LIVE - Starting in 20 min:
https://www.youtube.com/watch?v=u1E2OzH3L4k

* Prof. Chao Zhang - Modelling Electrolyte Materials with Atomistic Machine Learning
* Prof. Caetano R. Miranda - Materials by design towards a sustainable world: coupling multiscale simulations, virtual reality and machine learning

LIVE Now!
https://youtu.be/blu2x8c6VjI

Starting soon:
Invited Speaker: Prof. Michael Shirts
Title: Using mixture distributions and maximum likelihood to calculate thermodynamic properties from simulations

LIVE! Starting in 30 min: https://www.youtube.com/watch?v=bEb9PSuJQLU

ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF) - Hydrolysis of alkyl halides: the influence of water solvation models on the SNX mechanism

ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF) - Gold nanoparticles immunoassay for the fast detection of SARS-CoV-2 spike protein by Dynamic Light Scattering

ORAL LECTURE 6 - Isabela Alves de Albuquerque Bessa (UFF) - Mesoporous silica/hydroxyapatite nanocomposites: a biocompatible material for cancer treatment

Invited Speaker: Prof. Andrew S. Paluch
Title: Predicting the Distribution of Drug-like Solutes Between Octanol and Water

Quantum double-slit experiment done with molecules for the first time | Research | Chemistry World
https://www.chemistryworld.com/news/quantum-double-slit-experiment-done-with-molecules-for-the-first-time/4014819.article

Newly improved quantum algorithm performs full configuration interaction calculations without controlled time evolutions
https://phys.org/news/2021-11-newly-quantum-algorithm-full-configuration.html

How about running MD simulations using the computational power of Google Colab for free?
Yes, it is possible: https://pablo-arantes.github.io/making-it-rain/

Online journal club about the paper "Making it Rain: Cloud-Based Molecular Simulations for Everyone" from Pablo Arantes (https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00998) via zoom next Wednesday 1 Dec 22:30 (Spain time), where Pablo Arantes will ask questions from interested readers. If you want to join go to BIO-HPC discord server: https://discord.gg/fZyNYTsT7k, #journalclub

MolCalc - The Molecule Calculator
The molecule calculator is a small web-based interface for doing small-scale quantum chemistry calculation with the intent of giving chemical intuition to students, from high-school to university. Hosted at http://molcalc.org

A unique quantum-mechanical interaction between electrons and topological defects in layered materials
https://phys.org/news/2021-11-unique-quantum-mechanical-interaction-electrons-topological.html

Molecule’s electronic structure is simulated on a quantum computer – Physics World
https://physicsworld.com/a/molecules-electronic-structure-is-simulated-on-a-quantum-computer/

Physics-informed deep learning to assess carbon dioxide storage sites
https://phys.org/news/2021-12-physics-informed-deep-carbon-dioxide-storage.html

MOPAC2016 is now open access
So you don't have to request a license anymore: just download and use.
http://openmopac.net/Download_MOPAC_Executable_Step2.html

MOLECULAR ORBITALS OF TRANSITION METAL COMPLEXES
Yves Jean, Colin Marsden

Severe bug in ORCA 5.0.1
All users are advised to update to 5.0.2 and check previous results using ORCA 5.0.1

This ORCA release is especially relevant as it fixes a race-condition in a combination of shared matrices and parallel linear algebra, leading to unreliable results and undefined run-time behaviour the more cores have been used.
Due to this bug, all users are thoroughly encouraged to upgrade their ORCA version to 5.0.2 immediately!

UCSF ChimeraX version 1.3 has been released!

ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:

https://www.rbvi.ucsf.edu/chimerax/download.html

Updates since version 1.2 (May 2021) include:

- AlphaFold tool and command to get AI-predicted protein structures
- Selection Inspector to inspect/change attributes of atoms, bonds, etc.
- Scale Bar tool and command
- new BLAST Protein GUI with easier controls for showing hit info such as
source species, crystallographic resolution, ligands in structure
- Altloc Explorer tool and command to switch among alternate locations
- model loops and missing segments with Modeller
- combine or copy models
- change bond lengths
- apply command files iteratively to multiple input files
- list multiple map-fitting solutions from global search

Quantum Mechanics and Machine Learning Used To Accurately Predict Chemical Reactions at High Temperatures
https://scitechdaily.com/quantum-mechanics-and-machine-learning-used-to-accurately-predict-chemical-reactions-at-high-temperatures/

Dear participants - here are the ZOOM links for the 7th ORCA user meeting:

Day 1 - 15th of December :

Dec 15, 2021 02:00 PM Amsterdam, Berlin, Rome, Stockholm, Vienna

Please click the link below to join the webinar:
https://us02web.zoom.us/j/84620722628?p ... JOYzgzZz09
Passcode: 662124

Or One tap mobile :
US: +16699006833,,84620722628#,,,,*662124# or +19294362866,,84620722628#,,,,*662124#
Or Telephone:
Dial(for higher quality, dial a number based on your current location):
US: +1 669 900 6833 or +1 929 436 2866 or +1 253 215 8782 or +1 301 715 8592 or +1 312 626 6799 or +1 346 248 7799
Webinar ID: 846 2072 2628
Passcode: 662124
International numbers available: https://us02web.zoom.us/u/kpRBMqTXA