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🚨 New preprint on ChemRxiv 🚨 👉 doi.org/10.26434/chemr… We're thrilled to unveil the final version of MBX v1.2! This release brings advanced optimizations to our #datadriven #manybody molecular dynamics platform, delivering CCSD(T)-level accuracy ⚡️ for #compchem simulations

🎉 Kicking off 2025 with a bang! 🎉 Our first paper of the year is now published in J. Am. Chem. Soc.! ✨ 👉 pubs.acs.org/doi/10.1021/ja… Combining our MB-pol #datadriven #manybody potential with the Te-PIGS #machinelearning model of nuclear quantum effects, we shed light on how the

#compchem Good read: Good Practices in Database Generation for Benchmarking Density Functional Theory doi.org/10.1002/wcms.1…

✅ Do you have a PhD in #compchem or #physics? ✅ Is electronic structure your obsession? ✅ Do you love to code? ➡️ You should join us for a #postdoc! jobs.rutgers.edu/postings/242629

Great collab with TCPUniLu on large complexes, representing common intermolecular interactions on protein-ligand surfaces, showing: -agreement of advanced #compchem, DFT+MBD, QMC & LNO-CCSD(T) for energetics - more involved nature of polarizabilities and van der Waals forces

giant congrats to Richa + team!!! 🔥

huge accomplishment & example of how computer simulation, keeping the physics close, can provide a clear path for experiment in solving long-standing fundamental questions 👏🥳

I am so so happy for you, Saswata!!🔥🥳

I am happy to share the latest work I did with Heng, Elias and Stefan Vučković! We derive an exact formulation for the wavefunction-based correlation energy densities using the Møller-Plesset Adiabatic Connection: doi.org/10.26434/chemr…. Please check it out!!!

I am delighted to share that we are now accepting applications for QDMS this year!! Deadline to apply is APRIL 15 📅 Paesani Lab , Michele Pavanello , Oliviero Andreussi, and more! More details soon, & please feel free to ask questions. See you in San Diego! San Diego Supercomputer Center UC San Diego School of Physical Sciences U.S. National Science Foundation

That’s a wrap for our group at #APSSummit25! 🎉 🎤 #PhD student Etienne closed out our contributions with an insightful talk on the Møller-Plesset adiabatic connection and its role in accurately describing noncovalent interactions across diverse molecular systems!😎 Until next

🚨 After an exciting week at #APSSummit25, our group is now at #ACS2025! Swing by the PHYS poster session this evening to chat with us and have some fun 🎉 UC San Diego UC San Diego School of Physical Sciences UCSD Chem Biochem Halıcıoğlu Data Science Institute San Diego Supercomputer Center

A new non-empirical double hybrid density functional which performs well for general thermochemistry, kinetics and non-covalent tasks while remaining stable for bond dissociations. Please share your thoughts! arxiv.org/abs/2503.22661

The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N

How do you properly account for cavity feedback in nonlinear spectroscopy of polaritons while maintaining the Mukamelian framework of double-sided Feynman diagrams? Great work by Michael Reitz and Arghadip Koner out in PRL today: journals.aps.org/prl/abstract/1…

Officially a Ph.D.! I am grateful to my advisor, mentors, collaborators, & my family for their support. Especially today, I want to say that I’m a proud 1st gen graduate & Mexican American. Good, hard working folks come from all backgrounds & I will strive to do my best always!

(1/n) Excited to share my work with Martin Head-Gordon Group & W. H. Green group @ MIT “Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics” published in PCCP! pubs.rsc.org/en/content/art…

Very excited and proud of this incredible team effort #compchem