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Livro De Resumos Livro De Resumos LivroLivro dede ResumosResumos 12 a 17/Nov, 2017, Águas de Lindóia/SP, Brasil 1 Livro.indd 1 31/10/2017 15:39:53 Apoio Patrocínio 2 Livro.indd 2 31/10/2017 15:40:03 Sumário Apoio 2 Patrocínio 2 Boas Vindas 5 Comitê Organizador 7 Comitê Científico 7 Programa Científico 9 Domingo (12/11) 10 Segunda-feira (13/11) 10 Terça-feira (14/11) 13 Quarta-feira (15/11) 16 Quinta-feira (16/11) 17 Sexta-feira (17/11) 19 Resumo das Plenárias 20 Resumo das Palestras 32 Resumo das Comunicações Orais 71 Lista dos trabalhos apresentados na forma de painel 104 Segunda-feira (13/11) das 20h00 às 22h00 106 Terça-feira (14/11) das 20h00 às 22h00 113 Resumo das Painéis 119 Lista dos participantes 629 3 Livro.indd 3 31/10/2017 15:40:03 4 Livro.indd 4 31/10/2017 15:40:03 Boas Vindas: Sejam bem vindos ao XIX Simpósio Brasileiro de Química Teórica! Esta é a décima nona edição do SBQT (http://www.sbqt2017.if.usp.br) e ocorre no Hotel Majestic em Água de Lindoia no período de 12 a 17 de novembro de 2017. Neste evento reunimos cerca de 380 participantes, o que representa uma parte considerável da comunidade de Química Teórica e Física Atômica e Molecular do Brasil. Esta edição envolve 57 instituições de ensino e pesquisa, com uma distribuição regional de 5% do Norte, 15% do Nordeste, 14% do Centro-Oeste, 63% do Sudeste e 14% do Sul. Sendo os seguintes estados do Sudeste os que têm mais participantes: São Paulo (27%), Minas Gerais (19%) e Rio de Janeiro (16%). Também contamos com a participação de pesquisadores estrangeiros da Argentina, Chile, Colombia, Dinamarca, Equador, França, Inglaterra, México, Portugal, Suécia, Suíça e Uruguai. O perfil dos participantes está distribuído em 40% de pesquisadores doutores, 44% de pós-graduando (26% de doutorando e 18% de mestrando) e 16% de estudantes de graduação. Para bem receber os estrangeiros e manter o carater nacional do simpósio as atividades serão em inglês nas manhãs e em português nas tardes. Num total teremos: 9 palestras plenárias, 24 palestras, 21 comunicações oral e 286 painéis divididos em duas seções noturnas. A tarde de quarta-feira será livre para que os participantes tenham tempo para discussões. Os trabalhos que serão apresenta- dos são teóricos e vão deste desenvolvimentos de métodos e algoritmos até apli- cações em áreas acadêmicas buscando compreender conceitos básicos e áreas tecnológica identificando características de materiais de interesse tecnológico, usando mecânica quântica e mecânica clássica dentro de uma ampla variedade de métodos e algoritmos. Este ano particularmente, teremos a palestra de aber- tura de um pesquisador experimental, Prof. Majed Chergui da Ecole Polytech- nique Federale de Lausanne/Suíça, que falará sobre espectroscopia ultrarrápida que é um tema bastante importante e atual, desafiador para pesquisas teóricas. Desejamos a todos um bom simpósio. Profa. Kaline Coutinho Comitê Organizador 5 Livro.indd 5 31/10/2017 15:40:03 6 Livro.indd 6 31/10/2017 15:40:03 Comitê Organizador: Profa. Kaline Coutinho (coordenadora) (USP) Profa. Elizete Ventura do Monte (vice-coordenadora) (UFPB) Prof. Alberto dos Santos Marques (UFAM) Profa. Alessandra Albernaz Vilela (UNB) Prof. Itamar Borges Jr. (IME) Profa. Juliana Angeiras (UFPE) Prof. Luiz Antonio Sodre Costa (UFJF) Prof. Nelson Morgon (UNICAMP) Prof. Paulo Augusto Netz (UFRGS) Comitê Científico: Prof. Alfredo Mayall Simas (UFPE) Prof. Antonio Carlos Borin (USP) Prof. Helio Anderson Duarte (UFMG) Prof. Marco Antonio Chaer do Nascimento (UFRJ) Prof. Rogério Custódio (UNICAMP) Prof. Sylvio Canuto (USP) Prof. Wagner Batista de Almeida (UFF) 7 Livro.indd 7 31/10/2017 15:40:03 8 Livro.indd 8 31/10/2017 15:40:03 Programa Científico As atividades desenvolvidas no The activities in the morning will período da manhã serão em inglês be in English and in the afternoon e no período da tarde em in Portuguese. português. Domingo Segunda Terça Quarta Quinta Sexta 12/Nov 13/Nov 14/Nov 15/Nov 16/Nov 17/Nov 07h00-09h00 Café da manhã Café da manhã Café da manhã Café da manhã Café da manhã 09h00-09h25 Palestra PA.01 Palestra PA.08 Palestra PA.15 Palestra PA.18 (20+5min) L. Pettersson R. Bruns R. Long A. Reyes 09h25-09h50 Palestra PA.02 Palestra PA.09 Palestra PA.16 Palestra PA.19 (20+5min) C. Domene A. Formiga J. Torres M. Varella 09h50-10h35 Plenária PL.02 Plenária PL.04 Plenária PL.06 Plenária PL.08 (20+5min) K. Mikkelsen G. Aucar B. Cabral S. F-Alberti 10h35-11h00 Coffee Break Coffee Break Coffee Break Coffee Break 11h00-11h45 Plenária PL.03 Plenária PL.05 Plenária PL.07 Plenária PL.09 (35+10min) J. Contreras S. Sauer M. Skaf A. Borin 11h45-12h10 Palestra PA.03 Palestra PA.10 Palestra PA.17 Palestra PA.20 (20+5min) G. Merino A. Giussani M. Pickholz L. Costa 12h10-14h00 Almoço Almoço Almoço Almoço 14h00-14h25 Palestra PA.04 Palestra PA.11 Palestra PA.21 (20+5min) T. Soares P. Chaudhurt B. Souza 14h25-14h50 Palestra PA.05 Palestra PA.12 Palestra PA.22 (20+5min) P. Netz V. C-Silva J. Politi 14h50-15h35 Check-in Comunicações Comunicações Comunicações 3x(12+3min) e registro CO.01-CO.03 CO.09-CO.11 CO.17-CO.19 15h35-16h00 Coffee Break Coffee Break Discussão livre Coffee Break 16h00-16h25 Palestra PA.06 Palestra PA.13 Palestra PA.23 (20+5min) M. Pinheiro J. Lino A. Kuznetsov 16h25-16h50 Palestra PA.07 Palestra PA.14 Palestra PA.24 (20+5min) G Seabra A. Arapiraca S. Galembeck 16h50-18h05 Comunicações Comunicações Comunicações 5x(12+3min) CO.04-CO.08 CO.12-CO.16 CO.20-CO.24 18h05-18h30 Abertura Jantar Jantar Jantar Jantar Abertura 18h30-19h30 PL.01 (50+10min) M. Chergui 20h00-22h00 Jantar e Painéis:PN.001 Painéis: PN.165 Confraternização Assembléia (2h) Confraternização até PN.164 até PN.328 9 Livro.indd 9 31/10/2017 15:40:03 Domingo 12/11 Segunda-feira 13/11 14h00-18h00 07h00-09h00 Check-in nos hotéis e Café da manhã (Breakfast) registro no evento. Coordenador: Prof. Sylvio Canuto Coordenadora: Profa. Kaline Coutinho 09h00-09h25 Palestra PA.01 18h00-18h30 Prof. Lars Pettersson, “Combining Abertura Spectral and Scattering Data to Determine Liquid Water Structure”, 18h30-19h30 da Stockholms Universitet/Suécia. Plenária de abertura: PL.01 Prof. Majed Chergui, “Ultrafast 09h25-09h50 molecular dynamics in solutions”, Palestra PA.02 da Ecole Polytechnique Federale de Profa. Carmen Domene, Lausanne/Suíça. “Mechanistic insight into oxygen diffusion in prolyl”, da 20h00-23h00 University of Bath/Inglaterra. Jantar e depois confraternização na piscina do Hotel Majestic 09h50-10h35 (Dinner and after drinks at the pool Plenária PL.02 of Hotel Majestic) Prof. Kurt Mikkelsen, “Capture and Storage of Solar Radiation”, da University of Copenhagen/ Dinamarca. 10h35-11h00 Coffee Break Coordenador: Prof. Helio Anderson Duarte 11h00-11h45 Plenária PL.03 Profa. Julia Contreras, “Using bond analysis for the rational design of photoswitches . and it worked!”, da Pierre and Marie Curie University/França. 10 Livro.indd 10 31/10/2017 15:40:03 11h45-12h10 14h50-15h35 Palestra PA.03 Comunicação CO.01: Prof. Gabriel Merino, “Planar Adalberto V. Sanches de Araújo, Hypercoordinate Atoms”, da “Electronic Structure and Cinvestav Mérida/México. Absorption Spectra of Fluorescent Nucleoside Analogues”, Instituto 12h10-14h00 Almoço (Lunch) de Química, USP/SP. Coordenador: Prof. Nelson Morgon Comunicação CO.02: Antonio G. S. de Oliveira-Filho, 14h00-14h25 “Multireference Coupled-Cluster Palestra PA.04 Benchmark for Transition Metal Thereza A. Soares, “Early Stages Molecules: Comparison with of Antimicrobial Peptides Binding Experimental Data and to Resistant and Susceptible Assessment of Standard Coupled- Bacterial Outer Membrane Cluster and Kohn–Sham DFT”, Chemotypes from Atomistic Faculdade de Filosofia, Ciências MD simulations”, Universidade e Letras de Ribeirão Preto, Federal de Pernambuco, UFPE/PE. FFCLRP-USP/SP. 14h25-14h50 Comunicação CO.03: Palestra PA.05 Antonio R. da Cunha, Paulo A. Netz, “Docking, “Experimental and Theoretical molecular dynamics and Investigations of Barbaloin in a ensemble docking in the study DMPC Bilayer”, Universidade of petrobactin biosynthesis Federal do Maranhão, Campus inhibition in Bacillus anthracis”, Balsas, UFMA/MA. Universidade Federal do Rio Grande do Sul, UFRGS/RS. 15h35-16h00 Coffee Break 11 Livro.indd 11 31/10/2017 15:40:03 Coordenadora: Comunicação CO.06: Profa. Juliana Angeiras Flávia Cristina Assis Silva, 16h00-16h25 “Structure and Dynamics Palestra PA.06 of Poly(urethaneurea) Max Pinheiro Jr, “Chemical from Molecular Dynamics doping based design of Simulations”, Universidade oligoacenes for tuning the Federal Fluminense, UFF/RJ. biradical character and excitation properties”, Universidade do Comunicação CO.07: Estado do Rio de Flávio Olimpio Sanches Neto, Janeiro, UERJ/RJ. “A novel assessment of the role of the methyl radical and water 16h25-16h50 formation channel in the CH3OH Palestra PA.07 + H reaction”, Universidade Gustavo de Miranda Seabra, Estadual de Goiás, UEG/GO. “Inhibitors for Zika Virus NS5 RdRp”, Universidade Comunicação CO.08: SEAGATE, Federal de Pernambuco, UFPE/PE. “Tecnologia Seagate para armazenamento de dados de alta 16h50-18h05 performance”. Comunicação CO.04: Eufrásia de Sousa Pereira, 18h00-20h00 Theoretical investigation of Jantar (Dinner) the reduction potential of ruthenium(III/II) complexes with potential antitumor activity and 20h00-22h00 their interactions with biological Seção de Painéis: targets”, Universidade Federal de PN.001 até PN.164 Minas Gerais, UFMG/MG. Comunicação CO.05: Felipe Cesar Torres Antonio, “Study of the dynamics of aggregation and behavior in the solution of substituted phthalocyanines”, Universidade Federal do ABC, UFABC/SP. 12 Livro.indd 12 31/10/2017 15:40:03 Terça-feira 14/11 07h00-09h00 10h35-11h00 Café da manhã (Breakfast) Coffee Break Coordenador: Prof. Marco Chaer Coordenador: Prof.
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