One Billion Faces: #ShortStories by Mario Barbatti

PhD position in Marseille, France, under the supervision of @jotoldo and me. #CompChem of exciton transport. More info:

#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

Analysis of nonadiabatic molecular dynamics is challenging due to its high dimensionality and complexity. We address this by introducing ULaMDyn, an open-source Python package that automates the unsupervised analysis of large dynamics datasets. #compchem

#VISTATalks on #CompChem Wed 29 Jan, 10:00 EST / 16:00 Paris / 23:00 Beijing * Lea-Maria Ibele, Aix Marseille: Progressing nonadiabatic MD: Development and community-driven benchmarks * Alessandro Loreti, Bologna: Overlap Tool for Spectroscopy Simulation

RT @MarioBarbatti: Do you want to try @bluesky but don't know how to start? Here is a starter pack with dozens of #CompChem colleagues.…

#VISTAtalks on #COmpChem 15/Jan, 10:00 EST/ 16:00 Paris / 23:00 Beijing * A Piryatinski, Los Alamos: Hybrid Semicond-Plasmonic Nanostruct for Multi-Photon Generat * S Upadhyayula, Weizmann Inst Sci: corrections to semiclassical transmission probabilities

Can we run MCTDH, AIMS, and FSSH nonadiabatic molecular dynamics on a long timescale? How much do they cost? #compchem led by @SaikatM1986 in collaboration with @insilphotochem

Even @thenewyorker joined the current trend of proud illiteracy.

Excited state hydrogen transfer in DPP dimers quenches the fluorescence of these important chromophores. #compchem

RT @MarioBarbatti: The El-Sayed rule can only be valid if two conditions are satisfied:

#VISTAtalks on #CompChem Wed 11 Dec 10:00 EST/ 16:00 Paris / 23:00 Beijing * Christine Aikens, Kansas State Univ: TDDFT Studies of Electron Dynamics in Plasmonic Systems * Victor Suarez, Georgia Inst Tech: Intermolecular Coulombic Decay in Water Dimers

Boosting molecular dynamics simulations in #CompChem: Socket-based communication slashes computation times tenfold, enhancing efficiency for molecular dynamics, especially with fast #MachineLearning potentials.

🚨 Our latest study on the dynamics of pyrene excimer is now published in PCCP! #MachineLearning & TDDFT show how molecular reorganization dominates pyrene excimer fluorescence. #CompChem #Photophysics

Do you want to try @bluesky but don't know how to start? Here is a starter pack with dozens of #CompChem colleagues.

(3/5) Don’t play the publisher’s game of “this paper is top x% of the field.” You likely don’t have enough info to judge and will let prejudice act. Consider yourself a gatekeeper, avoiding intruders crashing into the party. You shouldn’t care whether the invitees are handsome.

#VISTATalks on #CompChem 13 Nov, 10:00 EST / 16:00 Paris / 23:00 Beijing * Chaoyuan Zhu, Natl Yang Ming Chiao Tung Univ: Global switching trajectory surface hopping * Mohammad Shakiba, Univ Buffalo: Nonad MD with machine-learned Kohn-Sham mapping

A simple approach to rotationally invariant #machine_learning of a vector quantity in #compchem

I just learned that my essay on @aeonmag about the nature of molecules has hit over 100.000 views!

#VISTAtalks on #CompChem 30 Oct, 10:00 EDT / 15:00 Paris / 22:00 Beijing * Damian Sherlis, Univ Buenos Aires: Light emission in real-time molecular simulations * Songhao Bao, Univ Waterloo: Quantum dyn of vibronic coupled systems with VEC approach