Theoretical chemistry group at @Stanford, designing molecular systems from first principles. #theochem #compchem #terachem Led by @toddjmartinez
Stanford University
Joined September 2020
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Martínez Group retweeted
Identifying transition states often requires hundreds/thousands of ab initio calculations. We report a more efficient route by finding the shortest path (“geodesic”) between reactant and product on a machine-learned potential energy surface, without any ab initio calculations.
Martínez Group retweeted
Excited to share @mtzlab 's venture into periodic quantum chemistry. All-electron hybrid DFT on unit cells with hundreds (or few thousands) of atoms in the timescale of hours, with quadratic scaling vs system size. GPUs+Gaussian orbitals ftw. #compchem
arxiv.org/abs/2410.22278
Check out our new collaborative study @JPhysChem A on probing coherent vibrational dynamics of CBr₄ with XUV spectroscopy of Br 3d electrons. Experiments by the Leone group @UCB_Chemistry and theory by our postdoc @fullCIalchemist
doi.org/10.1021/acs.jpca.4c0…
Martínez Group retweeted
My research group at @USC is #hiring. We have multiple PhD and postdoc positions in Spring and Fall 2025. Interested candidates can email me with CV and research interests. Check our website for details: xu-group-usc.com/. Please kindly RT 👍
#USC #PhDposition #Postdocs
Check out our new publication by our alumni @EliPieri90 @arwalker_on_gpu and talented graduate student Mingning Zhu @nancyzmn !
Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins | Journal of the American Chemical Society pubs.acs.org/doi/10.1021/jac…
Our contribution to the cyclobutanone photochemistry prediction challenge has been published @JChemPhys. Using EOM-CCSD & TDDFT with ab-initio multiple spawning, we estimate a few ps lifetime for the S2 state, leading to relatively slow photodissociation.
doi.org/10.1063/5.0203800
Martínez lab at #ACTC2024!! We are joined by our beloved alumna Prof. Pieri! @EliPieri90
#TheMartinizLab
Delighted to share that I’ll be joining @USC as an Assistant Professor of Aerospace and Mechanical Engineering starting in January 2025. @USCViterbi @uscviterbi_ame
I’m indebted to my advisors, colleagues, and collaborators who have supported me to reach this career milestone.
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🙌 @JChemPhys doi.org/10.1063/5.0190834
Big congrats to our postdoc Melisa Alkan @thecompchemist !!!
🎉 The MolSSI team extends our belated congratulations to Melisa Alkan, our former Software Fellow, on her 2023 ACS Division of Physical Chemistry Graduate Student Award in Theory! 🏆She is currently a postdoc @StanfordUChem @thecompchemist Well done! 👏😀
Check our new paper in @JChemPhys by our group alumni and members Roman Ellerbrock, @KGraceJohnson, @sseritan, and Harry Zhang. We released QuTree, a tree tensor network package available for public use. doi.org/10.1063/5.0180233
Our new article in @JCIM_JCTC, 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.jctc.3c0…
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 @arwalker_on_gpu on receiving the NSF CAREER Award!!!
It’s official! Alice Walker is receiving the @NSF CAREER Award for the proposal: Computational Design of Fluorescent Proteins with Multiscale Excited State QM/MM Methods. Congratulations @arwalker_on_gpu! #WSUchemistry #CompChem
ALT Alice Walker and text
Check out our recent @CommsChem work by @ListNanna and @CheyMJones on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬
Interested in controlling the excited-state reactivity/selectivity of chromophores via electronic tuning? Check out our (@ListNanna , @toddjmartinez) @CommsChem paper where we use QM to reveal how P-ring engineering can impact GFP photoisomerization yields
nature.com/articles/s42004-0…
Ozone X-Ray absorption spectrum using orbital optimized DFT. Check out out latest work in @JCIM_JCTC led by @fullCIalchemist !
My first paper as a postdoc in @mtzlab just came out in @JCIM_JCTC. We wondered how well standard quantum chemistry can compute the XAS of ozone (prototypical biradicaloid) and found that orbital optimized DFT (i.e. ROKS) gives excellent results. #compchem
pubs.acs.org/doi/10.1021/acs…
Interested in mechanochemistry? Our new collaboration paper with @YanXiaLab and @CraigGroup_Duke is published in @J_A_C_S. Great work led by Matias Horst @ladderchem !!!
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Our paper on the nonadiabatic dynamics of polaritons are now available in @JPhysChem, doi.org/10.1021/acs.jpca.3c0…. Led by @bhaskar_98, we applied ab initio multiple spawning (AIMS) to simulate the photochemistry of salicylideneaniline coupled to a cavity photon.
Check our new paper in @NatureComms by @CheyMJones and @arwalker_on_gpu on GFP engineering in collaboration with Boxer Lab @StanfordUChem
Hot off the press: More GFP engineering! Check out our latest article in @NatureComms to see how we (Yasmin Shamsudin , @arwalker_on_gpu , @toddjmartinez , Boxer Lab at Stanford) used QM/MM and MD simulations to engineer a more efficient split GFP!
nature.com/articles/s41467-0…