geem-lab / seminars Goto Github PK
View Code? Open in Web Editor NEWGEEM lab group seminars
Home Page: https://geem-lab.github.io/seminars
License: MIT License
GEEM lab group seminars
Home Page: https://geem-lab.github.io/seminars
License: MIT License
As the list grows big, it would be nice to have a more interesting organization.
A list on a yearly basis seems plausible.
Describe the bug
Title
To Reproduce
Steps to reproduce the behavior:
Expected behavior
Either warn the user in the create seminar issue template that the [SEMINAR] tag should not be removed and should be the first thing of the title, or detect the tag anywhere in the title
@schneiderfelipe Have you noticed that the seminar no longer appears on the web page when we close the issue?
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:
Date: 2022-05-02
Slides: A Brief Introduction to Single Supermolecule Electronics.pdf
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
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..
Date: 2022-03-24
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
I add a closing tag where it shouldn't. It can be seen as we expand the details in a seminar.
Solving this requires supporting standalone tags in
seminars/scripts/update-seminars.py
Lines 30 to 44 in b30b2e2
Prévia do Trabalho de Conclusão de Curso do Curso de Graduação em Química do Centro de Ciências Físicas e Matemáticas da Universidade Federal de Santa Catarina para a obtenção do título de bacharel(a) em Química, apresentado por Letícia M. Pequeno Madureira.
Full text: Leticia Madureira & Giovanni Caramori, TCC I.
Date: 2022-03-14
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
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.
Date: 2022-03-28
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
We'll talk a bit about transition state searches and the usage of overreact for exploring reaction space.
Date: 2022-05-09
All the data from the talk is available at https://github.com/schneiderfelipe/overreact-workshop!
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
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..
Date: 2022-04-11
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
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:
Date: 2022-04-25
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
It would be cool to see who's going to present.
We can just show a profile picture if available.
We could also indicate a path to an image, but checking for a profile pic is simpler for the moment.
A short description goes here if you'd like. References, links to slides, or software are most welcome!
Date: 2022-04-04
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
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:
What is source code management
An introduction to the internals of git
Date: 2022-06-24
Things to do and check:
[SEMINAR]
part of the title.The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.
Some ideas to implement here:
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.