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. 👇

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…

Very honored to receive the ACS COMP Wiley Outstanding Postdoc Award!!! Sincerely thank my postdoc advisor todd martinez for his continuous support. A big shoutout to my incredible group colleagues Martínez Group and collaborators Stanford Chemistry SLAC.

My great pleasure to speak in the PChem Seminar at Rutgers! Thanks for all the faculty and students attendance.

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…

Another article on nanoreactor reaction discovery this year! We explored phenyl radical oxidation reaction network under combustion conditions using multiple acceleration techniques in ab initio molecular dynamics.

My first paper as a postdoc in Martínez Group just came out in JCIM & JCTC Journals. 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/ac…

Please RT - we're looking to hire a #postdoc at KTH Royal Institute of Technology to work on simulation of photoactive proteins as part of an exciting new DDLS/WASP joint grant. More information in the link: kth.se/lediga-jobb/69…

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

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…

Delighted to share that I’ll be joining USC as an Assistant Professor of Aerospace and Mechanical Engineering starting in January 2025. USC Viterbi School USC Aerospace and Mechanical Engineering I’m indebted to my advisors, colleagues, and collaborators who have supported me to reach this career milestone.

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…

Thrilled to start my independent career as an Asst. Prof. Columbia Chemistry & an ARS Flatiron Institute. We'll develop new methods for modeling excited states, with an eye on practical photocatalysis. Other areas of quantum #compchem are also of interest, stay tuned for more!

I’m #hiring a #postdoc in #theoreticalchemistry NYU Shanghai to develop methods to study excited-state dynamics in complex systems. Contact me directly. #chempostdoc #compchemjobs #MachineLearning #postdocjobs #datascience More details attached & here: apply.interfolio.com/168615

Locating transition states is often a #compchem challenge. We find that geodesics (shortest length paths) on ML PES can yield excellent initial geometries for transition state optimization on DFT PES (even compared to pure DFT frozen string method/FSM!). Preprint below!

I am looking for a computational postdoc with experience in one of these areas: (1) surface science, catalysis, molecular dynamics, machine learning (2) carrier transport/dynamics; (3) defects for quantum applications Details can be found at: sites.utexas.edu/yuanyue-liu/po…