Mario Barbatti
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mbarbatti.bsky.social
Mario Barbatti
@mbarbatti.bsky.social
1.3K followers 450 following 150 posts
Professor of theoretical chemistry / molecular physics at Aix Marseille University. Member of Institut Universitaire de France. Newton-X designer.🧪
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mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 26 Nov, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

* Guo, Zhejiang Univ: Moiré excitons in twisted 2D materials

* Dong, Oak Ridge Natl Lab: Inter/intramolecular singlet fission with GronOR NOCI

quantum-dynamics-hub.github.io/VISTA/
November 20, 2025 at 6:37 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 12 Nov, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

Sayres, Arizona State Univ: Ultrafast energy flow in molecular materials

Recio-Poo, Univ Barcelona: Excited-state dynamics in TiO2 clusters (bare & hydrated)

quantum-dynamics-hub.github.io/VISTA
November 6, 2025 at 6:32 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 29 Oct, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing

Curchod, Univ Bristol: Describing photoexcitation in nonadiabatic MD

Freixas, Univ California Irvine: X-ray circular dichroism: local chirality in molecules

quantum-dynamics-hub.github.io/VISTA/
October 23, 2025 at 5:10 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 15 Oct, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

• Gelin, Hangzhou Dianzi Univ: On-the-fly dynamics → nonlinear spectroscopy via doorway-window
• Liu, NYU Shanghai: All-atom nonadiabatic absorption in liquid

quantum-dynamics-hub.github.io/VISTA/
October 11, 2025 at 5:28 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 1 Oct, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

• Chakraborty, Syracuse Univ: Stratified stochastic tensor contraction for electronic structure
• Baranova, Rutgers Univ: When adiabatic TDDFT breaks—routes to nonperturbative dyn

quantum-dynamics-hub.github.io/VISTA/
September 25, 2025 at 2:32 PM
mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 17 Sep, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing.

• Nascimento, Univ Memphis: Quasi-relativistic DFT for NEXAFS & RIXS.
• Lahana, Inst Phys Chem, RWTH Aachen: o-Nitrophenol & the dark side of photochem.

quantum-dynamics-hub.github.io/VISTA/
September 13, 2025 at 9:06 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem
Wed 3 Sep, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

Dou, Westlake Univ: Memory-kernel coupling for spin–phonon in mol. qubits

Han, UNIST & KAIST: Trajectory-based NAMD w/ SH motif (Libra)

quantum-dynamics-hub.github.io/VISTA/
September 3, 2025 at 5:46 AM
mbarbatti.bsky.social
Olivucci's special issue is out. Lots of exciting papers.
pubs.acs.org/page/jpcbfk/...
#CompChem
August 15, 2025 at 7:02 AM
mbarbatti.bsky.social
This is Earth in a 1960 documentary by Roman Kroitor and Colin Low. It is so different from the iconic Blue Marble we all recognize today.

The movie, by the way, is in youtu.be/48gIN4hGOdI
Totally worth watching. 🧪
July 14, 2025 at 7:40 PM
mbarbatti.bsky.social
I'm honored to announce that the BoostCrop team, of which we are part, has been awarded the @rsc.org 2025 Faraday Horizon Prize! 🧪
June 26, 2025 at 2:08 PM
mbarbatti.bsky.social
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 🔵.🧪
June 1, 2025 at 5:27 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem 🧪
4 Jun (Wed), 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

* Momeni, Univ Missouri-Kansas City: Real-Time Dynamics in Bead-Fourier Path Integrals

* London, Univ Missouri-Kansas City: Centroid MD via Bead-Fourier Path-Integrals

quantum-dynamics-hub.github.io/VISTA/
May 31, 2025 at 7:03 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem 🧪
21 May (Wed), 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

Westermayr, Univ Leipzig: ML for excited states—towards transferability

Schürger, Univ Paris-Saclay: New perspective on exact factorization

quantum-dynamics-hub.github.io/VISTA/
May 21, 2025 at 5:03 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem 🧪
7 May, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

* Marcio T. do N. Varella, Univ Sao Paulo: Modeling of positrons in heterogeneous environments

* Aric Hackebill, Univ Vermont: Quantum Trajectories: Discrete or Continuous?

quantum-dynamics-hub.github.io/VISTA/
May 4, 2025 at 9:48 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem 🧪
23 Apr 2025: 10h Buffalo / 16h Paris / 22h Beijing

* Sergey I. Bokarev, TU Munich: Spect and Dyn of Molecules in Highly-excited States
* Saeed R. Koshkaki, Texas A&M Univ: Exciton-Polariton Transport in Multilayered Materials

quantum-dynamics-hub.github.io/VISTA
April 21, 2025 at 7:00 AM
mbarbatti.bsky.social
#VISTAtalks on #CompChem 🧪
Wed 9 Apr, 10:00 Buffalo /16:00 Paris / 22:00 Beijing

* Richard Lombardini, St Mary’s Univ: Interacting Quantum Trajectories and Dwell Times for Spin 1/2
* Davide Moscato, Univ Milano: Semiclassical Initial Value Representation

quantum-dynamics-hub.github.io/VISTA/
April 3, 2025 at 6:05 AM
mbarbatti.bsky.social
The goal of this project is to develop new organic photodevices. The figure shows an initial prototype. 🧪
March 26, 2025 at 4:57 PM
mbarbatti.bsky.social
‪#VISTAtalks on #Compchem 🧪
Wed 26 Mar
10:00 Buffalo / 15:00 Paris / 22:00 Beijing

💠Bing Gu, Westlake Univ: Topological Quantum Molecular Dynamics
💠Yujuan Xie, Westlake Univ: Incorporating Geometric Phase Effects by Local Diabatic Representation

quantum-dynamics-hub.github.io/VISTA
March 21, 2025 at 9:43 AM
mbarbatti.bsky.social
#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/
February 20, 2025 at 6:48 AM
mbarbatti.bsky.social
#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/
February 7, 2025 at 7:40 AM
mbarbatti.bsky.social
#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

quantum-dynamics-hub.github.io/VISTA/
January 27, 2025 at 12:19 PM
mbarbatti.bsky.social
In a fire, is it safe to use squared CO? 🤔🧪
January 11, 2025 at 5:41 AM
mbarbatti.bsky.social
#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
quantum-dynamics-hub.github.io/VISTA/
January 9, 2025 at 6:19 PM
mbarbatti.bsky.social
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. 🧪
December 8, 2024 at 6:24 AM
mbarbatti.bsky.social
#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

quantum-dynamics-hub.github.io/VISTA/
December 5, 2024 at 6:55 AM