The GA Energy Group was honored to host faculty members from San Diego State University last week. During the visit, SDSU and GA had great conversations around opportunities to increase collaboration to further workforce development in #STEM for the next generation of scientists and engineers.

***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…

Sulfonate Group Improves the Solubility and Electrocatalytic Performance of Ru-Based bda- and pda-Type Water Oxidation Catalysts under Neutral Conditions (Douglas B. Grotjahn and co-workers) onlinelibrary.wiley.com/doi/10.1002/ej…

We are very excited to share that our department is searching for a new organic chemistry professor! Candidates with a research emphasis on catalysis, new reaction development, and/or synthetic methodology preferred. More details at buff.ly/4dzJiRD

Our preprint on C-D vibrational stark probes for NAD(P)H cofactors now available on Chemrxiv ! Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors | ChemRxiv - go.shr.lc/4cNb1gq Yuezhi Mao

In this recent paper, authors use Q-Chem's DFT and TD-DFT to identify the most likely configurations of biologically relevant iron-chelating complexes, including ferric aerobactin and petrobactin, as well as their ferric photoproducts. doi.org/10.1007/s10534…

Join us Dec 16—19th for the 2024 Q-Chem Developer Workshop! This year the workshop will be happening virtually, so whether you're a seasoned developer or a newcomer to our community, grab your favorite hot beverage and settle in to learn! Register here: q-chem.com/workshops_regi…

The Department of #Chemistry and #Biochemistry at #SDSU is currently accepting applications for Fall 2025 for our #PhD, #MS, and #MA programs. Please tell interested students, repost & spread the word! tinyurl.com/vwxtvbxv

In this recent work from the Head-Gordon group (UC Berkeley), Q-Chem developers implement a hessian-free uncoupled FERF (uFERF), a novel approach for accurately modeling polarization in ALMO-EDA calculations— and it's 5-10 times faster to evaluate! doi.org/10.1016/j.cple…

Our group is looking for a PostDoc with a strong background in asymmetric organic synthesis. Come and join us at San Diego, it's beautiful and warm here.

Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C–H Bond in Solvation Environments | Journal of the American Chemical Society Stanford University Stanford Chemistry pubs.acs.org/doi/10.1021/ja…

Thanks for highlighting our recent collaboration with the Shao group at University of Oklahoma

Can #compchem help us understand solvation effects on spectra? Researchers at Stanford used Q-Chem's adiabatic ALMO-EDA to study the large redshifts in solvated alkyne's terminal C-H stretching frequency observed in experimental IR spectra. doi.org/10.1021/jacs.4…

I am sharing this preprint from my group. Inspired by all the great recent skeletal editing work, we developed an atropisomer selective strategy to take Indoles to quinolines. chemrxiv.org/engage/chemr...

I'm happy to share that former SDSU Chem-Biochem undergrad David Roberts' senior project from my lab now appears as a publication in PCCP doi.org/10.1039/D5CP01…

In this recent paper, Q-Chem's EDA is used to study hydridic hydrogen bonding, allowing researchers to gain useful physical insights into the nature of the bonding and the causes of observed spectral shifts. doi.org/10.1039/D5CP01… Request a free trial: q-chem.com/try/

Only one week until our Q-Chem User Workshop, happening in Pittsburgh, PA! Don't miss talks from the Q-Chem team, including an introduction to our free visualizer IQmol, DFT and spectroscopy modeling, and new features in Q-Chem 6.3. Register here: q-chem.com/news/2025-pitt…