geem-lab / seminars Goto Github PK

@schneiderfelipe Have you noticed that the seminar no longer appears on the web page when we close the issue?

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.

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:

• I inserted the seminar title (in the title bar above).
  • I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.

Describe the bug
Title

To Reproduce
Steps to reproduce the behavior:

1. Create a new seminar
2. Insert the seminar title before the [SEMINAR] tag
3. Wait for gh-pages to deploy
4. See error

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

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:

Git manual

What is source code management

An introduction to the internals of git

Date: 2022-06-24

Things to do and check:

• I inserted the seminar title (in the title bar above).
• I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

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:

• I inserted the seminar title (in the title bar above).
  • I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

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:

• display calendar
• link to the google calendar (maybe sending an invite.ics (?) to registered emails)

As the list grows big, it would be nice to have a more interesting organization.
A list on a yearly basis seems plausible.

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.

Slides.

Date: 2022-03-28

Things to do and check:

• I inserted the seminar title (in the title bar above).
  • I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

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:

• I inserted the seminar title (in the title bar above).
  • I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

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:

• (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.

Slides

Date: 2022-04-25

Things to do and check:

• I inserted the seminar title (in the title bar above).
• I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.

A short description goes here if you'd like. References, links to slides, or software are most welcome!

Date: 2022-04-04

I will talk about the method I use in my work.

Things to do and check:

• I inserted the seminar title (in the title bar above).
  • I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.

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:

1. 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

Date: 2022-05-02

Slides: A Brief Introduction to Single Supermolecule Electronics.pdf

Things to do and check:

• I inserted the seminar title (in the title bar above).
• I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

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

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:

• I inserted the seminar title (in the title bar above).
  • I did not remove the [SEMINAR] part of the title.
• I inserted a short description (in this text area above).
• I edited the date (in this text area above).
• I assigned the speaker (on the right sidebar).
• I ticked those checkboxes either after or while creating the issue.

The date is when the seminar will take place. If you're unsure about the seminar speaker, it's probably you.