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Last project I co-led during PhD is out: Measuring forces on core-excited potential energy surfaces from studying ground state vibrational dynamics with soft X-rays. Experiments from Leone & Neumark groups (led by my good friend Andrew). arxiv.org/abs/2405.05437…

Huge congrats to our group's undergrad Anthony Lara for winning the George C Pimentel Award for outstanding undergraduate research!

Congratulations Adam Rettig!

Congratulations Justin! All the best for your new chapter!

***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

#manybodyTSR24 Martin Head-Gordon Martin Head-Gordon Group: "Quantifying and characterizing charge transfer in intermolecular interactions". #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…

Are you interested in spin-orbit coupling in dye-sensitized solar cells? Check out our latest preprint where we employ TDDFT/TDA to analyze singlet-triplet coupling in a set of ruthenium polypyridyl dye molecules! arxiv.org/abs/2406.12234

Don't forget about our upcoming webinar, happening this Wednesday! 2024 Nick Besley Award winner Kevin Carter-Fenk will be talking about their work with predicting X-ray absorption spectra in Q-Chem with EA-TDDFT. Register today: zoom.us/webinar/regist…

MHG group had a great group Froyo run to say goodbye to our visiting student Nicola Bogo! We wish you all the best, Nicola!

Femtosec Core-Level Spectroscopy Reveals Involvement of Triplet States in Gas-Phase Fe(CO)5 Photodissociation Journal of the American Chemical Society Sandia National Labs Martin Head-Gordon Group UC Berkeley Berkeley Lab #Femtosecond #Spectroscopy #Triplet #Photodissociation pubs.acs.org/doi/10.1021/ja…

Paper published! Check out our work predicting rate coefficients of intersystem crossing in ruthenium polypyridyl dyes. Thanks to Martin Head-Gordon Group, Q-Chem, Berkeley Lab, and The Journal of Physical Chemistry pubs.acs.org/doi/10.1021/ac…

New from Diptarka Hait in collaboration with the Leone & Neumark groups Communications Physics! We measured forces along the symmetric stretch of CCl4 for core-excited states, finding excellent agreement between experiment and theory. College of Chemistry Berkeley Lab Research nature.com/articles/s4200…

Congratulations, Jiashu Liang!

(1/2) Introducing D3S (by NikolayTkachenko): our reparametrized dispersion correction model that fixes unphysical minima in D3, offering smoother PES without sacrificing accuracy. Check out the details here: pubs.acs.org/doi/10.1021/ac…

(2/2) The D4 model, though improved over D3, still exhibits artificial kinks in potential energy surfaces due to abrupt changes in C6 coefficients. We (NikolayTkachenko, Linus, and Rebecca) have also developed D4S and D4SL methods to eliminate these issues! pubs.acs.org/doi/10.1021/ac…

Hot off the press! We developed a static quantum embedding scheme to precisely treat localized fragments. Combining high-level CC for the fragment and low-level MP for the environment, our MP-CC approach shows promising results across diverse challenges. doi.org/10.1063/5.0214…

We are used to C-H bonds normally being quite strong. How then does soot form from fuel dehydrogenation? In PNASNews we computationally show that resonance stabilized radicals often have tiny (~20 kcal/mol) C-H bond energies, permitting H atom ejection in flames. #compchem

Using M(I)M(II)4Cl3(bta)6 clusters as strong H2 binding sites in MFU-4l frameworks, we found new compositions with high H2 fractional usable capacities under room temp & 5–100 bar pressure swing, with the best performing combination: Ag(I)Zn(II)4Cl3(bta)6: pubs.acs.org/doi/10.1021/ac…