Martínez Group

Theoretical chemistry group at @Stanford, designing molecular systems from first principles. #theochem #compchem #terachem

Led by @toddjmartinez

[Diptarka Hait @fullCIalchemist]

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.

[Diptarka Hait @fullCIalchemist]

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

https://t.co/KC30Or3rXK

[Martínez Group @mtzlab]

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
https://t.co/muSAFG8gFg

[Rui (Ray) Xu @DrRuiXu]

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: https://t.co/n77UGWVR2h. Please kindly RT 👍
#USC #PhDposition #Postdocs

[Martínez Group @mtzlab]

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 https://t.co/JkNhRYp9Bp

[Martínez Group @mtzlab]

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.
https://t.co/rAkYAK9puf

[Martínez Group @mtzlab]

Martínez lab at #ACTC2024!! We are joined by our beloved alumna Prof. Pieri! @EliPieri90
#TheMartinizLab

[Martínez Group @mtzlab]

Todd is giving a talk on excited state dynamics! #ACTC2024

[Martínez Group @mtzlab]

Congratulations to our postdoc @DrRuiXu joining the faculty at @USC next January!!! 🥂🎉🎆

[Rui (Ray) Xu @DrRuiXu]

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.

[Martínez Group @mtzlab]

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 https://t.co/nlegWPzBEt

[Martínez Group @mtzlab]

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

[MolSSI @MolSSI_NSF]

🎉 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! 👏😀

[Martínez Group @mtzlab]

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. https://t.co/IJE7OuGHdY

[Martínez Group @mtzlab]

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.
https://t.co/Sm3CQIOQKe

[Martínez Group @mtzlab]

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.
https://t.co/oT452oOeQ5

[Martínez Group @mtzlab]

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

[waynestatechem @waynestatechem]

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

[Martínez Group @mtzlab]

Check out our recent @CommsChem work by @ListNanna and @CheyMJones on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬

[Chey Jones, Ph.D. @CheyMJones]

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
https://t.co/HYP9Jcub9w

[Martínez Group @mtzlab]

Ozone X-Ray absorption spectrum using orbital optimized DFT. Check out out latest work in @JCIM_JCTC led by @fullCIalchemist !

[Diptarka Hait @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
https://t.co/MPO4YZZ8jr

[Martínez Group @mtzlab]

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 !!!

[Martínez Group @mtzlab]

Our paper on the nonadiabatic dynamics of polaritons are now available in @JPhysChem, https://t.co/jJGZJZrdIa. Led by @bhaskar_98, we applied ab initio multiple spawning (AIMS) to simulate the photochemistry of salicylideneaniline coupled to a cavity photon.

[Martínez Group @mtzlab]

Check our new paper in @NatureComms by @CheyMJones and @arwalker_on_gpu on GFP engineering in collaboration with Boxer Lab @StanfordUChem

[Chey Jones, Ph.D. @CheyMJones]

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!
https://t.co/lruvtgjEer