Martínez Group
@mtzlab
Theoretical chemistry group at @Stanford, designing molecular systems from first principles. #theochem #compchem #terachem
Led by @toddjmartinez
ID: 1308544754825613312
http://mtzweb.stanford.edu 22-09-2020 23:12:42
82 Tweet
1,1K Followers
396 Following
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 our new paper in Nature Communications by Chey Jones, Ph.D. and Alice Walker on GFP engineering in collaboration with Boxer Lab Stanford Chemistry
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.
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 @ladderchem !!!
Ozone X-Ray absorption spectrum using orbital optimized DFT. Check out out latest work in JCIM & JCTC Journals led by Diptarka Hait !
Check out our recent Communications Chemistry work by Nanna H. List and Chey Jones, Ph.D. on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬
Congrats to Alice Walker Alice Walker on receiving the NSF CAREER Award!!!
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 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…
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…
Martínez lab at #ACTC2024!! We are joined by our beloved alumna Prof. Pieri! Elisa Pieri #TheMartinizLab
Our contribution to the cyclobutanone photochemistry prediction challenge has been published The Journal of Chemical Physics. 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/10.1063/5.0203…
Check out our new publication by our alumni Elisa Pieri Alice Walker and talented graduate student Mingning Zhu Nancy Zhu ! Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins | Journal of the American Chemical Society pubs.acs.org/doi/10.1021/ja…
Check out our new collaborative study The Journal of Physical Chemistry A on probing coherent vibrational dynamics of CBr₄ with XUV spectroscopy of Br 3d electrons. Experiments by the Leone group College of Chemistry and theory by our postdoc Diptarka Hait doi.org/10.1021/acs.jp…
Excited to share Martínez Group '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
