Excited to share our latest findings from Martínez Group for an accurate theoretical description of the XES of water at #ACSFall2023 tomorrow at 10:15am. Let’s connect and exchange ideas 🙌🏻 #CompChem

Happy to reconnect with my old colleagues in ACS Division of Energy & Fuels sustainable aviation fuel #SAF sessions! My talk tomorrow will highlight our recent ab initio nanoreactor work which enables first-principle cross-scale modeling for fuel combustion! #ACSFall2023

A postdoctoral researcher position is available in our group!!! Come work with us at Bristol Chemistry! This position is part of the @UPDICE project on photochemical processes in complex environments! For more info: in-silico-photochem.com/vacancies/ or DM me! Please RT! #compchem #chemjobs

Check out our new preprint where we show that the 1b1 peak splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation, led by Vinícius Cruzeiro chemrxiv.org/engage/chemrxi…

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

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.

Excited that our paper comparing pterodactylane to ladderane is out! I couldn't have asked for better people to have worked with on it doi.org/10.1021/jacs.3…

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…

Come work with us! Open #postdoc position in theoretical chemistry NYU Shanghai. Seeking candidates interested in polarizable embedding × #DeepLearning. See attachment for more details. Apply here: apply.interfolio.com/146718 #chempostdoc #compchemjobs #MachineLearning #postdocjobs

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…