Join me online on 25 June at 15:00 CEST for the “100 Years of the Schrödinger Equation” webinar series. My talk: “The Born–Oppenheimer Rules to Play the Molecular Game” Free event; registration required: thertlab.org/100-years-of... #CompChem 🧪

#VISTAtalks on #CompChem Wed 3 Jun, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing * Hehn, Univ Kiel: Excited states in solids * McCormack, Univ Utah: Thermal transport in nanostructures quantum-dynamics-hub.github.io/VISTA/

Newton-X 26 is out! From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with: 🔳 Surface hopping 🔳 Ehrenfest dynamics 🔳 Multiple spawning www.newtonx.org #CompChem

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches - Chem Eur J #CompChem doi.org/10.1002/chem...

We got lost in the measurement-problem literature—so we drew a map. New review in Philos Mag: #decoherence + today’s main approaches, incl. many worlds, objective collapse, hidden variables & epistemic views—plus measurement in QFT. doi.org/10.1080/1478... #QuantumFoundations 🧪

Olivucci's special issue is out. Lots of exciting papers. pubs.acs.org/page/jpcbfk/... #CompChem

I'm honored to announce that the BoostCrop team, of which we are part, has been awarded the @rsc.org 2025 Faraday Horizon Prize! 🧪

Milestones in the development of #compchem 🟢 and its algorithms 🔴 in a timeline with the key #quantum ⚫️ and #compscience 🟣 achievements for the field. A profound field reshaping is occurring due to #datascience 🟠. It’s still unclear, but future advances can emerge from #quantumcomputing 🔵.🧪

#VISTATalks on #CompChem 🧪 Wed 26 Feb, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing * Justin Talbot, Clemson Univ: Challenges & Artifacts on Excited PES * Elizabeth Stippell, Univ Southern California: Enhancing Interlayer Charge Transport of 2D Perovskites quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem 🧪 12 Feb, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing * Norah Hoffmann, New York Univ: Exploring the Complexity of Polaritonics * Yeonsig Nam, Argonne Nat Lab: Monitoring Conical Intersection Dynamics quantum-dynamics-hub.github.io/VISTA/

In a fire, is it safe to use squared CO? 🤔🧪

In 1969, Pechukas showed that the Newtonian force acting on classical particles due to #quantum DoF in a nonadiabatic system depends on the wavefunction propagated from the past (t0) and back from the future (t1). I never knew what to do out of that, but it is philosophically intriguing. 🧪

hbar = c = 2pi = i = 1 🧪

The FORmula TRANslating system is aging well. Happy 70th birthday, Fortran! 🧪

I’m fortunate to work in a pet-friendly environment. Marie has been coming to the office with me for eight years since she was a puppy. Dogs at the workplace reduce stress, increase social interactions, and improve task performance. 🧪 doi.org/10.3390/ijer...

If you use Monte Carlo, you use the Metropolis algorithm. Have you ever noticed that the original 1953 paper was a family work? Besides Nicholas Metropolis, it's also authored by Marshall and his wife Arianna Rosenbluth and by Augusta and her husband Edward (H-Bomb) Teller. 🧪

You're already there!

I received an advertisement for a home star projector. What do you think about the quality of this product? 🧪😅

#VISTATalks on #CompChem 🧪 Wed 2 Oct, 10:00 EDT / 16:00 Paris / 22:00 Beijing * Yu Zhang, Los Alamos National Lab. Light-Matter Hybridization and Entanglement * Martin van Horn, KTH Royal Inst Tech. Electronic Spin on Geometric Phase in Molecules quantum-dynamics-hub.github.io/VISTA

These are the milestones of the #quantum chemistry research field, including the developments that are changing our working ways and those that will likely transform it in the future.

#VISTAtalks on #CompChem Wed 1 May 10:00 EDT / 16:00 Paris / 23:00 Beijing * Jochen Autschbach, U Buffalo: NMR Spin Relaxation Calculations * Annina Lieberherr, U Oxford: Vibrational strong coupling in liquid water from cavity molecular dyn quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem Wed 17 April 2024 10:00 EDT | 16:00 Paris | 23:00 Beijing * Tammie Gibson, Los Alamos: NEXMD for Photolytic Decomposition of Explosives * Danillo Valverde, U Mons: Photophysics of 6-Selenoguanine in Water quantum-dynamics-hub.github.io/VISTA/