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https://www.scientia-e.com/sistema/novosis/seedmol/2020/pt/
APRESENTAÇÃO DE PÔSTERES (Link para Youtube)
| ID | TITULO TRABALHO | AUTOR | Link |
| 4 | IN SILICO STUDY OF ACETYLCHOLINESTERASE INHIBITION IN ALZHEIMER'S DISEASE USING CHEMICAL CONSTITUENTS OF CANNABIS. | Roxanne Vasquez | https://youtu.be/Wwy-4y6GBDk |
| 16 | Development of a Direct Method to Calculate pKa Using Electronic Structure Methods | Felipe Ribeiro Dutra | https://youtu.be/W8Xik328MSM |
| 18 | AC/DC analysis of infrared intensities by means of QTAIM and Hirshfeld atomic charges and dipoles | Wagner Eduardo Richter | https://youtu.be/ihQpp2F5FBk |
| 23 | Análise computacional das mutações do sítio catalítico da enzima EPSP sintase | Emily Christie Maia Fonseca | https://youtu.be/jm2YaG8HWV0 |
| 25 | ESPECTROSCOPIA COMPUTACIONAL APLICADA AO REASSINALAMENTO ESTRUTURAL DE MOLÉCULAS QUIRAIS: HELIANNUOL L | Jordana Toczek Brito | https://youtu.be/cEkpwDA2R2c |
| 27 | Perylenes and Curcumin metal-based complexes as DSSCs potential dyes: a computational approach | Raissa Lohanna Gomes Quintino Corrêa | https://youtu.be/EpqmW_AVCgY |
| 28 | Study of Electronic Properties, Oxidation and Deprotonation of Photosensitive Organic Dyes in Solution Using the Sequential QM/MM Method | Ricardo de Lima | https://youtu.be/OhHNoRKZPfY |
| 30 | PBE0, B3LYP and HSE06 functionals for the TiSe2 material. What is the difference? | Guilherme Bonifácio Rosa | https://youtu.be/6rOKdKYkGFI |
| 32 | Infrared intensities of imaginary frequencies: Gas-Phase SN2 Transition States. | Leonardo José Duarte | https://youtu.be/zuagwm601Wk |
| 34 | Structural, Electronic, Magnetic and Adsorption Study of a Cu3,4pvb MOF | Manoel V.F. Barrionuevo | https://youtu.be/j0rCIILFKVs |
| 35 | Acoplamento Suzuki-Miyaura com sais de arenodiazônio mediado por níquel: o papel da transmetalação. | Gabriel V. L. de Masi | https://youtu.be/UfY7SxNHOHg |
| 38 | Non-equilibrium molecular dynamics simulations of ionic liquids under extreme shear | Kalil Bernardino | https://youtu.be/DoriwaKVXIU |
| 39 | Chemical interaction study between xanthate ligand and lead (II) using NBO, EDA and QTAIM analysis | VICTOR HUGO MALAMACE DA SILVA | https://youtu.be/vDJkZV4gcpc |
| 40 | Estudo cinético da abstração do hidrogênio do acetato de metila | Leandro da Silva Pereira | https://youtu.be/5gtgjPNt5YE |
| 42 | Photocatalytic properties of semiconductor materials: DFT investigation of bulk, surfaces, and morphology for MnMoO4 | Luis Henrique da Silveira Lacerda | https://youtu.be/GuvwweVSIoY |
| 43 | Solvation of different folding states of ubiquitin by EMIMDCA: a study using minimum distance distribution functions | Vinicius Piccoli | https://youtu.be/t59xYMDypuU |
| 44 | Development of CBS-QB3-Taylor Method Based on Central Differences Numerical Derivatives | Guilherme Luiz Chinini | aguardando |
| 47 | Estudos Teóricos na Interação de Celulose com Fármacos via Dinâmica Molecular | Júlio Ortiz Amando de Barros | https://youtu.be/mG4jif9vg8Q |
| 48 | First-principles DFT+U calculations of ZnO wurtzite structure | Karla J. Paz Corrales | https://youtu.be/XqTK47Q1Vm4 |
| 49 | Investigação por simulação computacional sobre a adsorção de íons em micela zwitteriônica com superfície hidrofílica | Jéssica Itaiane Ramos de Souza | https://youtu.be/81aZ_iuKwAo |
| 52 | Aplicação do Docking Molecular para o melhoramento de fármacos | Flávio Vinícius da Silva Ribeiro | https://youtu.be/SOxZyhTfye0 |
| 53 | Estudo Teórico in silico da Interação entre Geraniol e o Sítio Ativo da Opsina Bovina | Vanessa Regina Miranda | https://youtu.be/tAwZQxuFIaM |
| 54 | Effects of Thermodynamic Status and Adsorbent Structure on the Capture of Atmospheric Gas via a Theoretical Study | Alexsander Carvalho Vendite | https://youtu.be/pUXsTS2xU48 |
| 55 | A theoretical study to the loliolide molecule and its isomers by approach circular dichroism and NMR spectroscopy | Gunar Vingre da Silva Mota | https://youtu.be/Au6Bg-O6JsM |
| 56 | The rotational isomerism in C-glycosyl flavonoids by DFT: The case isoschaftoside. | Lucas H. Martorano | https://youtu.be/hLBBgHKF0Lk |
| 61 | Benchmarking on H2S and SO2 molecules using the software ORCA | Maurício Gustavo Rodrigues | https://youtu.be/kSjnb8pvAdU |
| 62 | Quantum Tunneling and Reaction Rates in Selenoxides and Sulfoxides Elimination | Caio Moraes Porto | https://youtu.be/jLsWskBaawc |
| 63 | Estudo do tautomerismo ceto-enólico da 7-epi-clusianona através de cálculos teóricos de deslocamentos químicos de RMN | Ana Carolina Ferreira de Albuquerque | https://youtu.be/AB92g4XiyKk |
| 64 | THEORETICAL INTERACTION OF CYCLODEXTRIN WITH ESSENTIAL OIL MOLECULES. | Daniel Augusto Barra de Oliveira | https://youtu.be/p0rr2HREDNU |
| 65 | DFT simulations applying three functionals for the TiS2 dichalcogen | Guilherme Bonifácio Rosa | https://youtu.be/T1F1cdpGc2w |
| 68 | Propriedades estruturais da água, um estudo de diferentes modelos via dinâmica molecular clásssica. | Gilmar Neiverth Filho | https://youtu.be/_79HVdmPA_U |
| 74 | Unveiling the Dynamics of Quasiparticles in Cove-type Graphene Nanoribbons | Tiago de Sousa Araújo Cassiano | https://youtu.be/VfMttpjiVlw |
| 76 | Energy transport in conjugated polymers: electronic structure and kinetic Monte Carlo simulations | Laura Simonassi Raso de Paiva | https://youtu.be/DMrWbn8LVB0 |
| 82 | Effect of solvent molecules on the UV-Vis electronic spectra | Ana Carolina Moralles Barbosa | https://youtu.be/3e-FCiV0i1U |
| 84 | Modelagem molecular de potenciais inibidores da enzima NS5 Metil-transferase do vírus da Dengue. | Patrick Lorran Rodrigues Dias | aguardando |
| 85 | DFT Study on the Structural and Electronic Properties of the Au13L Clusters | Edna S. M. Rodrigues | https://youtu.be/0XJwSGswnfk |
| 86 | Determinação de Constantes Espectroscópicas Rovibracionais via Monte Carlo Quântico | Cassius Marcellus Costa Carvalho | https://youtu.be/Ff7RgkLhrMI |
| 87 | ASPECTOS ENERGÉTICOS E ELETRÔNICOS DA ZEÓLITA H-ZSM-5 NA AÇÃO CATALÍTICA DA REAÇÃO DE DESIDRATAÇÃO DE ÁLCOOIS | Gustavo Gomes de Sousa | aguardando |
| 90 | Dinâmica e Espectroscopia Rovibracional de Complexos Formado por Metanol Gases-Nobres Fracamente Ligados | Gabriel Henrique Lange Dias | https://youtu.be/ZITugb5NcI8 |
| 91 | Complexação do íon Cobalto II e o monômero da quitosna na fase gasosa e em meio aquoso, usando Dinâmica Molecular de Car-Parrinello | Lilian Tatiane F. de M. Camargo | https://youtu.be/hjpwU-5syyg |
| 92 | Estudo da carboxilação em alcino catalisada por níquel | Gabriela Barbosa de Sousa | https://youtu.be/8H2up8FHhxE |
| 94 | Estudo teórico da adsorção de metais alcalinos na superfície do grafeno | Beatriz Costa Guedes | https://youtu.be/s-ppcAz7HYo |
| 95 | Ni doping effect on the structural properties of Ni-doped TiO2 studied by DFT | Carlos Adolfo Vilca Huayhua | https://youtu.be/M36r7bIXa3g |
| 96 | Simulação Computacional de Interface Grafeno-Polímero | Derik William Gryczak | https://youtu.be/sxP45CZkmNo |
| 97 | DFT simulations for the [6-p-cymene)RuCl2(apy)] complex | Magno Roger Antonichen | aguardando |
| 98 | Estudo teórico da adsorção do glifosato nas matrizes de celulose e derivados | Sílvio Quintino de Aguiar Filho | https://youtu.be/I44hsm33_Fg |
| 99 | Temperature effects on polarons mobility in nonfullerene organic heterojunctions | Hudson Rodrigues Armando | https://youtu.be/a-wiUa17hwo |
| 100 | Evaluating the effect of different DFT/TD-DFT functionals on the determination of properties of exciton dynamics | Fernando Teixeira Bueno | aguardando |
| 102 | Análise teórica da adsorção de metais pesados nas matrizes dos biopolímeros carboximetil dietilaminoetil celulose e nitrato celulose | Adão Marcos Ferreira Costa | https://youtu.be/pd_8JChJqLE |
| 103 | DFT and molecular docking studies of the drug atazanavir as a SARS-CoV-2 main protein (M-pro) inhibitor | Lucas Aires de Sousa | https://youtu.be/_UZUxWbLIFU |
| 104 | Estudo dos efeitos da solvatação aquosa na norepinefrina usando Dinâmica Molecular de Car-Parrinello | Bruna Nery Martins | https://youtu.be/fsaAnBT1krg |
| 108 | A DFT study of the 2-hydroxy-1,4-naphthoquinonate complexes of Co(II), Ni(II) and Zn(II) | Antonio Douglas da Silva Guedes Lima | https://youtu.be/z8SpLGrA6k0 |
Art and Design: Érica Cristina Moreno Nascimento
