seminars
Click on each seminar to see more details.
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Want to add your seminar? Check if the date of interest is available and take a look at the instructions page.
Upcoming Seminars
Past Seminars
Basics of git and github (VinÃcius C. Port)
In this seminars a very introductory explanation will be given about what is git (and github), how it works, the basic usage and some applications for our day-to-day work.
Useful links:
Transition state search and microkinetic simulations: a tiny workshop on using overreact (Felipe S. S. Schneider)
We'll talk a bit about transition state searches and the usage of overreact for exploring reaction space.
A Brief Introduction to Single Supermolecule Electronics (@colaco-mat)
In this seminar an introduction to Single Supermolecule Electronics (SSE) will be presented, including some supremolecule architectures, challenges and the role of Computational Chemistry within this emerging field.
Reference:
- Chen, H., Fraser Stoddart, J. From molecular to supramolecular electronics. Nat Rev Mater 6, 804–828 (2021). https://doi.org/10.1038/s41578-021-00302-2
Bayesian statistics, structural elucidation and the DP4 probability (VinÃcius C. Port)
In this seminar the very basics of Bayesian statistics will be presented, followed by a short introduction in the challenges of structure elucidation and the DP4 probability.
References: - (1) Smith, S. G.; Goodman, J. M. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability. J. Am. Chem. Soc. 2010, 132 (37), 12946–12959. - (2) Howarth, A.; Ermanis, K.; Goodman, J. M. DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure. Chem. Sci. 2020, 11 (17), 4351–4359. - (3) van de Schoot, R.; Depaoli, S.; King, R.; Kramer, B.; Märtens, K.; Tadesse, M. G.; Vannucci, M.; Gelman, A.; Veen, D.; Willemsen, J.; Yau, C. Bayesian Statistics and Modelling. Nat Rev Methods Primers 2021, 1 (1), 1.
Energy decomposition analysis methods and approaches (Giovanni F. Caramori)
The XEDA package is presented, in which a quantitative analysis of intermolecular interactions can be performed. The code contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and GKS-EDA(BS) to analyze non-covalent interactions and strong chemical bonds in various environments, including van der Waals interactions, hydrogen bonds, radical–radical interactions and strong covalent bonds.
Ref.: Journal of Computational Chemistry 2021, 42 (32), 2341–2351..
A Alchemical Approach to estimate binding affinity in supramolecular complexes (@fabiopra)
A short description goes here if you'd like. References, links to slides, or software are most welcome!
overreact, an in silico lab: automative quantum chemical microkinetic simulations for complex chemical reactions (Felipe S. S. Schneider)
This seminar introduces overreact, a novel Python package for propagating chemical reactions over time using data from computational chemistry only (Journal of Computational Chemistry 2022, submitted). overreact infers all differential equations and parameters from a simple input that consists of a set of chemical equations and quantum chemistry package outputs for each chemical species.
We evaluate some applications from the literature: gas-phase eclipsed-staggered isomerization of ethane, gas-phase umbrella inversion of ammonia, gas-phase degradation of methane by chlorine radical, two solvation-phase reactions, and a simple solvation-phase acid-base equilibrium. We show how it is possible to achieve reaction profiles and information matching experiments.
XEDA, a fast and multipurpose energy decomposition analysis program. (Giovanni F. Caramori)
The XEDA package is presented, in which a quantitative analysis of intermolecular interactions can be performed. The code contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and GKS-EDA(BS) to analyze non-covalent interactions and strong chemical bonds in various environments, including van der Waals interactions, hydrogen bonds, radical–radical interactions and strong covalent bonds.
Ref.: Journal of Computational Chemistry 2021, 42 (32), 2341–2351..
Balmy.jl: Desenvolvimento de Software para Cálculos de Aromaticidade: Implementação com Ambiente Gráfico (LetÃcia Maria Pequeno Madureira)
Prévia do Trabalho de Conclusão de Curso do Curso de Graduação em QuÃmica do Centro de Ciências FÃsicas e Matemáticas da Universidade Federal de Santa Catarina para a obtenção do tÃtulo de bacharel(a) em QuÃmica, apresentado por LetÃcia M. Pequeno Madureira.
Full text: Leticia Madureira & Giovanni Caramori, TCC I.