Super visit of Alexandre this week with good weather for an evening with the group at Elbstrand!

Super fast review in J Phys Chem Lett @pubs.acs.org and check it out: doi.org/10.1021/acs....

Andrea killed this, also showing that the LODE long range descriptors are essential to capture a very basic scaling law of the polarizability of metallic nanoparticles with size.

And what about ML for equilibrium and non-equilibrium molecular dynamics with electric fields? A simple modification figured by Elia Stocco to allow for multi-valued dipoles leads to a general framework for molecules, solids and liquids. Cool application results!
arxiv.org/abs/2502.02413

For some machine-learning magic, check out this work with many collaborators, where we reassess (and fix) all the equivariance constraints in predicting electronic density responses, arriving at a super efficient + accurate GPR framework! arxiv.org/abs/2501.11019

Ever wondered about non-Markovian friction effects in hydrogen diffusion at metal surfaces - including nuclear quantum effects? George Trenins figured out how to do it efficiently and explained some experimental observations.
arxiv.org/abs/2412.15014

Together with Aki Shiotari, Takashi Kumagai, + collabs, we explain the essential role of vdW interactions and nuclear quantum effects on the observed "single-molecule" tip-enhanced Raman vibrational spectra of physisorbed H2 and D2 molecules. Updated version soon out. arxiv.org/abs/2411.10994

Time to advertise some recent work! In work led by Alex Neef, in the group of Ralph Ernstorfer, + many collaborators, we nailed down a neat relationship between the character of the frontier orbitals of molecular crystals and dynamical disorder that impacts charge mobility. arxiv.org/abs/2412.06030

These beautiful and highly talented people are part of the group at the moment! You will know a little bit about each one of them during the coming days.