Quantum Chemistry at massive scale! Our new open source systems, BigChem and ChemCloud, parallelize calculations across hundreds of nodes (or GPUs) simultaneously while achieving linear performance gains. Give them a try in your lab today🙌 The Journal of Chemical Physics doi.org/10.1063/5.0190…

Big congrats to our postdoc Melisa Alkan Melisa Alkan !!!

Check our new paper in The Journal of Chemical Physics by our group alumni and members Roman Ellerbrock, Grace Johnson, Stefan K. Seritan, and Harry Zhang. We released QuTree, a tree tensor network package available for public use. doi.org/10.1063/5.0180…

Our new article in JCIM & JCTC Journals, led by Andreas Hillers-Bendtsen, presents a new strategy for achieving quartic computational scaling of coupled cluster ground-state energies, by using tensor hypercontraction (THC) in cluster perturbation theory.
doi.org/10.1021/acs.jc…

Check out our contribution to the prediction challenge for the photochemistry of cyclobutanone. Using EOM-CCSD & TDDFT with ab-initio multiple spawning, we estimate a few ps lifetime for the S2 state, leading to relatively slow photodissociation.
arxiv.org/abs/2402.10710

Congrats to Alice Walker Alice Walker on receiving the NSF CAREER Award!!!

Check out our recent Communications Chemistry work by Nanna H. List and Chey Jones, Ph.D. on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬

Ozone X-Ray absorption spectrum using orbital optimized DFT. Check out out latest work in JCIM & JCTC Journals led by Diptarka Hait !

Interested in mechanochemistry? Our new collaboration paper with Yan Xia and Craig Group is published in J. Am. Chem. Soc.. Great work led by Matias Horst Matias Horst !!!

Our paper on the nonadiabatic dynamics of polaritons are now available in The Journal of Physical Chemistry, doi.org/10.1021/acs.jp…. Led by Bhaskar Rana, we applied ab initio multiple spawning (AIMS) to simulate the photochemistry of salicylideneaniline coupled to a cavity photon.

Check our new paper in Nature Communications by Chey Jones, Ph.D. and Alice Walker on GFP engineering in collaboration with Boxer Lab Stanford Chemistry

Check our new preprint about red fluorescent proteins (RFP) led by Elisa Pieri. We show that the brightness in two RFP variants are dictated by their different conical intersection accessibility. Link: doi.org/10.26434/chemr…

Check out another nanoreactor article this year. Led by our graduate student Alex Chang, we developed and explored new acceleration techniques in reaction discovery.

Come and check out the intro to our theoretical chemist - Diptarka Hait Diptarka Hait !

Congratulations to Rui (Ray) Xu for winning the Wiley Outstanding Postdoc Award ACS COMP !!!

I'm recruiting! Come do a #PhD in #chemistry ( #theoreticalchem / #compchem focus)
NYU Shanghai! Info session Nov 6th 10 am China time (Nov 5th 10 pm EST). RSVP: wenjuan.com/s/JrieaeW/ #phdposition #phdstudies #phdfellowship #doctoralstudies

In this new article led by Keiran, we applied recent signal processing techniques to consistently adapt a dictionary of basis functions to solve TDSE, which opens for future on-the-fly quantum wavepacket dynamics. Link: doi.org/10.1080/002689…

Stanford Theoretical Chemistry Virtual Preview Day is Monday, October 30th!!! We especially encourage students belonging to groups historically underrepresented in STEM to apply and find out what a PhD in theoretical chemistry at Stanford looks like! sites.google.com/view/chemprevi…

Check our latest work in PRL by Nanna H. List in collaboration with SLAC scientists Thomas Wolf and Elio Champenois. The work combines UED and ab initio multiple spawning to study hydrogen dynamics in ammonia dissociation. 👇

New JCP special topic submission: Prediction challenge: Cyclobutanone photochemistry!