Reaction rates beyond transition state theory? The new platform Overreact (http://github.com/geem-lab/overreact) from the group of @CaramoriFinoto can use ORCA for the QM part and include tunneling, concentration and the whole microkinetics into the models. #compchem

https://onlinelibrary.wiley.com/doi/10.1002/jcc.26861

Watch "Schrodinger Equation and the Wave Function (Full Course)" on YouTube
https://youtu.be/WcNiA06WNvI

Watch "Mathematical Foundations of Quantum Mechanics - Ch. 3: Why do we need a Hilbert Space? (TEASER#2)" on YouTube
https://youtu.be/_nL4SznGPgU

By Stephan Grimme and co-workers:
Best Practice DFT Protocols for Basic Molecular Computational Chemistry

Nowadays, many chemical investigations can be supported theoretically by routine molecular structure calculations, conformer ensembles, reaction energies, barrier heights, and predicted spectroscopic properties. Such standard computational chemistry applications are most often conducted with density functional theory (DFT) and atom-centered atomic orbital basis sets implemented in many standard quantum chemistry software packages. This work aims to provide general guidance on the various technical and methodological aspects of DFT calculations for molecular systems, and how to achieve an optimal balance between accuracy, robustness, and computational efficiency through multi-level approaches. The main points discussed are the density functional, the atomic orbital basis sets, and the computational protocol to describe and predict experimental behavior properly. This is done in three main parts: Firstly, in the form of a step-by-step decision tree to guide the overall computational approach depending on the problem; secondly, using a recommendation matrix that addresses the most critical aspects regarding the functional and basis set depending on the computational task at hand (structure optimization, reaction energy calculations, etc.); and thirdly, by applying all steps to some representative examples to illustrate the recommended protocols and effect of methodological choices.

https://chemrxiv.org/engage/chemrxiv/article-details/625eb9c9742e9f89b7639c5b

Team demonstrates rare form of electricity in ultra-thin material
https://phys.org/news/2022-04-team-rare-electricity-ultra-thin-material.html

Molecular Cage Reveals Near-Atomic Level Details of Cancer Proteins
https://scitechdaily.com/molecular-cage-reveals-near-atomic-level-details-of-cancer-proteins/

Electron Motion Tracked in a Quantum State of Matter Using X-Ray Pulses Less Than a Millionth of a Billionth of a Second Long
https://scitechdaily.com/electron-motion-tracked-in-a-quantum-state-of-matter-using-x-ray-pulses-less-than-a-millionth-of-a-billionth-of-a-second-long/

Mechanism 'splits' electron spins in magnetic material
https://phys.org/news/2022-05-mechanism-electron-magnetic-material.html

PhD and Postdoc positions available at the Max Planck Institute
[1] Simulations of organic semiconductors:
https://www.mpip-mainz.mpg.de/759544/2022_05_Andrienko_MERCK

[2] Simulations of perovskite solar cells:
https://www.mpip-mainz.mpg.de/759523/2022_05_Andrienko_KAUST

Live Webinar: COVID Moonshot - Collaborative Antiviral Discovery

COVID Moonshot - A Collaborative Approach to Antiviral Discovery
Thursday, June 9 at 9:00 am PT, 12:00 pm ET and 17:00 BST

In the early days of the COVID-19 pandemic, a group of scientists hailing from academic and industrial organizations around the world came together with the ambitious goal of discovering an antiviral against the virus. Two years later, the COVID Moonshot consortium has identified multiple compounds to be entered into preclinical trial.

Join this webinar to hear behind-the-scene stories of COVID Moonshot and learn how this non-profit, open-science project was able to achieve significant results with limited resources.

Speakers: Monalisa Chatterji, PhD (Sekkei Bio Pvt. Ltd.), Ed Griffen, PhD
(MedChemica Ltd.) and Annette von Delft, MD, PhD (University of Oxford)

https://info.collaborativedrug.com/2022-q2-scientific-webinar

“Visualizing the Proton” – Physicists’ Innovative Animation Depicts the Subatomic World in a New Way
https://scitechdaily.com/visualizing-the-proton-physicists-innovative-animation-depicts-the-subatomic-world-in-a-new-way/

Crystal study may resolve DNA mystery
https://phys.org/news/2022-05-crystal-dna-mystery.html

Energy researchers invent chameleon metal that acts like many others
https://phys.org/news/2022-05-energy-chameleon-metal.html

As much pressure as Uranus' core: The first materials synthesis research and study in the terapascal range
https://phys.org/news/2022-05-pressure-uranus-core-materials-synthesis.html

Psi4 is an open-source first-class computational chemistry package that is built with Python bindings. The great part is that it can even work from the Jupyter Notebook. Here is a way for you to run Psi4 using the free Google Colab (yes, that gives you a lot of computational power for free!):

https://colab.research.google.com/drive/1Z5DWnToMWiKIM9k8fi3ux-GtrWYlQ5nw?usp=sharing