We highlight work by Martin Head-Gordon Group, Pedro Salvador, and colleagues on a new iterative method for assigning oxidation states using oxidation state localized orbitals (rdcu.be/cFsdG). nature.com/articles/s4358…

10 thoughts on predicting future trends.

A. Aldossary, M. Gimferrer, Y. Mao, H. Hao, A. K. Das, P. Salvador, T. Head-Gordon, and M. Head-Gordon. Energy decomposition analysis analyzes intermolecular interactions— can forces be studied the same way? Preprint from Martin Head-Gordon Group and Teresa Head-Gordon Lab: bit.ly/3Bqg5aW #compchem

Either create wealth or a passive income, or become a monk, or do what you love more than money. What remains is taming the mind and the body, seeking truth, creating love and art. The world has nothing to offer you. And you are free.

What do M&Ms and our newest paper have in common? They're both FDA approved! Check out this new work on force decomposition analysis (FDA) from Abdulrahman Dossary Martí Gimferrer Yuezhi Mao Pedro Salvador and Teresa Head-Gordon Lab (and some twitterless collaborators!)

Another paper from grad school finally out! Thanks to all the collaborators for helping pushing it out! Martí Gimferrer Yuezhi Mao Pedro Salvador Teresa Head-Gordon Lab and of course my PhD advisor Martin Head-Gordon Group!

This is a letter Feynman wrote to a former student who wrote congratulating him for the Nobel. I’ve posted it before but I really find it worth it to read especially as a student or early stage research person.

Force decomposition analysis (FDA), developed by Abdulrahman Dossary, Yuezhi Mao, and Martí Gimferrer (Martin Head-Gordon Group), decomposes molecular forces into physically-meaningful terms. Read the paper: bit.ly/3JYCjoD FDA is now available in Q-Chem 6.1— request a demo to try it yourself!

Interested in chemical bonding? Check out this Chemistry World collection featuring an opinion piece on my recent work with Martin Head-Gordon Group about the importance of orbital nodes (doi.org/10.26434/chemr…)

Delighted to share that our work on nodes, kinetic energy and chemical bonding is out now in J. Am. Chem. Soc.! doi.org/10.1021/jacs.3… Martin Head-Gordon Group #compchem UC Berkeley College of Chemistry Berkeley Lab

Congrats Anthony! Well-deserved for all your hard work. Glad that I got to work with you during our time in the Martin Head-Gordon Group!!

Great job Alisatir!

🚀🚀 New Publication Alert! bit.ly/3R1WAgm Discover how AI and ML are revolutionizing computational chemistry by enhancing scalability, speed, and accuracy in predicting chemical properties and solving the Schrödinger equation. This review highlights key advancements,

Congratulations Adam Rettig!

No risk, no reward. Corollary: A watched pot never boils. Keep asking researchers for milestones, and you'll never get breakthroughs.

***We are hiring!*** My group is looking for a postdoc with comp chem experience to join us at UT Dallas Chemistry from August '24. You can find out more about the position and submit your application here: jobs.utdallas.edu/postings/26587 Please share! #compchem

Congratulations to Kevin Carter-Fenk on receiving the 2024 Nick Besley Award! Don't miss their upcoming webinar (July 3), where they will discuss their work with EA-TDDFT methods for X-ray spectroscopy. For more details, and to register, click here: zoom.us/webinar/regist…