XXI Simpósio Brasileiro de Quimica Teórica

XXI Brazilian Symposium on Theoretical Chemistry

08 a 12 de novembro de 2021


Scientific Program:

The complete program can be obained clicking here.

You can also find a resumed version on the  "Speakers and Program" tab.


Oral Communications

The XXI SBQT Organizing Committee selected 40 contributions to be presented in the form of an oral commnuication. With the freedom that the virtual format allows us, and due to the large number of excellent works submitted, 28 oral communications were chosen as asynchronous oral communications, which will compose the annals of the event through pre-recorded videos of 6-16 minutes of presentation. 12 oral communications were selected as synchronous oral communications where the authors must also submit their 6-16 minute videos, but they will be invited to be present live on the days to be defined in the schedule for a Q&A section about the work presented . Below is the list of selected works:


Synchronous Oral Communications

Tiago Vinicius Alves


Differences in the torsional anharmonicity between reactant and transition state: the case of 3-butenal + H abstraction reactions

Alex Bispo Gama


Interpretação da Cinética Super-Arrhenius em Processos Biológicos: Incorporação da Relação de Kramers-Stokes-Einstein

Carlos Vital dos Santos Júnior


Analysis of chemical bonds in SN2@C and @Si reactions mechanisms in the gas phase

Leonardo Baptista


Estudo da Decomposição Térmica do Sistema H2O2/H2O e Suas Aplicações na Indústria Aeroespacial.

José Rachid Mohallem


Positron binding to atoms and molecules: Machine learning studies

Tiago Espinosa de Oliveira


Estudos computacionais da poli(N-isopropilacrilamida) em solução aquosa de glicerol

Gabriel Urquiza


An Uncomplicated but Effective Force Field for the Pre-optimization of Geometries of Metal Complexes for Quantum Chemical Calculations

Yuri Alexandre Aoto


A geometric interpretation for coupled-cluster theory being more accurate than corresponding configuration interaction

Kalil Bernardino


Role of coulomb interactions and density on the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study

Graziâni Candiotto


OLEDs de Alq3 dopado com DCM2: desvio para o vermelho causado pelo efeito stark não linear e pela difusão de excitons mediada por Förster

Maicon Lourenço


Advances on Active Learning for Efficient Global Optimization of Atomic Clusters

Leonardo Dos Santos


Electron-Density Polarization Effects in Molecular Crystals and Bioactive Environments


Asynchronous Oral Communications:


Lucas de Azevedo Santos

Intermolecular Covalent Interactions: A Unified Framework for Pnictogen-, Chalcogen-, Halogen-, and Hydrogen Bonds

Carlos Rocha

Quasiclassical Trajectory Study of C+C2 Isotopic-Exchange Reactions: From Theory to Applications in Astrochemistry

Gabriel Costa da Hora


Probing Toxin Membrane Interactions with Enhanced Sampling Method

Paulo Augusto Netz


Supercooled DNA hydration water: dynamical and structural aspects

Carlos Eduardo Vieira de Moura


Simulating X-ray Photoelectron Spectra using Multireference Algebraic Diagrammatic Construction Theory

Josene Toldo


Mechanistic Aspects of the Photophysics of Nature-inspired UVA Filters Based on Meldrum Derivatives

Gabriel Libanio Silva Rodrigues


Comparing Transition Potential and Linear Response TD-DFT Methods to Simulate X-ray Absorption Spectra for CO Desorbing from Ru(0001)

Júlia Aragon


Do Double Hybrids Provide Accurate Chemical Shifts? A Benchmark Assessment of Density Functional Theory for Proton NMR

Jose Geraldo Mendes Castro Junior


[Ru(bpy)2(HAT)]2+ as potential photosensitizer in Photodynamic Therapy

Vinícius Bonatto


Predicting the relative binding affinity of reversible covalent inhibitors

Guilherme Barbosa


Estimando a energia full CI a partir da distância entre a função de onda coupled cluster e os determinantes de Slater

Kevin Stiven Granados Tavera


Conductive metal–organic framework based on Zn(II)-porphyrin and C60

Cristiano Oliveira


Estudo Computacional de uma Reação Química Consecutiva com Formação de Intermediário Reacional usando o Método de Monte Carlo

Núbia Maria Nunes Rodrigues



Keyla Mirelly Nunes de Souza


Modeling luminescence properties and their dependence on temperature in Eu3+-containing complexes

Marcio Varella


Fragment based analysis of charge transfer excitons: insights into the structure-property relationship

Micael Davi Lima de Oliveira


Theoretical simulations for the Delta variant of SARS-CoV-2 for understanding the evolution of structural stability

Patricia Barreto


Second Virial Coefficient for the H2 - Cl2 gaseous mixture

Carla Vieira Soares


Computational exploration of the degradation of chemical warfare agents by the UiO-66_NH2 MOF

Michael Alejandro Zambrano Angulo


Theoretical characterization of the properties of zinc and silicon phthalocyanines with possible application to solar cells.

Anderson Jader Antunes Brizola dos Santos


Aplicação de Métodos de Aprendizagem de Máquina para a descoberta de possíveis inibidores da Chiquimato Quinase de Mycobacterium tuberculosis e cálculos de ancoramento molecular

Natalia Neme


First-principles study of lanthanide-based inorganic-organic hybrid system for photon upconversion

Joao Paulo Ataide Martins


Receptor­dependent and independent LQTA­QSAR studies with a set of5­HT2AR inhibitors

Matheus Gunar Gomes



Márcio Sampaio Gomes Filho


Modeling of the Water/Pd(111) Interface using a QM based polarizable force field

Matheus J. S. Matos


Compressão induzindo modificações em materiais bidimensionais

Mayk Caldas Ramos


pyPolyBuilder: An automated software to create molecular topologies and initial configurations of arbitrary supramolecules for molecular dynamics simulations.

Rodrigo Leandro Silveira


QMMM transition path sampling study of serine hydrolase mechanism

Andrii Shyichuk


Ab initio multiconfigurational calculations on electron trap depths in Pr,M-codoped lutetium oxide doped (M=Ti, Zr and Hf)





-- Deadline extension

Registration with reduced value can now be done until July 30. Abstracts can be submitted until August 15.


-- Journal of Molecular Modeling:

There will be a special edition of Journal of Molecular Modeling (JMM) for contributions presented at theSBQT2021.
Further information about the submission process will be available soon.


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Confirmed talks: