🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

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

#VISTAtalks on #compchem Wed 6 Dec 10:00 EST / 16:00 Paris / 23:00 Beijing * Nanna Holmgaard List, KTH Royal Inst Tech: Chemical and environment control of GFP * Thomas Fay, U Berkeley: Coupled electron-energy transfer dyn in light-harvesting complexes quantum-dynamics-hub.github.io/VISTA/

Postdoc job posting is live! Consider joining my group at University of Memphis if yr interested in cheminformatics analysis of MD simulations, QM-cluster models of enzymes, or quantitative protein-ligand interaction energy calculations workforum.memphis.edu/postings/38891

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.

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…

Check out our recent Communications Chemistry work by Nanna H. List and Chey Jones, Ph.D. on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬

We are pleased to announce a FREE workshop on #compchem and light-matter interactions with MolSSI and our DOE Office of Science CCS team from June 3-7! No programming experience needed! For more information and to apply, please visit pages.charlotte.edu/molssi-mapol-w…

Please RT! We are looking to hire a #PhD student (four years, fully funded) at KTH Royal Institute of Technology to work on theory/simulations for light-induced molecular processes. For more information and apply by March 15 at kth.se/lediga-jobb/69…

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

Our final talk at #virapid2024 is held by Elisa Pieri with her talk about nonadiabatic nanoreactors

Reminder that our April 1 application deadline is just around the corner! We hope to see you in Charlotte this summer!

I usually don't post much here, but I felt like this needed to be said: a huge THANK YOU to my lab members Noureen Abdelrahman Kaiyi Tong Gregory Curtin and Eleftherios Mainas, for their help in these visitation weekends here at UNC-Chapel Hill Chemistry!! Couldn't do it without you!!

A couple weeks go, we had our first Elisa Pieri lab dinner. Hot Pot was so delicious, and it was a fun bonding time! #uncchemistry UNC-Chapel Hill Chemistry

New preprint! A synergistic combination of machine learning of collective variables with transition path sampling, with visiting PhD student Jintu Zhang arxiv.org/abs/2404.02597 #compchem #machinelearning #enhancedsampling (1/3)

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.

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…

Martínez Group Elisa Pieri Nancy Zhu So excited this paper is out! We are very proud to share our work

We are hiring two assistant professors at UNC-CH Chemistry UNC-Chapel Hill Chemistry ! We're looking for someone in Biological Chemistry (unc.peopleadmin.com/postings/289287) and someone in Physical Chemistry (unc.peopleadmin.com/postings/289283)! Come join me as a colleague in Chapel Hill!

Oligomerization of fluorescent proteins limits their use in imaging. Simulations reveal key residues that stabilize the Sandercyanin tetramer, offering targets for monomerization. #fluorescentproteins @UNCchemistry Elisa Pieri Eleftherios Mainas Shaena Riddles pubs.acs.org/doi/full/10.10…