ICAM 2009 - CD-ROM


Session: 09.22, 18:30 to 20:30 - Room: Louvre

Chair Person: K. Rajan and Jose Pedro Rino
Y - Computational Modeling and Data Driven Materials Discovery
Mayka Schmitt (UFSC), Celso Peres Fernandes (UFSC), José Antônio Bellini Cunha Neto (UFSC), Fabiano Gilberto Wolf (UFSC) and Rafael Carlos Pereira (UFSC)
PDF Y506 - Models Analysis of the Hydrogenation Reaction of Sucrose for the Production of Sorbitol and Mannitol
Leôncio Diógenes Tavares Câmara (IPRJ-UERJ), Leôncio Diógenes Tavares Câmara (IPRJ-UERJ) and Donato Alexandre Gomes Aranda (UFRJ)
Eliana Mabel Agaliotis (Conicet- UNaM), Mario Roberto Rosenberger (Conicet- UNaM), Alicia Esther Ares (Conicet- UNaM) and Carlos Enrique Schvezov (Conicet- UNaM)
PDF Y509 - Molecular dynamics calculations of InSb nanowires thermal conductivity
Giovano de Oliveira Cardozo (UFSCar) and José Pedro Rino (UFSCar)
PDF Y510 - Molecular Dynamics Simulation in CaTiO3
James Alves Souza (UFSCar) and José Pedro Rino (UFSCar)
PDF Y512 - Computer Simulation of the Natural Gas Adsorption on New Metal-Organic Frameworks (MOFs) Porous Materials
Ênio Dikran Vasconcelos Bruce (UFPE), Elisa Soares Leite (UFPE) and Ricardo Luiz Longo (UFPE)
PDF Y513 - Nernst-Planck-Poisson modelling of properties and electrochemical response of sensing materials
Jerzy Janusz Jasielec (Åbo Akademi University), Tomasz Sokalski (Åbo Akademi University), Robert Filipek (AGH-UST) and Andrzej Lewenstam (Åbo Akademi University)
PDF Y517 - Multi-coating inhomogeneities micromechanical model for the effective thermo-electro-mechanical properties of piezoelectric composite materials.
Fabio Biscani (CRP-HT, POLITO) and Yao Koutsawa (CRP-HT)
PDF Y521 - Composition of complex amorphous insulators from ab initio calculations and X-ray photoelectron spectra
Alexis Adolfo Amézaga (UACH - GNM), Erik Holmstrom (UACH), Raquel Lizárraga (UACH) and Eduardo Menéndez-Proupin (GNM (U de Chile))
PDF Y522 - Ferroelectric and piezoelectric properties of SrBi2Ta2O9
Rodrigo Machado (IFIR, Argentina), Marcelo Claudio Sepliarsky (IFIR, Argentina) and Marcelo Gabriel Stachiotti (IFIR, Argentina)
Maria Oswald Machado Matos (PUC-Rio), JOICE TERRA (CBPF) and DONALD ELLIS (Northwestern University)
PDF Y525 - Structural and vibrational properties of amorphous GeO2 under pressure: a molecular dynamics study
Joaquín Andrés Peralta (Universidad de Chile) and Gonzalo Javier Gutierrez (Universidad de Chile)
PDF Y526 - Magnetic and electronic properties of V doped GaN: An ab initio study
Rafael Julian Gonzalez Hernandez (Univ del Norte), William Rafael Lopez (Univ del Norte), Fabio E Fajardo (Univ nacional de Colombia) and Jairo Arbey Rodriguez (Univ nacional de Colombia)
PDF Y527 - Water Influence in Fe(100) corrosion process using MD simulation
Flaviano Williams Fernandes (ITA), Bruno Cecarelli (ITA), Choyu Otani (ITA) and Gilmar Patrocínio Thim (ITA)
PDF Y528 - Modeling of carbides precipitation during weld solidification of solid solution strengthened Ni-Cr-Fe alloys with Hf, Mo and Nb additions
Jimy Unfried (LNLS - Unicamp), Eduardo Bertoni Fonseca (LNLS - Unicamp) and Antonio Jose Ramirez (LNLS)
PDF Y529 - First principle based phase stability in PMN-xPT
Marcelo Claudio Sepliarsky (IFIR) and Ronald E Cohen (CIW)
PDF Y530 - Theoretical Study of a Quantum Dot Interacting with Different Functionalizers
Elisa Soares Leite (ufpe), Jeanlex Soares Souza (ufce), Kilmara Carvalho, Aluízio Junior, Adriana Fontes, Patrícia Farias and Beate Santos
PDF Y531 - Molecular and electronic structure of sulfonic acid/platinum cluster systems
Robson Pacheco Pereira (GMCE / UEZO) and Ana María Rocco (UFRJ)
PDF Y533 - Theoretical quantum-chemical study of the interaction of Mo6+-porphyrin with O2
Cleuton De Souza Silva (UFAM-Itacoatiara), Kelson Mota Teixeira Oliveira (UFAM), Moacyr Comar Jr (UFAM), Elson Almeida Souza (UFAM), Vera Lucia da Silva Marinho (UFAM) and Raimundo Ribeiro Passos (UFAM)
PDF Y535 - Corrosion Localized Study in ABNT 310S Stainless Steel Austenitic After Exposition in Salt Spray
José Wilson Silva (UNESP), Rosinei Batista Ribeiro (UNESP), Eduardo Noberto Codaro (UNESP) and Luis Rogerio de Oliveira Hein (UNESP)
PDF Y536 - Ab initio study of structural and electronic properties of (0001) RuN/GaN short-period superlattices
Rafael Julian Gonzalez Hernandez (Univ del Norte), Cesar Ortega (Univ de Cordoba), William Rafael Lopez (Univ del Norte) and Jairo Arbey Rodriguez (Univ nacional de Colombia)
PDF Y538 - Theoretical Study of the Colloidal Stability of Metal Oxide Nanoparticles by means of Molecular Dynamics Simulations
Osmair Vital Oliveira (UFSCar), Andre Farias Moura (UFSCar) and Edison Roberto Leite (UFSCar)
PDF Y539 - Rodlike Electrolytes using Lattice Boltzmann
Frank Rodolfo Fonseca Fonseca (Uni Nacional de Colombia)
PDF Y540 - Nonlinear diffusion equation using Lattice-Boltzmann
Frank Rodolfo Fonseca Fonseca (Uni Nacional de Colombia)
PDF Y542 - Systematic study of the electronic and structural properties of two dimensional semiconductors with graphene-like structure
Maria Isabel Almeida de Oliveira (UFABC) and Gustavo Martini Dalpian (UFABC)
PDF Y543 - Theoretical study of bonding and vibrational models of the ethoxy radical adsorbed on transition metal surfaces
Juan Radilla (UAM-Azcapotzalco), Mercedes Boronat (UPV) and Francesc Illas (UB)
PDF Y544 - Numerical and experimental analisys of laser surface remelting of Al-1.5wt%Fe alloy samples
Felipe Bertelli (UNICAMP), Elisângela dos Santos Meza (UEPG), Moisés Meza Pariona (UEPG), Noé Cheung (UNICAMP), Rudimar Riva (IEAv-ITA) and Amauri Garcia (UNICAMP)
PDF Y545 - Adsorption of Gold on TiC (001) and ZrC (001) : Au-C interactions and charge polarizations
Elizabeth Florez (Uniersidad de chile), Francesc Illas (UB) and Leticia Feria (UB)
PDF Y546 - Onset of spallation in solid argon by a shockwave: a molecular dynamics study
Claudia Cristina Loyola (Universidad de Chile), Joaquín Andres Peralta (Universidad de Chile), Sergio Davis (Royal Institute of Techno) and Gonzalo Javier Gutierrez (Universidad de Chile)
PDF Y547 - On the track of nano-vehicles: A Molecular Dynamics Approach
Marcelo Zimmer Sampaio Flores (UNICAMP), Gustavo Brunetto (UNICAMP) and Douglas Soares Galvão (UNICAMP)
PDF Y548 - Structure and Dynamics of Boron Nitride Nanoscrolls
Eric Perim Martins (Unicamp) and Douglas Soares Galvão (UNICAMP)
PDF Y550 - Monte Carlo simulation of a mixture of carbon nanotubes and surfactants in aqueous solution
Américo Tristão Bernardes (UFOP), Leandro Lopes Hermsdorff (UFOP) and Carlos Felipe Pinheiro (CDTN)
PDF Y551 - Electronic and Optical Characterization of Doped Al2O3 Composite: A Study of First Principles.
Jeânderson Melo Dantas (UFS), Adilmo Francisco Lima (UFS) and Milan Lalic (UFS)
PDF Y552 - Ab-initial study of the electronic structure and optical properties of the BaY2F8 pure
Jeânderson Melo Dantas (UFS) and Milan Lalic (UFS)
PDF Y555 - Fe-Porphyrin adsorbed and single-wall carbon nanotubes for heterogeneous catalysis
Igor ruiz-tagle (Universidad Andrés Bello) and Walter Orellana (Universidad Andrés Bello)
PDF Y557 - Autometized Measurements of parameters DLTS digital
Armando Rojas Hernandez (UNISON), Jacobus Swart (UNICAMP), Wanderley Marzano (AEGIS), Peter Tatsch (UNICAMP) and Alicia Vera Marquina (UNISON)
PDF Y558 - Measurements method to obtain lifetime profile using OCVD
Armando Rojas Hernandez (UNICAMP), Jacobus Swart (UNICAMP), Wanderley Marzano (AEGIS), Peter Tatsch (UNICAMP) and Alicia Vera Marquina (UNISON)
PDF Y567 - Atomistic study of vibrational properties of gama-Al2O3
Claudia Cristina Loyola (Universidad de Chile), Gonzalo Javier Gutierrez (Universidad de Chile) and Menendez Proupin Eduardo (Universidad de Chile)
PDF Y568 - Computer simulations study of amorphous compounds
Gonzalo Javier Gutierrez (Universidad de Chile), Eduardo Menendez (U de Chile), Claudia Loyola (U de Chile) and Joaquin Peralta (U de Chile)





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