Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
4K subscribers
48 photos
100 videos
177 files
1.6K links
A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Keep on-topic. Be respectful always.
Download Telegram
A new PLUMED version was just released!
PLUMED is an open-source, community-developed library that provides a wide range of different methods, which include:
* enhanced-sampling algorithms
* free-energy methods
* tools to analyze the vast amounts of data produced by molecular dynamics (MD) simulations.

https://www.plumed.org/download
Supramolecular Chemistry 2nd Ed.pdf
23.2 MB
Supramolecular Chemistry, 2nd Edition Jonathan W. Steed, Jerry L. Atwood
Forwarded from Raymond Tao
Hello @HenriqueCSJ, we recently released our LModeA-nano code on GitHub (https://github.com/smutao/LModeA-nano). This program can calculate the chemical bond strength in solids, surfaces and molecules via our local vibrational mode theory. The paper introducing this code is published recently (https://pubs.acs.org/doi/10.1021/acs.jctc.1c01269). Detailed documentation can be found at https://lmodea-nano.readthedocs.io/.

Is it possible to put this information to your channel? Thanks a lot!
👍4🤩1
Forwarded from Raymond Tao
acs.jctc.1c01269.pdf
2.7 MB
JCTC paper introducing LModeA-nano
👍3
The Pople Basis Sets (3-21G, 6-311G etc) are one of the best basis sets available and indicated for most cases
Anonymous Quiz
53%
True
47%
False
👍2