ParticipantesParticipantes

 

 

 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 Cu–3,4–pvb 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

 

 

 

 

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