Transition state theory for molecules in a cavity? We provide a complementary perspective on a theory originally due to MMUSCLES. Congrats to @Pendragon_Lydda for this short and sweet AIP Publishing JCP comms paper aip.scitation.org/doi/10.1063/5.…. UC San Diego School of Physical Sciences UCSD Chem Biochem

Congratulations to Prof. Michele Pavanello (Graduate Program Director in Physics) for being awarded the Board of Trustees Award for Excellence in Research! The Award honors tenured faculty who've made distinguished research contributions to their discipline and/or society at large.

Toward the laser control of electronic decoherence aip.scitation.org/doi/10.1063/5.…

Career progression and academic life: A Q&A panel of chemistry academics from UCL will answer questions from students and early career researchers on Monday, 3:30 pm BST. Topics include grants and work-life balance, as well as best/worst parts of the job! Pic for details!

Excellent work from our senior graduate student Pratip Chakraborty investigating the photochemical pathways of cis,cis-1,3-cyclooctadiene via excited state dynamics with tajectory surface hopping.

Here's what a subsystem interaction functional based on the adiabatic connection can do... including some thoughts on development of force fields for molecules at surfaces. onlinelibrary.wiley.com/doi/abs/10.100…

We just published a new paper on JCP with Roberto Car! We use the new #EnvironmentSimilarity CV in #PLUMED to study the phase equilibrium of ice and water. All input files available in #plumednest. Raising the bar for accurate free energies of solids! aip.scitation.org/doi/full/10.10…

Next #PolaritonChemistry webinar featuring Prof. Neepa T. Maitra from Rutgers University at Newark is coming up next Wednesday!! Register here tinyurl.com/t99vkaz

Thanks Prof. Neepa's wonderful talk today! Here is the current schedule and information for next week's talk. We will keep updating!

Recuerda/Lembra/Remember: Our upcoming webinar is on next wednesday by @OrianaBreaN and you're on time to schedule! Just fill out the form forms.gle/E44nKN3LVn4N9e… to schedule this and our upcoming events. You can also watch it on youtube live at youtu.be/hB1D9GPDQ1Q!

Today we introduce Basile Curchod @insilphotochem Durham Chemistry Durham University as a member of the inaugural Early Career Advisory Board of ChemPhotoChem! Welcome!

Does velocity adjustment direction make difference for surface hopping? - Short answer: No (for a few trajectories). - Long answer: pubs.acs.org/doi/10.1021/ac… #CompChem

#VistaTalks this Wed, 12/5 •Rachel Crespo-Otero (London): Excited states in molecular crystals •Sandra Gomez (G Worth’s group, London): Quantum trajectories for DMABN 9:30 New York / 15:30 Paris / 21:30 Beijing quantum-dynamics-hub.github.io/VISTA/ #CompChem

#VistaTalks this week, Thu, Nov 11 10:00 New York / 16:00 Paris / 23:00 Beijing * Neepa Maitra (Rutgers Univ, USA): Exact Factorization * Yorick Lassmann (Durham Univ, UK; @insilphotochem's group): Ab Initio Multiple Spawning quantum-dynamics-hub.github.io/VISTA/ #CompChem

The MolSSI honors Prof. Michele Pavanello @Mikpavanello winner of the 2022 PHYS Early-Career Theory Award for "novel methods to accelerate calculations for large systems composed of weakly interacting subsystems, such as…in liquid water.” Congratulations! sasn.rutgers.edu/about-us/facul…

The 2023 Nobel Prize in Physics overlooked an outstanding researcher, Paul Corkum. In the realm of attosecond physics, we recognize the immense significance of his three-step model. Without it, attosecond physics wouldn't be what it is today. #PhysicsNobel

The non-adiabatic dynamics community has been challenged to predict the outcome of an electron diffraction experiment tinyurl.com/35fk6sbw 🧵⬇️

1⃣4⃣ Martinez lab Martínez Group reported ps lifetimes with AIMS/LRC-ωPBE and EOM-CCSD, yielding only the ring opening structure and no photodissociation products more info: x.com/mtzlab/status/… arxiv.org/abs/2402.10710

1⃣5⃣ Vindel-Zandbergen (NYU) Patricia Vindel Zandbergen and González-Vázquez (UAM) ran FSSH/CASPT2(8,8) dynamics including triplet states. They reported 60% photoproducts formed and a C3:C2 ratio of 1.2 after 800 fs. Intersystem crossing did not play a major role. arxiv.org/abs/2402.11090

Fresh news: our baby is here!!! 🎉😎 After a year of drafts & redrafts, our roadmap for molecular benchmarks in nonadiabatic dynamics is out! Huge thanks to the superstar coauthors 💜 Read & share 👉 pubs.acs.org/doi/10.1021/ac… #compchem