PROGRAM
All Symposia / Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design

N Frontiers in Computational Surface Science: Reactivity, Interfaces, and Material Design

09:0012:00
Short Courses
09:00 - 12:00
09:00 - 12:00
  • 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
14:0017:00
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
18:0019:30
18:00 - 19:30
18:00 - 19:30
  • OC/ML - Opening Ceremony and Memorial Lecture
19:3021:00
19:30 - 21:00
19:30 - 21:00
  • WCC - Welcome Cocktail
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"
10:0010:30
10:00 - 10:30
10:00 - 10:30
  • CB - Coffee Break
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
12:3014:00
12:30 - 14:00
12:30 - 14:00
  • L - Lunch
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
16:0016:30
16:00 - 16:30
16:00 - 16:30
  • CB - Coffee Break
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
18:3020:00
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
  • 4GWX - Understanding Oxide Surface Stability: Theoretical Insights from Silver Chromate
    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
08:3010:00
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
10:0010:30
10:00 - 10:30
10:00 - 10:30
  • CB - Coffee Break
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
12:3014:00
12:30 - 14:00
12:30 - 14:00
  • L - Lunch
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
15:0016:00
15:00 - 16:00
15:00 - 16:00
  • SC - Special Session
  • PW - Discussion Panel: Women in Material Science
16:0016:00
16:00 - 16:00
16:00 - 16:00
  • CB - Coffee Break
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
  • 18:00 - 18:15Oral
    4HXR - Beyond Machine Learning Interatomic Potentials: Transfer Learning First-principles Hubbard parameters
    SCHLEDER, G. R. - Brazilian Center for Research in Energy and Materials, Federal University of ABC
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
  • 4FCK - Multi-model artificial intelligence approach for efficient phase diagram determination
    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 Li5​C 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
21:0001:00
21:00 - 01:00
21:00 - 01:00
  • CP - Conference Party
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
09:45 - 10:45
  • 09:45 - 10:15Invited Lecture
    4H4V - Zeolite Reactivity from Cluster Models: GaH₂/ZSM-5 Ethane Dehydrogenation (Invited Lecture)
    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
10:4511:15
10:45 - 11:15
10:45 - 11:15
  • CB - Coffee Break
12:3014:00
12:30 - 14:00
12:30 - 14:00
  • L - Lunch
16:0016:30
16:00 - 16:30
16:00 - 16:30
  • CB - Coffee Break
11:0011:30
11:00 - 11:30
11:00 - 11:30
  • CB - Coffee Break
12:3014:00
12:30 - 14:00
12:30 - 14:00
  • CC - Closing Ceremony