifying the reactive oxygen species formation on TMDs monolayers: a DFT investigation of H2O and O2 adsorption on MoS2 surfaces
BONA, J. D. - Federal University of Santa Catarina Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GCC - DFT investigation of three-dimensional and bi-dimensional Cu3(BTC)2 and Mo3(BTC)2 MOFs
JACOMELLI, C. D. - Federal University of Santa Catarina Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4DRH - Theoretical Studies in Heterogeneous Catalysis of PtNi Nanoparticles Supported on TiO2 for the Water–Gas Shift Reaction
CANDIDO, G. H. F. - Universidade Estadual de Campinas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FSK - Hydrogen evolution reactions on LiCoO2 and LiC6 surfaces: a computational study
SILVEIRA, T. H. B. - Federal University of Santa Catarina Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GHN - Structural and electronic properties of SiO2 nanotubos: a DFT investigation
FONSECA, R. S. D. - Federal University of Santa Catarina Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4DRJ - Surface-Dependent Electronic Properties and ROS Formation Mechanisms in ZnWO4
MARTINS, T. A. C. - Universidade Estadual de Campinas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FNG - Computational assessment of corrosion and cathodic protection in subsea flexible pipe considering species permeation
FERNANDES, L. A. D. - Instituto de Tecnologia para o Desenvolvimento, Universidade Federal do Paraná Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FPX - Janus ZrNbCO2 MXene as a next-generation anode for Li-, Na-, and K-ion batteries from ab initio calculations
M. GONZALO, F. - São Paulo State University Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FRA - Surface reactivity of multifunctional ZnMoO4: An experimental and theoretical study
OLIVEIRA, M. C. D. - Universidade Federal da Paraíba Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FRZ - Investigation of the interfacial properties of a c-BN/diamond [111] heterostructure for technological applications.
SANTOS, G. N. D. - São Paulo State University (UNESP), BauruSchool of Sciences, Department of Physics and Meteorology, Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FSW - Mathematical modeling of interfacial phenomena on surfaces of coated metal alloys under corrosive effect
OLIVEIRA, D. R. - University of Brasília Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FXH - Interpretable Machine Learning Models Using Clustering for Critical Temperature Prediction of Superconductors
SANTOS, J. G. A. D. - Centro Nacional de Pesquisa em Energia e Materiais Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GDT - MXenes as Functional Materials for Perovskite Solar Cells: A First-Principles Investigation
Del Rei Silva, Selena - São Paulo State University (UNESP), BauruSchool of Sciences, Department of Physics and Meteorology, Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GDV - DFT investigation of cis-1,4-polyisoprene adsorbed on a CuZn oxide surfac
LUCREDIO, L. - Federal University of ABC Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GEJ - Antiferromagnetic Ising model applied to the Si(001) surface based on effective field theory in clusters with n sites.
NUNES, C. L. - Universidade Federal de São João Del Rei Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GPG - Local Study of Phase Transitions in Cation Ordered Perovskites
ASSALI, L. V. C. - Physics Institute, University of Sao Paulo Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GPZ - Structure-Energetics Relationships In TiX₂ (X = O, S, Se, Te) Surfaces: Impact Of Anion Substitution
GRISON, T. G. - Universidade Federal de Pelotas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GRG - Bonded particle model of truss lattices
BERGAMASCO, J. - Universidade Federal do ABC Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GT4 - Diffusion-Based Generative Model for the Inverse Design of 2D Periodic Materials
EUCLIDES, H. D. O. - Science and Technology Institute, Federal University of São Paulo Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
SAN-MIGUEL, M. - Universidade Estadual de Campinas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GXN - Ab initio and molecular dynamics investigation of fs-laser densified Sm3+ doped lithium-boron-aluminum glasses
CLAUDINO, F. - Universidade Federal de Alagoas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4GXP - Ab initio and molecular dynamics investigation of fs-laser densified CdS-doped phosphate glasses
CLAUDINO, F. - Universidade Federal de Alagoas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4DRY - Transport properties of low-dimensional transition-metal dichalcogenides
NETO, O. F. D. S. - Universidade Federal de Goiás Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4DS2 - Segregation of Pt atoms at defects in MXenes through hybrid Monte Carlo–molecular dynamics simulations with machine-learning potentials
SANTOS, R. C. F. D. - Universidade Federal do ABC Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4JAV - All-Atom Modelling of Lipid-Peptide Interfaces: Capturing the Modulation of Membrane Properties by Chiral Centres
ANTONI, K. A. - Universidade Federal de Ciências da Saúde de Porto Alegre Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4JGH - Halogen Termination and Defect Effects on the Electronic Properties of MXenes: A First-Principles Study
MAFUZO, G. D. C. - Federal University of Paraná Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
08:30
10:00
08:3010:00
10B - Asa 2
08:30 - 10:00
OS.N.5 - Oral Session 5
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
08:30 - 10:00
08:30 - 09:00Invited Lecture
4GAP - How it Started…How it is Going: from Atoms and Molecules to Technological Applications of New Materials. A Journey through Innovation (Invited Lecture)
ANDRÉS, J. - Universitat Jaume I
09:00 - 09:15Oral
4DPM - Interplay between structural, electronic and topological properties in low-dimensional tellurium
ARAÚJO, G. E. G. - Universidade Federal de Goiás
09:15 - 09:30Oral
4EAD - Theoretical approach for enhancing ZnO-based sensors: Effects of humidity
GOMES, I. L. - Univerdade Federal de São Carlos
09:30 - 09:45Oral
4EG4 - Skyrmion dynamics in the presence of atomic interdiffusion
PETRILLI, H. M. - 1University of São Paulo
09:45 - 10:00Oral
4EXS - Probing H2 Adsorption Mechanisms in Hofmann-Type Frameworks via Neutron Spectroscopy and First-Principles Modelling
SANTOS, A. B. - Institut Laue-Langevin, Institut National Polytechnique de Grenoble
10:00
10:30
10:0010:30
10:00 - 10:30
10:00 - 10:30
CB - Coffee Break
11:30
12:30
11:3012:30
10B - Asa 2
11:30 - 12:30
OS.N.6 - Oral Session 6
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
11:30 - 12:30
11:30 - 11:45Oral
4EZ2 - Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach
SILVA, G. R. D. - Federal University of Paraná
11:45 - 12:00Oral
4HCQ - Use of Computational Approaches to Accelerate the Development of Improved Industrial Chemical Processes for Lignocellulosic Biomass Valorization
COSTA, F. P. - Instituto Nacional de Metrologia, Qualidade e Tecnologia
12:00 - 12:15Oral
4HFB - Cross-Geometry Transferability of Universal Machine Learning Interatomic Potentials: Dynamics of Atomic Oxide Nanowires
ZANINELI, P. H. M. - Centro Nacional de Pesquisa em Energia e Materiais
12:15 - 12:30Oral
4GPD - PAC and DFT Local Distortions Study in Ca2Mn1-xTixO4 Layered Perovskites
ASSALI, L. V. C. - Physics Institute, University of Sao Paulo
12:30
14:00
12:3014:00
12:30 - 14:00
12:30 - 14:00
L - Lunch
14:00
15:00
14:0015:00
10B - Asa 2
14:00 - 15:00
OS.N.7 - Oral Session 7
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
14:00 - 15:00
14:00 - 14:30Invited Lecture
4GRQ - Atomistic Insights into Halide Perovskites (Invited Lecture)
DALPIAN, G. M. - Universidade de São Paulo
14:30 - 14:45Oral
4FES - Predicting the efficiency of electrocatalysts for hydrogen production by machine learning techniques
BAUM, F. - Universidade Federal da Integração Latino-Americana
14:45 - 15:00Oral
4DVQ - A DFT/B3LYP investigation on the magnetic ordering of the CaFeO3 cubic and orthorhombic phases
LAZARO, S. R. D. - Universidade Estadual de Ponta Grossa
15:00
16:00
15:0016:00
15:00 - 16:00
15:00 - 16:00
SC - Special Session
PW - Discussion Panel: Women in Material Science
16:00
16:00
16:0016:00
16:00 - 16:00
16:00 - 16:00
CB - Coffee Break
17:30
18:30
17:3018:30
10B - Asa 2
17:30 - 18:30
OS.N.8 - Oral Session 8
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
17:30 - 18:30
17:30 - 18:00Invited Lecture
4EKB - Deciphering the Configurational Landscape of Metallic Nanoclusters: Molecular Dynamics and Machine Learning for Physical-Chemical Rationalization (Invited Lecture)
GUEDES-SOBRINHO, D. - Federal University of Paraná
SCHLEDER, G. R. - Brazilian Center for Research in Energy and Materials, Federal University of ABC
18:30
20:00
18:3020:00
Poster Exhibition Area
18:30 - 20:00
Session
Poster Session 2
N.PS2 - Poster Session 2
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
18:30 - 20:00
4EBF - Unraveling Cation Effects on the Electrical Double Layer and Electro-oxidation Reactions via a Grand Canonical Approach
Mateus A M Paiva - Universidade Estadual de Campinas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EEH - Energy Prediction of Graphene Systems by Neural Networks from the Radial Distribution Function
MOURA, A. G. G. - Federal University of Paraná Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EF2 - Analysis of the magnetic properties of LaMnO₃ perovskite via the Blume-Capel model: a comparison between mean-field and effective-field theories.
VIEIRA, V. T. D. P. - Universidade Federal de São João Del Rei Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EF4 - Study of the Magnetic and Thermodynamic Properties of LaMnO3 via the Gibbs-Bogoliubov Inequality with Multi-Site Clusters
NASCIMENTO, G. B. B. D. - Universidade Federal de São João Del Rei Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EFA - Solar radiation spectral beam splitter for hybrid photovoltaic/thermal systems with ITO and Ag multilayer thin films
FRANÇA, L. M. - Universidade Federal da Paraíba Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EGB - Theoretical DFT Study of the Activity of Core–Shell Nanoparticles for the Hydrogen Evolution Reaction
ONÓRIO, D. S. - Universidade Federal do ABC Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EPE - Titanium-Based Metallic Alloys: An Ab Initio Study of Surfaces
BONETTI, S. P. - Universidade Estadual Paulista "Júlio de Mesquita Filho" Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4ESC - Polymer adsorption on vicinal surfaces
RODRIGUES, N. T. - Centro Internacional de Física, Universidade de Brasília Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EVV - Unveiling Polymorphism in Perovskite Alloys: Workflow Automation and Thermodynamic Analysis via Density Functional Theory for Solar Cells Design
ARAUJO, L. O. - Universidade Tecnológica Federal do Paraná Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4F24 - Multiscale computational design of 2D high-entropy MOFs for hydrogen evolution via MLIP fine-tuning
DARIANI, G. G. - Federal University of ABC Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4F4P - CFD Based Modeling of Gas Separation in SSZ-13 and K-KFI Zeolite Membranes: Coupling Adsorption and Diffusion Mechanisms
LEITE, B. E. - Universidade de Brasília Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4F64 - A Machine Learning Software for Automated Fracture Classification in SEM Images on Metallic Alloy
TENORIO, M. - Universidade Federal do Rio Grande do Norte Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4F6K - AlN/Diamond and AlN/carbon-Q/Diamond heterostructures: a comparative DFT study on electronic and thermodynamic properties for applications in high-power electronic devices.
VIANA, L. A. F. D. C. - Instituto Federal de Educação, Ciência e Tecnologia de Minas Gerais Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FAH - Statistical Models for Magnetic Polymers
OLIVEIRA, E. L. D. - Universidade de Brasília Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
SILVA, L.B.C. - Federal University of Rio Grande do Sul Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FDX - Pressure-Induced Superconductivity Driven by Kagome Interstitial Electrons in Li5C and ω-Hf
A. Cabral, Luís - Universidade Estadual Paulista "Júlio de Mesquita Filho" Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FJ2 - Modeling of corrosion behavior in subsea sealing systems under marine exposure
FRANCO, A. M. P. - Instituto de Tecnologia para o Desenvolvimento, Universidade Federal do Paraná Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4FND - Anharmonic phonon transport and suppressed thermal conductivity in Janus γ-Sn2XY (X = S, Se; Y = Se, Te; X≠Y) monolayers
RAMIREZ RIVERA, V. J. - São Paulo State University Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4H2C - Theoretical investigation of ethane dehydrogenation over [GaH2]/ZSM-5 catalyst using cluster models
SOTO, . L. J. D. - Institute of Chemistry, University of São Paulo Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4H2J - Graphenylene-based nanodevices: An electronic transport study
BATISTA, G. H. - São Paulo State University São Paulo State University (UNESP) Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HBQ - Boosting the hydrogen production on CuNb2O6 surfaces
RIBEIRO, R. A. P. - Universidade do Estado de Minas Gerais Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HBY - Boron and Nitrogen substitutions on a class of 2-dimensional porous materials, the azulenoid kekulenes
Paupitz, R. - Sao Paulo State University - IGCE - Rio Claro Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HCN - First-Principles Investigation of Charge Transfer at the MoSe₂/H-Diamond Interface
OLIVEIRA, E. F. - Universidade Estadual Paulista "Júlio de Mesquita Filho" Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HJF - Investigating the role of vacancy engineering in enhancing polysulfide anchoring and conversion on double Mo2Ti2C3O2 MXene
NETO, L. F. - Faculdade de Ciências, Unesp - Campus de Bauru Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HMZ - Modeling of Surfactant-Assisted Sol–Gel Dip-Coating: Amphiphile Self-Assembly impact on Film Formation and Heterostructure Development
PEDRINI, L. F. K. - Faculdade de Ciências, Campus de Bauru Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HQ4 - Electronic and Mechanical Properties of Carbon-Based Conical Nanostructures: A Computational Study
HIRASSAWA, R. E. - São Paulo State University Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HVM - Self-ordered semiconductor nanostructures by direct overgrowth of released semiconductor membranes
DENEKE, C. - Universidade Estadual de Campinas Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4HZC - The MXenes family for clean and sustainable energy production.
SAMBRANO, J. R. - São Paulo State University, School of Science Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
4EQH - Multiscale atomistic study of PP/PE, PEO and PPO chains in Ti3C2O2 MXene surface
VEIGA, R. G. D. A. - Universidade Federal do ABC Track: N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
21:00
01:00
21:0001:00
21:00 - 01:00
21:00 - 01:00
CP - Conference Party
09:45
10:45
09:4510:45
10B - Asa 2
09:45 - 10:45
OS.N.9 - Oral Session 9
N - Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design
BRAGA, A. A. C. - Institute of Chemistry, University of São Paulo
10:15 - 10:30Oral
4HJE - Investigating the effects of polar phosphonic acid self-assembled monolayers on indium tin oxide electronic properties
MOREIRA, L. R. - Federal University of ABC, Universidade Federal do ABC
10:30 - 10:45Oral
4FAJ - Mechanistic Insights into the Oxygen Evolution Reaction on Hexagonal Birnessite from DFT Calculations
ZUBEN, T. W. V. - Universidade Estadual de Campinas
10:45
11:15
10:4511:15
10:45 - 11:15
10:45 - 11:15
CB - Coffee Break
12:30
14:00
12:3014:00
12:30 - 14:00
12:30 - 14:00
L - Lunch
16:00
16:30
16:0016:30
16:00 - 16:30
16:00 - 16:30
CB - Coffee Break
11:00
11:30
11:0011:30
11:00 - 11:30
11:00 - 11:30
CB - Coffee Break
12:30
14:00
12:3014:00
12:30 - 14:00
12:30 - 14:00
CC - Closing Ceremony
Presentation details
Beyond Classical Force Fields: A Hands-On Introduction to Machine Learning Potentials
09:00 - 12:00
Cristiano Francisco Woellner (Universidade Federal do Paraná)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
Machine learning interatomic potentials (MLIPs) are rapidly becoming an essential tool in computational materials science, offering near-DFT accuracy at a fraction of the computational cost. Despite their growing popularity, the barrier to entry remains high, most researchers interested in the field struggle to find a clear, practical starting point.
This short course is designed to change that. Over approximately five hours, participants will go through the complete workflow of building and using an MLIP: from organizing DFT reference data, to training an equivariant neural network potential, to running molecular dynamics simulations and extracting meaningful material properties. Everything runs on Google Colab, so no local installation or HPC access is needed, just a laptop and a Google account.
The course uses the MACE architecture as a working example and graphene as the target material, chosen for its well-characterized mechanical properties and relatively small unit cell, ideal for a training session with limited computational time. That said, the workflow and concepts covered are general and can be readily adapted to other architectures and materials.
No prior machine learning experience is required. A basic familiarity with Python and some exposure to atomistic simulation (DFT or classical MD) is enough to follow along comfortably, but even participants with little to no background in either will be able to engage with the hands-on activities and take away a working understanding of the workflow.
Presentation details
Functional Materials for Energy, Electronics, Healthcare, and Intelligent Surfaces: Processing Technologies and Applications
09:00 - 12:00
Daniela da Silva Nunes Gomes (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Emanuel Abreu Antunes Carlos (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Henrique Martiniano Vazão de Almeida (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Joana Maria Dória Vaz Pinto Morais Sarmento (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
This short course provides an integrated overview of functional materials and their role in emerging technological applications across energy, electronics, healthcare, and intelligent surfaces. The programme is structured into four focused one-hour modules, offering participants both a broad perspective and targeted insights into key areas of materials science.
The first module introduces functional materials, with particular emphasis on metal oxide nanomaterials and their applications in energy, while addressing materials for energy conversion and storage, as well as sustainability challenges, current technological limitations, and future opportunities. Particular attention will be given to device fabrication, cleanroom technologies, and advanced processing techniques (Prof. Joana Pinto).
The second module explores solution-based metal oxides and 2D materials, including advanced semiconductor materials, coating and printing technologies, and memristor devices for next-generation electronic technologies (Dr. Emanuel Carlos).
The third module focuses on biomaterials, with particular emphasis on tissue engineering and the development of materials for biomedical applications (Dr. Henrique Almeida).
The fourth module introduces intelligent surfaces, focusing on multifunctional nanomaterials and solution-based techniques for applications such as photocatalysis, self-cleaning, and environmental remediation (Prof. Daniela Gomes).
A transversal perspective on processing and manufacturing technologies will be integrated throughout the course, emphasising how material synthesis, fabrication methods, process optimisation, scalability, and technological integration influence material performance and ultimately determine the transition from laboratory-scale research to real-world applications.
Presentation details
Majorana Fermions in Nanowires: From Fundamentals to Real Devices
09:00 - 14:00
Carlos Egues (Instituto de Física de São Carlos)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers
Duration: 2h or 3h (afternoon)
Room: To be announced
The idea is to present a short introduction to the field of Majorana fermions in condensed matter physics. This is a very exciting branch of topological quantum computing. Microsoft has recently put out the chip "Majorana 1" [1], purportedly the world's first topological quantum processor. Currently one of the main challenges in this field is to find new suitable materials that combine superconductivity, strong spin orbit interaction, and magnetic interaction in a setting with "not-so-strong" disorder thus enabling platforms to host these novel Majorana qubits. I will also discuss some of the current related research being done in our group at IFSC/USP [2],[3].
[1] https://news.microsoft.com/azure-quantum/
[2] https://agencia.fapesp.br/trabalho-sugere-caminho-para-viabilizar-o-uso-de-estados-de-majorana-em-computacao-quantica/57038
[3] https://www.cnnbrasil.com.br/tecnologia/estudo-brasileiro-facilita-computadores-quanticos-mais-estaveis/
Presentation details
Cristalografia na Ciência e Engenharia de Materiais: da Difração de Raios X à Cristalografia Quântica e o Design de Materiais
09:00 - 12:00
Javier Ellena (IFSC-USP (BRASIL))
Natalia Alvarez (UDELAR (URUGUAI))
Florencia di Salvo (UBA (ARGENTINA))
Target audience: Master Students, PhD Students, Post-doctoral fellows
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
Este curso intensivo (4–6 horas) visa atender à comunidade multidisciplinar de Ciência e Tecnologia de Materiais, integrando fundamentos cristalográficos com aplicações práticas relevantes para pesquisadores da academia e profissionais da indústria.
Inserido no contexto do XXIV B-MRS Meeting 2026 — um evento que reúne milhares de participantes de áreas que vão desde a pesquisa básica até aplicações tecnológicas e industriais (SBPMat) — o curso aborda a cristalografia estrutural como ferramenta central para o entendimento, desenvolvimento e engenharia de materiais funcionais.
Partindo dos princípios da difração de raios X em monocristais, serão discutidas as etapas críticas da determinação estrutural com foco em problemas típicos de materiais: qualidade cristalina, desordem, interação intermolecular e correlação estrutura–propriedade. A abordagem enfatiza como a informação estrutural orienta o desempenho em aplicações como catálise, armazenamento de energia, eletrônica molecular e materiais híbridos.
Um dos eixos centrais será a introdução à cristalografia quântica aplicada a materiais, com ênfase no uso do NoSpherA2 (integrado ao Olex2) para refinamentos avançados da densidade eletrônica. Serão discutidos casos onde o modelo independente de átomos (IAM) se torna insuficiente, especialmente em sistemas com ligações metal–ligante, interações não covalentes e propriedades eletrônicas relevantes para materiais funcionais.
O curso também explorará o uso avançado da Cambridge Structural Database (CSD) e das ferramentas associadas desenvolvidas pela Cambridge Crystallographic Data Centre (CCDC) como plataformas para mineração de dados estruturais e engenharia de materiais baseada em dados estruturais. Serão apresentados fluxos de trabalho para:
Análise de tendências estruturais em grandes conjuntos de dados
Identificação de motivos estruturais em complexos de coordenação
Design e otimização de MOFs (Metal-Organic Frameworks)
Correlação entre geometria estrutural e propriedades funcionais
Casos de estudo envolvendo complexos de coordenação e MOFs serão utilizados para demonstrar como a integração entre cristalografia experimental, modelagem quântica e bases de dados acelera o desenvolvimento de novos materiais — um aspecto particularmente relevante para aplicações industriais e inovação tecnológica.
O formato do curso combina exposição conceitual com demonstrações práticas orientadas, permitindo aos participantes interagir diretamente com ferramentas computacionais amplamente utilizadas na área.
Como diferencial, o curso contará com o apoio institucional do CCDC, oferecendo aos participantes material didático especializado e licenças temporárias gratuitas das ferramentas da CSD para uso durante o curso, garantindo uma experiência prática alinhada com o estado da arte internacional.
Pré-requisitos: noções básicas de cristalografia são recomendadas, mas não obrigatórias.
Presentation details
Espectroscopia de elétrons excitados por raios-x (XPS) - Fundamentos e Aplicações / X-Ray Phothoelectron spectroscopy (XPS) - Fundamentals and Applications
09:00 - 12:00
Marcelo Eduardo Huguenin Maia da Costa (PUC-Rio)
Cesar Augusto Diaz Mendoza (UERJ)
Target audience: Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
Abordaremos neste curso os fundamentos e aplicações da técnica de espectroscopia de fotoelétrons. Será descrito os principios da técnica, a instrumentação necessária, as limitações e algumas aplicações em vários materiais. O curso será apresentado em português.
In this course, we will cover the fundamentals and applications of photoelectron spectroscopy. The principles of the technique, the required instrumentation, its limitations, and some applications in various materials will be described. The course will be presented in Portuguese.
Presentation details
Introduction and Perspectives of High Entropy Alloys and Materials
09:00 - 12:00
Isabela Dainezi (Federal University of São Carlos)
Francisco Gil Coury Federal University of São Carlos
Target audience: Undegraduate students, Master Students, PhD Students
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
High-entropy alloys (HEAs) have emerged as a transformative class of materials, enabling unprecedented combinations of mechanical strength, chemical stability, and high-temperature performance.
Given the relatively recent development of the field, significant challenges remain in establishing reliable design strategies and in understanding the mechanisms governing microstructural evolution and properties.
This short course provides a critical and up-to-date perspective on HEAs, going beyond conventional introductory approaches.
It begins with a concise overview of historical and foundational concepts, followed by a discussion of early design concepts that are no longer universally valid, such as the initial empirical criteria (e.g., atomic size difference, mixing enthalpy, and configurational entropy).
These parameters, although important in the early development of the field, have been shown to be insufficient as universal descriptors across all alloy systems. In this context, the course introduces the transition toward thermodynamics-based design, where CALPHAD approaches are employed as guiding tools.
A central focus of the course is placed on microstructural complexity, such as ordering phenomena, chemical partitioning, and phases stability, which are now understood as key factors controlling the performance of HEAs.
The second part of the course addresses major research directions in the field, with emphasis on mechanism-based understanding. Topics include mechanical behavior, aqueous corrosion resistance, high-temperature degradation, and hydrogen embrittlement.
By integrating insights from recent advances and ongoing research, this course aims to provide participants with a realistic and forward-looking understanding of the field, bridging the gap between simplified design concepts and the complex behavior observed in practice.
Targeted at undergraduate and graduate students, this course is particularly suited for those seeking a critical perspective on current challenges and emerging opportunities in advanced metallic materials.
Presentation details
Certificação e regulamentação de nanomateriais
14:00 - 17:00
Joyce Rodrigues de Araujo (Inmetro)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers
Duration: 2h or 3h (afternoon)
Room: To be announced
Este curso tem como objetivo capacitar profissionais, pesquisadores e especialistas da indústria quanto aos fundamentos, requisitos normativos e práticas aplicadas à certificação e regulamentação de nanomateriais. Serão abordados os principais conceitos relacionados à caracterização físico-química, metrologia, avaliação da conformidade e rastreabilidade, com foco nas particularidades dos materiais em escala nanométrica.
O conteúdo contempla a análise de normas técnicas nacionais e internacionais (como ISO e ABNT), diretrizes regulatórias, critérios de qualidade e segurança, além de metodologias para validação de resultados e estabelecimento de materiais de referência. Também serão discutidos os desafios associados à padronização, rotulagem, avaliação de riscos e inserção de nanomateriais no mercado global.
Ao final do curso, os participantes estarão aptos a compreender e aplicar requisitos regulatórios, contribuir para processos de certificação e apoiar o desenvolvimento seguro e confiável de produtos baseados em nanomateriais.
Presentation details
Beyond Classical Force Fields: A Hands-On Introduction to Machine Learning Potentials
14:00 - 17:00
Cristiano Francisco Woellner (Universidade Federal do Paraná)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
Machine learning interatomic potentials (MLIPs) are rapidly becoming an essential tool in computational materials science, offering near-DFT accuracy at a fraction of the computational cost. Despite their growing popularity, the barrier to entry remains high, most researchers interested in the field struggle to find a clear, practical starting point.
This short course is designed to change that. Over approximately five hours, participants will go through the complete workflow of building and using an MLIP: from organizing DFT reference data, to training an equivariant neural network potential, to running molecular dynamics simulations and extracting meaningful material properties. Everything runs on Google Colab, so no local installation or HPC access is needed, just a laptop and a Google account.
The course uses the MACE architecture as a working example and graphene as the target material, chosen for its well-characterized mechanical properties and relatively small unit cell, ideal for a training session with limited computational time. That said, the workflow and concepts covered are general and can be readily adapted to other architectures and materials.
No prior machine learning experience is required. A basic familiarity with Python and some exposure to atomistic simulation (DFT or classical MD) is enough to follow along comfortably, but even participants with little to no background in either will be able to engage with the hands-on activities and take away a working understanding of the workflow.
Presentation details
Functional Materials for Energy, Electronics, Healthcare, and Intelligent Surfaces: Processing Technologies and Applications
14:00 - 17:00
Daniela da Silva Nunes Gomes (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Emanuel Abreu Antunes Carlos (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Henrique Martiniano Vazão de Almeida (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Joana Maria Dória Vaz Pinto Morais Sarmento (CENIMAT|i3N and CEMOP/UNINOVA, Department of Materials Science, NOVA School of Science and Technology)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
This short course provides an integrated overview of functional materials and their role in emerging technological applications across energy, electronics, healthcare, and intelligent surfaces. The programme is structured into four focused one-hour modules, offering participants both a broad perspective and targeted insights into key areas of materials science.
The first module introduces functional materials, with particular emphasis on metal oxide nanomaterials and their applications in energy, while addressing materials for energy conversion and storage, as well as sustainability challenges, current technological limitations, and future opportunities. Particular attention will be given to device fabrication, cleanroom technologies, and advanced processing techniques (Prof. Joana Pinto).
The second module explores solution-based metal oxides and 2D materials, including advanced semiconductor materials, coating and printing technologies, and memristor devices for next-generation electronic technologies (Dr. Emanuel Carlos).
The third module focuses on biomaterials, with particular emphasis on tissue engineering and the development of materials for biomedical applications (Dr. Henrique Almeida).
The fourth module introduces intelligent surfaces, focusing on multifunctional nanomaterials and solution-based techniques for applications such as photocatalysis, self-cleaning, and environmental remediation (Prof. Daniela Gomes).
A transversal perspective on processing and manufacturing technologies will be integrated throughout the course, emphasising how material synthesis, fabrication methods, process optimisation, scalability, and technological integration influence material performance and ultimately determine the transition from laboratory-scale research to real-world applications.
Presentation details
Young Researchers´School: Tutorial on Scientific Writing and the Editorial Process
14:00 - 17:00
Valtencir Zucolotto (University of São Paulo)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers
Duration: 2h or 3h (afternoon)
Room: To be announced
The “Young Researchers’ School” is a consolidated minicourse that has been successfully offered at the Brazilian Materials Research Society Meeting (BMRS) for over 10 years. The minicourse is financially supported by Elsevier, which provides the coffee-break. It is designed to develop, refine, and strengthen the essential skills required for researchers to design, write, and publish high-impact scientific papers.
The course seeks to help participants maximize their research potential by focusing on:
The conception and development of competitive national and international research projects.
The writing and publication of high-impact international scientific articles, including structuring manuscripts, improving clarity and impact, and navigating the peer-review process.
The appropriate and ethical use of artificial intelligence (AI) tools in scientific writing, covering best practices, limitations, and how to leverage AI to enhance productivity, clarity, and scientific rigor without compromising academic integrity.
Overall, the minicourse provides a practical and strategic framework to enhance both scientific thinking and academic writing, contributing to increased research visibility and impact at the international level.
Presentation details
Majorana Fermions in Nanowires: From Fundamentals to Real Devices
14:00 - 17:00
Carlos Egues (Instituto de Física de São Carlos)
Target audience: Undegraduate students, Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers
Duration: 2h or 3h (afternoon)
Room: To be announced
The idea is to present a short introduction to the field of Majorana fermions in condensed matter physics. This is a very exciting branch of topological quantum computing. Microsoft has recently put out the chip "Majorana 1" [1], purportedly the world's first topological quantum processor. Currently one of the main challenges in this field is to find new suitable materials that combine superconductivity, strong spin orbit interaction, and magnetic interaction in a setting with "not-so-strong" disorder thus enabling platforms to host these novel Majorana qubits. I will also discuss some of the current related research being done in our group at IFSC/USP [2],[3].
[1] https://news.microsoft.com/azure-quantum/
[2] https://agencia.fapesp.br/trabalho-sugere-caminho-para-viabilizar-o-uso-de-estados-de-majorana-em-computacao-quantica/57038
[3] https://www.cnnbrasil.com.br/tecnologia/estudo-brasileiro-facilita-computadores-quanticos-mais-estaveis/
Presentation details
Cristalografia na Ciência e Engenharia de Materiais: da Difração de Raios X à Cristalografia Quântica e o Design de Materiais
14:00 - 17:00
Javier Ellena (IFSC-USP (BRASIL))
Natalia Alvarez (UDELAR (URUGUAI))
Florencia di Salvo (UBA (ARGENTINA))
Target audience: Master Students, PhD Students, Post-doctoral fellows
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
Este curso intensivo (4–6 horas) visa atender à comunidade multidisciplinar de Ciência e Tecnologia de Materiais, integrando fundamentos cristalográficos com aplicações práticas relevantes para pesquisadores da academia e profissionais da indústria.
Inserido no contexto do XXIV B-MRS Meeting 2026 — um evento que reúne milhares de participantes de áreas que vão desde a pesquisa básica até aplicações tecnológicas e industriais (SBPMat) — o curso aborda a cristalografia estrutural como ferramenta central para o entendimento, desenvolvimento e engenharia de materiais funcionais.
Partindo dos princípios da difração de raios X em monocristais, serão discutidas as etapas críticas da determinação estrutural com foco em problemas típicos de materiais: qualidade cristalina, desordem, interação intermolecular e correlação estrutura–propriedade. A abordagem enfatiza como a informação estrutural orienta o desempenho em aplicações como catálise, armazenamento de energia, eletrônica molecular e materiais híbridos.
Um dos eixos centrais será a introdução à cristalografia quântica aplicada a materiais, com ênfase no uso do NoSpherA2 (integrado ao Olex2) para refinamentos avançados da densidade eletrônica. Serão discutidos casos onde o modelo independente de átomos (IAM) se torna insuficiente, especialmente em sistemas com ligações metal–ligante, interações não covalentes e propriedades eletrônicas relevantes para materiais funcionais.
O curso também explorará o uso avançado da Cambridge Structural Database (CSD) e das ferramentas associadas desenvolvidas pela Cambridge Crystallographic Data Centre (CCDC) como plataformas para mineração de dados estruturais e engenharia de materiais baseada em dados estruturais. Serão apresentados fluxos de trabalho para:
Análise de tendências estruturais em grandes conjuntos de dados
Identificação de motivos estruturais em complexos de coordenação
Design e otimização de MOFs (Metal-Organic Frameworks)
Correlação entre geometria estrutural e propriedades funcionais
Casos de estudo envolvendo complexos de coordenação e MOFs serão utilizados para demonstrar como a integração entre cristalografia experimental, modelagem quântica e bases de dados acelera o desenvolvimento de novos materiais — um aspecto particularmente relevante para aplicações industriais e inovação tecnológica.
O formato do curso combina exposição conceitual com demonstrações práticas orientadas, permitindo aos participantes interagir diretamente com ferramentas computacionais amplamente utilizadas na área.
Como diferencial, o curso contará com o apoio institucional do CCDC, oferecendo aos participantes material didático especializado e licenças temporárias gratuitas das ferramentas da CSD para uso durante o curso, garantindo uma experiência prática alinhada com o estado da arte internacional.
Pré-requisitos: noções básicas de cristalografia são recomendadas, mas não obrigatórias.
Presentation details
Espectroscopia de elétrons excitados por raios-x (XPS) - Fundamentos e Aplicações / X-Ray Phothoelectron spectroscopy (XPS) - Fundamentals and Applications
14:00 - 17:00
Marcelo Eduardo Huguenin Maia da Costa (PUC-Rio)
Cesar Augusto Diaz Mendoza (UERJ)
Target audience: Master Students, PhD Students, Post-doctoral fellows, Professors, Industry workers
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
Abordaremos neste curso os fundamentos e aplicações da técnica de espectroscopia de fotoelétrons. Será descrito os principios da técnica, a instrumentação necessária, as limitações e algumas aplicações em vários materiais. O curso será apresentado em português.
In this course, we will cover the fundamentals and applications of photoelectron spectroscopy. The principles of the technique, the required instrumentation, its limitations, and some applications in various materials will be described. The course will be presented in Portuguese.
Presentation details
Single crystal growth and their technological applications
14:00 - 17:00
Manuel Henrique Lente (Federal University of São Paulo)
Target audience: Undegraduate students, Master Students, PhD Students
Duration: 2h or 3h (afternoon)
Room: To be announced
This short course focuses on the principles of crystal growth and their technological applications.
First, it will be presented some high-technological applications of single crystals, such as solar cells, high-definition medical ultrasound imaging, and optoelectronics devices to motivate the students in this subject.
Then, from the basic research point of view, it will be discussed why crystals have much higher physical properties than their compositional counterpart polycrystals and the most common methods used to grow crystals from the melt.
Some fundamentals involved in the growth processes will be also presented.
Presentation details
Introduction and Perspectives of High Entropy Alloys and Materials
14:00 - 17:00
Isabela Dainezi (Federal University of São Carlos)
Francisco Gil Coury Federal University of São Carlos
Target audience: Undegraduate students, Master Students, PhD Students
Duration: 4h or 6h (morning and afternoon)
Room: To be announced
High-entropy alloys (HEAs) have emerged as a transformative class of materials, enabling unprecedented combinations of mechanical strength, chemical stability, and high-temperature performance.
Given the relatively recent development of the field, significant challenges remain in establishing reliable design strategies and in understanding the mechanisms governing microstructural evolution and properties.
This short course provides a critical and up-to-date perspective on HEAs, going beyond conventional introductory approaches.
It begins with a concise overview of historical and foundational concepts, followed by a discussion of early design concepts that are no longer universally valid, such as the initial empirical criteria (e.g., atomic size difference, mixing enthalpy, and configurational entropy).
These parameters, although important in the early development of the field, have been shown to be insufficient as universal descriptors across all alloy systems. In this context, the course introduces the transition toward thermodynamics-based design, where CALPHAD approaches are employed as guiding tools.
A central focus of the course is placed on microstructural complexity, such as ordering phenomena, chemical partitioning, and phases stability, which are now understood as key factors controlling the performance of HEAs.
The second part of the course addresses major research directions in the field, with emphasis on mechanism-based understanding. Topics include mechanical behavior, aqueous corrosion resistance, high-temperature degradation, and hydrogen embrittlement.
By integrating insights from recent advances and ongoing research, this course aims to provide participants with a realistic and forward-looking understanding of the field, bridging the gap between simplified design concepts and the complex behavior observed in practice.
Targeted at undergraduate and graduate students, this course is particularly suited for those seeking a critical perspective on current challenges and emerging opportunities in advanced metallic materials.
Presentation details
Modelagem computacional aplicada à remediação ambiental
14:00 - 17:00
Ihosvany Camps (Universidade Federal de Alfenas (UNIFAL-MG))
Target audience: Undegraduate students, Master Students, PhD Students
Duration: 2h or 3h (afternoon)
Room: To be announced
A crise climática global impõe à ciência o desafio urgente de desenvolver materiais inovadores capazes de detectar, capturar e mitigar gases de efeito estufa com alta eficiência, seletividade e custo acessível. Nesse contexto, os nanomateriais de carbono emergem como candidatos promissores, graças às suas propriedades estruturais e eletrônicas únicas, amplamente sintonizáveis.
Ao longo do minicurso, os participantes serão conduzidos de forma progressiva pelos seguintes eixos temáticos:
- A motivação ambiental e científica por trás do desenvolvimento de sensores e adsorventes baseados em nanomateriais de carbono
- Os fundamentos metodológicos da química computacional aplicada — com destaque para otimização de estruturas, docking molecular, cálculo de propriedades eletrônicas e análise topológica de ligações químicas
- A interpretação crítica dos resultados, incluindo energias de adsorção, variações de condutividade elétrica, mecanismos de quimisorção e fisissorção, tempos de recuperação de sensores e seletividade molecular
- As simulações de dinâmica molecular em ambientes realistas — tanto com gases puros quanto em mistura com ar seco — e o que elas revelam sobre a viabilidade prática dessas nanofaixas como plataformas de captura de gases
O tema proposto articula diretamente ciência de materiais, química computacional e sustentabilidade ambiental, três eixos de crescente relevância na agenda científica nacional e internacional. A abordagem computacional apresentada demonstra como é possível realizar investigações científicas de alto impacto com baixo custo experimental, utilizando ferramentas de acesso aberto e infraestrutura de computação acessível. Além disso, o minicurso contribui para a formação de uma cultura científica orientada à resolução de problemas ambientais reais, alinhando-se aos Objetivos de Desenvolvimento Sustentável (ODS) da ONU, especialmente os ODS 13 (Ação Climática) e ODS 9 (Indústria, Inovação e Infraestrutura).
Como caso de estudo, será utilizado um trabalho científico recentemente publicado na revista internacional Surfaces and Interfaces (Elsevier, 2025, DOI: 10.1016/j.surfin.2025.106786). A pesquisa, desenvolvida no Laboratório de Modelagem Computacional — LaModel da Universidade Federal de Alfenas (UNIFAL-MG), emprega métodos computacionais semi-empíricos aliados à análise topológica para investigar como duas arquiteturas distintas de nanofaixas de carbono — a nanofaixa convencional (CNB) e a nanofaixa de Möbius (MCNB) — interagem com um conjunto de nove gases de relevância ambiental e toxicológica: NO, CO₂, COCl₂, NO₂, NH₃, H₂S, CO, CH₃OH e CH₄.
Presentation details
Opening Ceremony and Memorial Lecture
18:00 - 19:30
Opening Ceremony and Memorial Lecture
Presentation details
Welcome Cocktail
19:30 - 21:00
Welcome Cocktail
Presentation details
Exploring the use of AI tools for scientific publication: Advantages, disadvantages, and authorship (Invited Lecture)
08:30 - 09:00 Invited Lecture
Authors
Henrik Rudolph
Presenter
Rudolph, H. - Progress in Surface Science
Presentation details
Theoretical Exploration of Hydrogen Interaction in High-Entropy Materials: The Role of Structural Disorder and Electronic States
09:00 - 09:15 Oral
Authors
Pedro Alves da Silva Autreto; Caique Campos de Oliveira; Guilherme Gurian Dariani; Juan Rafael Gomez Quispe
Presenter
AUTRETO, P. A.S. - Federal University of ABC
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Presentation details
Oxidation Group Distribution in Graphene Oxide: Effects on Electronic Properties
09:15 - 09:30 Oral
Authors
Caio Marcelo Cavallari Ruas; Felipe Crasto de Lima
Presenter
RUAS, C. M. C. - Centro Nacional de Pesquisa em Energia e Materiais
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Investigating Ferromagnetism and Magneto-Optical Properties in Heavily Fe-Doped Semiconductors: A DFT Study
09:30 - 09:45 Oral
Authors
Juliana Zarpellon; Matheus Franco Ribeiro; Dante Homero Mosca; José Varalda
Presenter
ZARPELLON, J. - Universidade Federal do Paraná
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Laser-Driven Nonequilibrium Processes in Semiconductors: Structural Disorder, Nanocluster Formation, and Emerging Properties
09:45 - 10:00 Oral
Authors
Luís Antônio Cabral
Presenter
A. Cabral, Luís - São Paulo State University São Paulo State University (UNESP), Universidade Estadual Paulista "Júlio de Mesquita Filho"
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Coffee Break
10:00 - 10:30
Coffee Break
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Emergence and Control of Topological States in Stacked Bi2Te3-Based Heterostructures (Invited Lecture)
11:30 - 12:00 Invited Lecture
Authors
Adalberto Fazzio; Felipe Crasto de Lima; Emmanuel Victor Caires Lopes; Pedro Henrique Sophia
Presenter
FAZZIO, A. - Centro Nacional de Pesquisa em Energia e Materiais
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Interfacial properties analysis via a machine learning framework: from molecular dynamics simulations to contact angle prediction
12:00 - 12:15 Oral
Authors
Yan Araujo Santos da Campo; Ezequiel Lorenzett; Douglas Duarte de Vargas; PAULO AUGUSTO NETZ; Marcelo Lopes Pereira Júnior; Cláudia Karina Barbosa de Vasconcelos; Glaura Goulart Silva; Marcia Cristina Bernardes Barbosa; Mateus Henrique Köhler
Presenter
DA CAMPO, Y. A. S. - Universidade Federal de Santa Maria
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Atomistic Insights into the Activity of Bi2Te3-based Heterostructures derived from Thermoelectric Waste for Hydrogen Evolution
12:15 - 12:30 Oral
Authors
Caique Campos de Oliveira; Varinder Pal; Chandra Sekhar Tiwary; Pedro Alves da Silva Autreto
Presenter
OLIVEIRA, C. C. D. - Universidade Federal do ABC
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Lunch
12:30 - 14:00
Lunch
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Oxygen interaction with 2H-MoS2 monolayers (Invited Lecture)
14:00 - 14:30 Invited Lecture
Authors
Andreia Luisa da Rosa; Lucca Moraes Gomes; Flavio Bento de Oliveira
Presenter
ROSA, A. L. D. - Universidade Federal de Goiás
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Glaphynes: A Hybridization of Two-Dimensional Silica Glass and Graphyne
14:30 - 14:45 Oral
Authors
Guilherme da Silva Lopes Fabris; Raphael Benjamim de Oliveira; Marcelo Lopes Pereira Júnior; Robert Vajtai; Pulickel Ajayan; Douglas Soares Galvão
Presenter
FABRIS, G. D. S. L. - State of University of Campinas
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Atomistic insights into metal incorporation in two-dimensional layered materials
14:45 - 15:00 Oral
Authors
Bruno Bueno Ipaves Nascimento; Raphael Benjamim de Oliveira; Guilherme da Silva Lopes Fabris; Marcelo Lopes Pereira Júnior; Douglas Soares Galvão
Presenter
FABRIS, G. D. S. L. - Universidade Estadual de Campinas
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Investigating Interfacial Coupling in Janus XP3-based 2D Heterostructures for Optoelectronic and Catalytic Applications
15:00 - 15:15 Oral
Authors
Erika Nascimento Lima; Teldo A. S. Pereira; Elisangela da S. Barboza; Dominike Pacine de Andrade Deus; Igor Saulo Santos de Oliveira
Presenter
LIMA, E. N. - Federal University of Mato Grosso
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Engineering Periodic 2D Carbon Hybrids from Octagon-Connected Allotropes: A First-Principles Study and Molecular Dynamic simulations
15:15 - 15:30 Oral
Authors
Juan Rafael Gomez Quispe; Matheus Rodrigues de Amorim Medina; Pedro Alves da Silva Autreto
Presenter
QUISPE, J. R. G. - Federal University of ABC
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DFT Study of Higher Coverage Glycerol Adsorption on CaO (001): Towards Understanding Calcium Glycerolate Formation
15:30 - 15:45 Oral
Authors
PABLO IGNACIO BECHTHOLD; Alejandro Javier González Fá; Ignacio Lopez Corral; Alfredo Juan; Jorge Mario Marchetti
Presenter
BECHTHOLD, P. I. - CONICET
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Assessing Fluxionality Effects on Small Clusters of High Interest for Hydrogen Evolution Reaction
15:45 - 16:00 Oral
Authors
Juan Carlos Roldao; Lucas Freitas; Pedro Ivo Rodrigues Moraes; Juarez L. F. Da Silva
Presenter
ROLDAO, J. C. - 1University of São Paulo
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Coffee Break
16:00 - 16:30
Coffee Break
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Some recent advances in 2D materials and surface science seen through ab initio calculations (Invited Lecture)
17:30 - 18:00 Invited Lecture
Authors
lebegue sebastien
Presenter
LEBEGUE, S. - Centre National de la Recherche Scientifique
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Unmixing paint: a case study of nonnegative matrix factorization on Cultural Heritage objects
18:00 - 18:15 Oral
Authors
Cecília Siman Salema; Karla Balzuweit; Luiz Antonio Cruz Souza; José Coelho Neto; Vitor Paixão Amaral; Breno Barbosa Moreira
Presenter
SALEMA, C. S. - Universidade Federal de Minas Gerais
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Electronic—structure of In2O3 and its coupling with SnO2 for optoelectronic and gas—sensing applications
18:30 - 20:00 Poster
Authors
Mateus Sacardo Santos; José Artigas dos Santos Laranjeira; Luís Antônio Cabral; Luis Vicente de Andrade Scalvi
Presenter
Sacardo Santos, Mateus - Universidade Estadual Paulista "Júlio de Mesquita Filho"
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Nitric Oxide Reduction – A Density Functional Theory Study of Copper and Ruthenium Nanoparticles
18:30 - 20:00 Poster
Authors
Enzo Januzzi Xavier; James Moraes de Almeida; Lanna Emilli Barbosa Lucchetti
Presenter
XAVIER, E. J. - Centro Nacional de Pesquisa em Energia e Materiais
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Theoretical Characterization of Au-Subnanoclusters: Charge and Structure for the Catalytic Performance
18:30 - 20:00 Poster
Authors
Milene Massukin Machado; André Amorim Moura; Gabriel Reynald da Silva; Alexandre Cavalheiro Dias; Celso Ricardo Caldeira Rego; Maurício Jeomar Piotrowski; Diego Guedes-Sobrinho
Presenter
Machado, M. M. - Federal University of Paraná
Presentation details
Surface electronic structure and reaction pathways for CO2 photoreduction: a DFT study of ZnO, g-C3N4, and MXenes materials
18:30 - 20:00 Poster
Authors
Brenda Koch; Luis Henrique da Silveira Lacerda
Presenter
KOCH, B. - Federal University of Santa Catarina
Presentation details
Clarifying the reactive oxygen species formation on TMDs monolayers: a DFT investigation of H2O and O2 adsorption on MoS2 surfaces
18:30 - 20:00 Poster
Authors
Jéssica de Bona; Luis Henrique da Silveira Lacerda
Presenter
BONA, J. D. - Federal University of Santa Catarina
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DFT investigation of three-dimensional and bi-dimensional Cu3(BTC)2 and Mo3(BTC)2 MOFs
18:30 - 20:00 Poster
Authors
Chantal Dóris Jacomelli; Luis Henrique da Silveira Lacerda
Presenter
JACOMELLI, C. D. - Federal University of Santa Catarina
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Theoretical Studies in Heterogeneous Catalysis of PtNi Nanoparticles Supported on TiO2 for the Water–Gas Shift Reaction
18:30 - 20:00 Poster
Authors
Gustavo Henrique de Faria Candido; Miguel San-Miguel
Presenter
CANDIDO, G. H. F. - Universidade Estadual de Campinas
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Hydrogen evolution reactions on LiCoO2 and LiC6 surfaces: a computational study
18:30 - 20:00 Poster
Authors
Thomaz Henrique Boff Silveira; Luis Henrique da Silveira Lacerda
Presenter
SILVEIRA, T. H. B. - Federal University of Santa Catarina
Presentation details
Structural and electronic properties of SiO2 nanotubos: a DFT investigation
18:30 - 20:00 Poster
Authors
Roberto Serrano da Fonseca; Luis Henrique da Silveira Lacerda
Presenter
FONSECA, R. S. D. - Federal University of Santa Catarina
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Surface-Dependent Electronic Properties and ROS Formation Mechanisms in ZnWO4
18:30 - 20:00 Poster
Authors
Thomas Antonio Cardozo Martins; Miguel San-Miguel
Presenter
MARTINS, T. A. C. - Universidade Estadual de Campinas
Presentation details
Computational assessment of corrosion and cathodic protection in subsea flexible pipe considering species permeation
18:30 - 20:00 Poster
Authors
Luiz Augusto Dembicki Fernandes; Arthur Mahatma Paiva Franco; Leonardo Oliveira de Barros; Anderson B. Custódio; PRISCILLA MENGARDA
Presenter
FERNANDES, L. A. D. - Instituto de Tecnologia para o Desenvolvimento, Universidade Federal do Paraná
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Janus ZrNbCO2 MXene as a next-generation anode for Li-, Na-, and K-ion batteries from ab initio calculations
18:30 - 20:00 Poster
Authors
Fredy Mamani Gonzalo; Jose Ordonez-Miranda; Victor José Ramirez Rivera; Julio Ricardo Sambrano; José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins; Mauricio Jeomar Piotrowski; Efracio Mamani Flores
Presenter
M. GONZALO, F. - São Paulo State University
Presentation details
Surface reactivity of multifunctional ZnMoO4: An experimental and theoretical study
18:30 - 20:00 Poster
Authors
Marisa Carvalho de Oliveira; Renan Augusto Pontes Ribeiro; João Gabriel Borba Simplicio; André Luiz Menezes de Oliveira; Ary da Silva Maia; Iêda Maria Garcia dos Santos
Presenter
OLIVEIRA, M. C. D. - Universidade Federal da Paraíba
Presentation details
Investigation of the interfacial properties of a c-BN/diamond [111] heterostructure for technological applications.
18:30 - 20:00 Poster
Authors
Gabriel Nogueira dos Santos; Eliezer Fernando de Oliveira
Presenter
SANTOS, G. N. D. - São Paulo State University (UNESP), BauruSchool of Sciences, Department of Physics and Meteorology,
Presentation details
Mathematical modeling of interfacial phenomena on surfaces of coated metal alloys under corrosive effect
Interpretable Machine Learning Models Using Clustering for Critical Temperature Prediction of Superconductors
18:30 - 20:00 Poster
Authors
Júlia Guedes Almeida dos Santos; Gabriel Ravanhani Schleder; Daniel Roberto Cassar
Presenter
SANTOS, J. G. A. D. - Centro Nacional de Pesquisa em Energia e Materiais
Presentation details
MXenes as Functional Materials for Perovskite Solar Cells: A First-Principles Investigation
18:30 - 20:00 Poster
Authors
Selena Del Rei Silva; Luís Antônio Cabral
Presenter
Del Rei Silva, Selena - São Paulo State University (UNESP), BauruSchool of Sciences, Department of Physics and Meteorology,
Presentation details
DFT investigation of cis-1,4-polyisoprene adsorbed on a CuZn oxide surfac
18:30 - 20:00 Poster
Authors
Leonardo Lucredio; Cedric Rocha Leão; Roberto Gomes de Aguiar Veiga
Presenter
LUCREDIO, L. - Federal University of ABC
Presentation details
Antiferromagnetic Ising model applied to the Si(001) surface based on effective field theory in clusters with n sites.
18:30 - 20:00 Poster
Authors
Cássio Longati Nunes; Wagner Souza Machado; Jander Pereira dos Santos
Presenter
NUNES, C. L. - Universidade Federal de São João Del Rei
Presentation details
Local Study of Phase Transitions in Cation Ordered Perovskites
18:30 - 20:00 Poster
Authors
António Duarte Neves Cesário; Pedro Rocha Rodrigues; Ricardo Pacheco Moreira; Neenu Lekshmi Prasannan; João Guilherme Correia; Lucy Vitória Credidio Assali; Helena Maria Petrilli; João Pedro Esteves Araujo; Armandina Maria Lima Lopes
Presenter
ASSALI, L. V. C. - Physics Institute, University of Sao Paulo
Presentation details
Structure-Energetics Relationships In TiX₂ (X = O, S, Se, Te) Surfaces: Impact Of Anion Substitution
18:30 - 20:00 Poster
Authors
Tulio Gnoatto Grison; Diego Guedes-Sobrinho; Maurício Jeomar Piotrowski
Presenter
GRISON, T. G. - Universidade Federal de Pelotas
Presentation details
Bonded particle model of truss lattices
18:30 - 20:00 Poster
Authors
James Bergamasco; Lucas Soares da Silva; Luan de Moraes Pereira; Leonardo Rodrigues Danninger; Roberto Gomes de Aguiar Veiga
Presenter
BERGAMASCO, J. - Universidade Federal do ABC
Presentation details
Diffusion-Based Generative Model for the Inverse Design of 2D Periodic Materials
18:30 - 20:00 Poster
Authors
Henrique de Oliveira Euclides; Juarez L. F. Da Silva; Marcos Gonçalves Quiles
Presenter
EUCLIDES, H. D. O. - Science and Technology Institute, Federal University of São Paulo
Presentation details
Understanding Oxide Surface Stability: Theoretical Insights from Silver Chromate
18:30 - 20:00 Poster
Authors
Augusto Facundes da Silva; Theodora Wrobel von Zuben; Thiago Trevizam Dorini; Miguel San-Miguel
Presenter
SAN-MIGUEL, M. - Universidade Estadual de Campinas
Presentation details
Ab initio and molecular dynamics investigation of fs-laser densified Sm3+ doped lithium-boron-aluminum glasses
18:30 - 20:00 Poster
Authors
Fernando Claudino; Marcos Fabrício Lopes Alves; Jonathas Matias de Oliveira; Eduardo Jorge da Silva Fonseca
Presenter
CLAUDINO, F. - Universidade Federal de Alagoas
Presentation details
Ab initio and molecular dynamics investigation of fs-laser densified CdS-doped phosphate glasses
18:30 - 20:00 Poster
Authors
Marcos Fabrício Lopes Alves; Fernando Claudino; Jonathas Matias de Oliveira; Eduardo Jorge da Silva Fonseca
Presenter
CLAUDINO, F. - Universidade Federal de Alagoas
Presentation details
Transport properties of low-dimensional transition-metal dichalcogenides
18:30 - 20:00 Poster
Authors
OLEGÁRIO FRANCISCO DOS SANTOS NETO; Andreia Luisa da Rosa
Presenter
NETO, O. F. D. S. - Universidade Federal de Goiás
Presentation details
Segregation of Pt atoms at defects in MXenes through hybrid Monte Carlo–molecular dynamics simulations with machine-learning potentials
18:30 - 20:00 Poster
Authors
Regiane Cristina Ferreira dos Santos; Gabriel Gouveia Barbosa; Roberto Gomes de Aguiar Veiga; Sydney Ferreira Santos
Presenter
SANTOS, R. C. F. D. - Universidade Federal do ABC
Presentation details
All-Atom Modelling of Lipid-Peptide Interfaces: Capturing the Modulation of Membrane Properties by Chiral Centres
18:30 - 20:00 Poster
Authors
Ketherin Adam Antoni; Tiago Espinosa de Oliveira
Presenter
ANTONI, K. A. - Universidade Federal de Ciências da Saúde de Porto Alegre
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Halogen Termination and Defect Effects on the Electronic Properties of MXenes: A First-Principles Study
18:30 - 20:00 Poster
Authors
Gabriela de Camargo Mafuzo; Marcelo Alves Ferreira
Presenter
MAFUZO, G. D. C. - Federal University of Paraná
Presentation details
How it Started…How it is Going: from Atoms and Molecules to Technological Applications of New Materials. A Journey through Innovation (Invited Lecture)
08:30 - 09:00 Invited Lecture
Authors
Juan Andrés
Presenter
ANDRÉS, J. - Universitat Jaume I
Presentation details
Interplay between structural, electronic and topological properties in low-dimensional tellurium
09:00 - 09:15 Oral
Authors
Gabriel Elyas Gama Araújo; Andreia Luisa da Rosa
Presenter
ARAÚJO, G. E. G. - Universidade Federal de Goiás
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Theoretical approach for enhancing ZnO-based sensors: Effects of humidity
09:15 - 09:30 Oral
Authors
Isabelle Leão Gomes; Felipe L Gonzalez; Juan Andrés; Lourdes Gracia; Miguel San-Miguel; Elson Longo
Presenter
GOMES, I. L. - Univerdade Federal de São Carlos
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Skyrmion dynamics in the presence of atomic interdiffusion
09:30 - 09:45 Oral
Authors
Juan German Cornelio Palma; Pamela Costa Carvalho; Ivan de Paula Miranda; Angela Burlamaqui Klautau; Anders Bergman; Helena Maria Petrilli
Presenter
PETRILLI, H. M. - 1University of São Paulo
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Probing H2 Adsorption Mechanisms in Hofmann-Type Frameworks via Neutron Spectroscopy and First-Principles Modelling
09:45 - 10:00 Oral
Authors
Aelton Baptista Santos; José Rodríguez-Velamazán; Roberta Poloni
Presenter
SANTOS, A. B. - Institut Laue-Langevin, Institut National Polytechnique de Grenoble
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Coffee Break
10:00 - 10:30
Coffee Break
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Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach
11:30 - 11:45 Oral
Authors
Diego Guedes-Sobrinho; Celso Ricardo Caldeira Rego; Gabriel Reynald da Silva; Henrique Ribeiro da Silva; Wolfgang Wenzel; Maurício Jeomar Piotrowski; Alexandre Cavalheiro Dias
Presenter
SILVA, G. R. D. - Federal University of Paraná
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Use of Computational Approaches to Accelerate the Development of Improved Industrial Chemical Processes for Lignocellulosic Biomass Valorization
11:45 - 12:00 Oral
Authors
Felipe Pereira Costa; Joyce Rodrigues de Araújo; Marcus V.O. Moutinho
Presenter
COSTA, F. P. - Instituto Nacional de Metrologia, Qualidade e Tecnologia
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Cross-Geometry Transferability of Universal Machine Learning Interatomic Potentials: Dynamics of Atomic Oxide Nanowires
12:00 - 12:15 Oral
Authors
Pedro Henrique Machado Zanineli; Bruno Focassio; Gabriel Ravanhani Schleder
Presenter
ZANINELI, P. H. M. - Centro Nacional de Pesquisa em Energia e Materiais
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PAC and DFT Local Distortions Study in Ca2Mn1-xTixO4 Layered Perovskites
12:15 - 12:30 Oral
Authors
António Duarte Neves Cesário; Samuel S. M. Santos; Pedro Rocha Rodrigues; Neenu Lekshmi Prasannan; Pedro Alexandre Silva de Sousa; João Guilherme Correia; João Pedro Esteves Araujo; Lucy Vitória Credidio Assali; Helena Maria Petrilli; Mark S Senn; Armandina Maria Lima Lopes
Presenter
ASSALI, L. V. C. - Physics Institute, University of Sao Paulo
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Lunch
12:30 - 14:00
Lunch
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Atomistic Insights into Halide Perovskites (Invited Lecture)
14:00 - 14:30 Invited Lecture
Authors
Gustavo Martini Dalpian
Presenter
DALPIAN, G. M. - Universidade de São Paulo
Presentation details
Predicting the efficiency of electrocatalysts for hydrogen production by machine learning techniques
14:30 - 14:45 Oral
Authors
Fábio Baum; Karol Liseth Gonzalez Morales
Presenter
BAUM, F. - Universidade Federal da Integração Latino-Americana
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A DFT/B3LYP investigation on the magnetic ordering of the CaFeO3 cubic and orthorhombic phases
14:45 - 15:00 Oral
Authors
Sergio Ricardo de Lazaro; Guilherme Bonifácio Rosa; Luis Henrique da Silveira Lacerda
Presenter
LAZARO, S. R. D. - Universidade Estadual de Ponta Grossa
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Special Session
15:00 - 16:00
Special Session
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Discussion Panel: Women in Material Science
15:00 - 16:00
In this session, we bring together three women researchers in the field of Materials Science, at different moments of their careers. These scientists will share their experiences and discuss the unique challenges they face as women in a research area traditionally dominated by men. We will discuss the difficulties faced by women in terms of misogyny, parenting and other challenges.
Our distinguished speakers are:
Profa. Dra. Ana Flávia Nogueira – Universidade Estadual de Campinas, UNICAMP, Brazil
Profa Dra. Juliana Zarpellon – Universidade Federal do Paraná, UFPR, Brasil
Dra Paula Fabíola Pantoja Pinheiro – Universidade Federal do Pará, UFPA, Brasil
Presentation details
Coffee Break
16:00 - 16:00
Coffee Break
Presentation details
Deciphering the Configurational Landscape of Metallic Nanoclusters: Molecular Dynamics and Machine Learning for Physical-Chemical Rationalization (Invited Lecture)
17:30 - 18:00 Invited Lecture
Authors
Gabriel Reynald da Silva; Celso Ricardo Caldeira Rego; Milene Massukin Machado; Alexandre Cavalheiro Dias; Carlos Maciel de Oliveira Bastos; Maurício Jeomar Piotrowski; Diego Guedes-Sobrinho
Presenter
GUEDES-SOBRINHO, D. - Federal University of Paraná
Presentation details
Beyond Machine Learning Interatomic Potentials: Transfer Learning First-principles Hubbard parameters
18:00 - 18:15 Oral
Authors
Pedro Henrique Machado Zanineli; Bruno Focassio; Gabriel Ravanhani Schleder
Presenter
SCHLEDER, G. R. - Brazilian Center for Research in Energy and Materials, Federal University of ABC
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Unraveling Cation Effects on the Electrical Double Layer and Electro-oxidation Reactions via a Grand Canonical Approach
18:30 - 20:00 Poster
Authors
Mateus Augusto Martins Paiva; Nawras Abidi; Jean-Sébastien Filhol; Pablo Sebastián Fernández; Miguel San-Miguel; Hazar Guesmi
Presenter
Mateus A M Paiva - Universidade Estadual de Campinas
Presentation details
Energy Prediction of Graphene Systems by Neural Networks from the Radial Distribution Function
18:30 - 20:00 Poster
Authors
Amanda Gabrielli Garcez Moura; Felipe Hawthorne; Cristiano Francisco Woellner
Presenter
MOURA, A. G. G. - Federal University of Paraná
Presentation details
Analysis of the magnetic properties of LaMnO₃ perovskite via the Blume-Capel model: a comparison between mean-field and effective-field theories.
18:30 - 20:00 Poster
Authors
Vinnicius Teixeira de Paula Vieira; Jander Pereira dos Santos
Presenter
VIEIRA, V. T. D. P. - Universidade Federal de São João Del Rei
Presentation details
Study of the Magnetic and Thermodynamic Properties of LaMnO3 via the Gibbs-Bogoliubov Inequality with Multi-Site Clusters
18:30 - 20:00 Poster
Authors
Gabriel Barcellos Bráz do Nascimento; Jander Pereira dos Santos
Presenter
NASCIMENTO, G. B. B. D. - Universidade Federal de São João Del Rei
Presentation details
Solar radiation spectral beam splitter for hybrid photovoltaic/thermal systems with ITO and Ag multilayer thin films
18:30 - 20:00 Poster
Authors
Lucas Medeiros de França; José Lucas de Sousa; Fabio Emanuel França da Silva; José Felix da Silva Neto; Kelly Cristiane Gomes
Presenter
FRANÇA, L. M. - Universidade Federal da Paraíba
Presentation details
Theoretical DFT Study of the Activity of Core–Shell Nanoparticles for the Hydrogen Evolution Reaction
18:30 - 20:00 Poster
Authors
Duanny Silva Onório; Lanna Emilli Barbosa Lucchetti; Pedro Alves da Silva Autreto; James Moraes de Almeida
Presenter
ONÓRIO, D. S. - Universidade Federal do ABC
Presentation details
Titanium-Based Metallic Alloys: An Ab Initio Study of Surfaces
18:30 - 20:00 Poster
Authors
Samuel Phelippe Bonetti; Luís Antônio Cabral
Presenter
BONETTI, S. P. - Universidade Estadual Paulista "Júlio de Mesquita Filho"
Presentation details
Polymer adsorption on vicinal surfaces
18:30 - 20:00 Poster
Authors
Nathann Teixeira Rodrigues; Tiago J. Oliveira
Presenter
RODRIGUES, N. T. - Centro Internacional de Física, Universidade de Brasília
Presentation details
Unveiling Polymorphism in Perovskite Alloys: Workflow Automation and Thermodynamic Analysis via Density Functional Theory for Solar Cells Design
18:30 - 20:00 Poster
Authors
Luis Octavio de Araujo; Celso Ricardo Caldeira Rego; Wolfgang Wenzel; Carlos Maciel de Oliveira Bastos; Maurício Jeomar Piotrowski; Alexandre Cavalheiro Dias; Diego Guedes-Sobrinho
Presenter
ARAUJO, L. O. - Universidade Tecnológica Federal do Paraná
Presentation details
Multiscale computational design of 2D high-entropy MOFs for hydrogen evolution via MLIP fine-tuning
18:30 - 20:00 Poster
Authors
Guilherme Gurian Dariani; Pedro Alves da Silva Autreto
Presenter
DARIANI, G. G. - Federal University of ABC
Presentation details
CFD Based Modeling of Gas Separation in SSZ-13 and K-KFI Zeolite Membranes: Coupling Adsorption and Diffusion Mechanisms
A Machine Learning Software for Automated Fracture Classification in SEM Images on Metallic Alloy
18:30 - 20:00 Poster
Authors
Matheus Tenorio Barbosa; Camila Louyse Oliveira da Rocha; Bismarck Luiz Silva
Presenter
TENORIO, M. - Universidade Federal do Rio Grande do Norte
Presentation details
AlN/Diamond and AlN/carbon-Q/Diamond heterostructures: a comparative DFT study on electronic and thermodynamic properties for applications in high-power electronic devices.
18:30 - 20:00 Poster
Authors
Luiz Augusto Ferreira de Campos Viana; Pablo Damasceno Borges; Luisa M. R. Scolfaro
Presenter
VIANA, L. A. F. D. C. - Instituto Federal de Educação, Ciência e Tecnologia de Minas Gerais
Presentation details
Statistical Models for Magnetic Polymers
18:30 - 20:00 Poster
Authors
Eduarda Lima de Oliveira; Nathann Teixeira Rodrigues
Presenter
OLIVEIRA, E. L. D. - Universidade de Brasília
Presentation details
Multi-model artificial intelligence approach for efficient phase diagram determination
SILVA, L.B.C. - Federal University of Rio Grande do Sul
Presentation details
Pressure-Induced Superconductivity Driven by Kagome Interstitial Electrons in Li5C and ω-Hf
18:30 - 20:00 Poster
Authors
Luís Antônio Cabral; Zenner S. Pereira; Edison Zacarias da Silva
Presenter
A. Cabral, Luís - Universidade Estadual Paulista "Júlio de Mesquita Filho"
Presentation details
Modeling of corrosion behavior in subsea sealing systems under marine exposure
18:30 - 20:00 Poster
Authors
Arthur Mahatma Paiva Franco; Luiz Augusto Dembicki Fernandes; Flavia Maciel Fernandes Guedes; Leonardo Oliveira de Barros; PRISCILLA MENGARDA
Presenter
FRANCO, A. M. P. - Instituto de Tecnologia para o Desenvolvimento, Universidade Federal do Paraná
Presentation details
Anharmonic phonon transport and suppressed thermal conductivity in Janus γ-Sn2XY (X = S, Se; Y = Se, Te; X≠Y) monolayers
18:30 - 20:00 Poster
Authors
Victor José Ramirez Rivera; Fredy Mamani Gonzalo; José Artigas dos Santos Laranjeira; Nicolas Ferreira Martins; Efracio Mamani Flores; Maurício Jeomar Piotrowski; Julio Ricardo Sambrano
Presenter
RAMIREZ RIVERA, V. J. - São Paulo State University
Presentation details
Theoretical investigation of ethane dehydrogenation over [GaH2]/ZSM-5 catalyst using cluster models
18:30 - 20:00 Poster
Authors
Lenin Jose Diaz Soto; Thiago M. Mizumoto; João V. F. Costa; Leonardo José Duarte; Leandro Pierroni Martins; Pedro Vidinha; Liane Marcia Rossi; Ataualpa A. C. Braga
Presenter
SOTO, . L. J. D. - Institute of Chemistry, University of São Paulo
Presentation details
Graphenylene-based nanodevices: An electronic transport study
18:30 - 20:00 Poster
Authors
Gabriel Henrique Batista; Ricardo Paupitz Barbosa dos Santos
Presenter
BATISTA, G. H. - São Paulo State University São Paulo State University (UNESP)
Presentation details
Boosting the hydrogen production on CuNb2O6 surfaces
18:30 - 20:00 Poster
Authors
Renan Augusto Pontes Ribeiro; Marisa Carvalho de Oliveira; André Luiz Menezes de Oliveira; Ary da Silva Maia; Iêda Maria Garcia dos Santos
Presenter
RIBEIRO, R. A. P. - Universidade do Estado de Minas Gerais
Presentation details
Boron and Nitrogen substitutions on a class of 2-dimensional porous materials, the azulenoid kekulenes
18:30 - 20:00 Poster
Authors
Gabriel Henrique Batista; Ricardo Paupitz Barbosa dos Santos; Mizraim Bessa Teixeira; Leonardo Dantas Machado
Presenter
Paupitz, R. - Sao Paulo State University - IGCE - Rio Claro
Presentation details
First-Principles Investigation of Charge Transfer at the MoSe₂/H-Diamond Interface
18:30 - 20:00 Poster
Authors
Eliezer Fernando de Oliveira; Xiang Zhang; Robert Vajtai; Pulickel M. Ajayan
Presenter
OLIVEIRA, E. F. - Universidade Estadual Paulista "Júlio de Mesquita Filho"
Presentation details
Investigating the role of vacancy engineering in enhancing polysulfide anchoring and conversion on double Mo2Ti2C3O2 MXene
18:30 - 20:00 Poster
Authors
Lucas Ferreira Neto; Nicolas Ferreira Martins; José Artigas dos Santos Laranjeira; Fredy Mamani Gonzalo; Victor José Ramirez Rivera; Julio Ricardo Sambrano
Presenter
NETO, L. F. - Faculdade de Ciências, Unesp - Campus de Bauru
Presentation details
Modeling of Surfactant-Assisted Sol–Gel Dip-Coating: Amphiphile Self-Assembly impact on Film Formation and Heterostructure Development
18:30 - 20:00 Poster
Authors
LUIZ FELIPE KAEZMAREK PEDRINI; Luis Vicente de Andrade Scalvi
Presenter
PEDRINI, L. F. K. - Faculdade de Ciências, Campus de Bauru
Presentation details
Electronic and Mechanical Properties of Carbon-Based Conical Nanostructures: A Computational Study
18:30 - 20:00 Poster
Authors
Raul Eiji Hirassawa; Ricardo Paupitz Barbosa dos Santos
Presenter
HIRASSAWA, R. E. - São Paulo State University
Presentation details
Self-ordered semiconductor nanostructures by direct overgrowth of released semiconductor membranes
18:30 - 20:00 Poster
Authors
Christoph Deneke; Saimon Filipe Covre da Silva; Ailton Jose Garcia Junior; Angelo Malachias de Souza; Ricardo Paupitz Barbosa dos Santos
Presenter
DENEKE, C. - Universidade Estadual de Campinas
Presentation details
The MXenes family for clean and sustainable energy production.
18:30 - 20:00 Poster
Authors
Julio Ricardo Sambrano; Nicolas Ferreira Martins; Fredy Gonzalo; José Artigas dos Santos Laranjeira; Victor José Ramirez Rivera; Lucas Ferreira Neto
Presenter
SAMBRANO, J. R. - São Paulo State University, School of Science
Presentation details
Multiscale atomistic study of PP/PE, PEO and PPO chains in Ti3C2O2 MXene surface
18:30 - 20:00 Poster
Authors
Gabriel Gouveia Barbosa; Suel Eric Vidotti; Anne Cristine Chinellato; Sydney Ferreira Santos; Roberto Gomes de Aguiar Veiga
Presenter
VEIGA, R. G. D. A. - Universidade Federal do ABC
Presentation details
Conference Party
21:00 - 01:00
Conference Party
Presentation details
Zeolite Reactivity from Cluster Models: GaH₂/ZSM-5 Ethane Dehydrogenation (Invited Lecture)
09:45 - 10:15 Invited Lecture
Authors
Ataualpa A. C. Braga
Presenter
BRAGA, A. A. C. - Institute of Chemistry, University of São Paulo
Presentation details
Investigating the effects of polar phosphonic acid self-assembled monolayers on indium tin oxide electronic properties