Mario Barbatti
@MarioBarbatti
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Theoretical chemist and physicist Professor Aix Marseille Univ Senior member @InstUnivFr Head of the ICR #TheoChem group https://t.co/xTjlPkUqCQ
Marseille, France
Joined June 2013
COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics | The Journal of Physical Chemistry A #CompChem
pubs.acs.org
The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference...
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Generate videos in just a few seconds. Try Grok Imagine, free for a limited time.
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I'm honored to announce that the BoostCrop team, of which we are part, has been awarded the 2025 Faraday Horizon Prize of the @RoySocChem.
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Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem.
degruyterbrill.com
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from...
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#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.
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#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.
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Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning. @Nature_NPJ #compChem with @PavloDral .
nature.com
npj Computational Materials - Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning
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#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?.
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#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.
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Molecular heaters may be a green route to boosting crop yields.
pubs.rsc.org
Food production and food security are fast becoming some of the most pressing issues of the 21st century. We are developing environmentally responsible molecular heaters to help boost crop growth and...
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#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.
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#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. �
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We’re introducing Legion, a powerful tool for Multiple Spawning simulations with high flexibility! .🔹 Multiple quantum chemistry interfaces.🔹 Diverse methods & couplings.🔹 Full periodic table support.🔹 Built on Newton-X infrastructure. #CompChem.
pubs.acs.org
Nonadiabatic molecular dynamics is crucial in investigating the time evolution of excited states in molecular systems. Among the various methods for performing such dynamics, those employing frozen...
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It started as X discussion in Aug 2024. Now it's a preprint:. When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments . #compchem.
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I asked @OriginLab to transfer my app version from a broken to a new laptop. It will take 7-10 work days unless I pay extra for a maintenance contract!.
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Enhancing Uncertainty Quantification in Molecular Machine Learning: A Comparative Study of Deep Evidential Regression and Ensembles with Posthoc Calibration #compchem.
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It took us one year digging every corner of literature, but it was worth it. Check out our The Quantum Measurement Problem: A Review of Recent Trends. 🧪.
arxiv.org
Left on its own, a quantum state evolves deterministically under the Schrödinger Equation, forming superpositions. Upon measurement, however, a stochastic process governed by the Born rule...
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The #CompChem community is starting a discussion on how to build benchmarks to assess nonadiabatic dynamics. You can also contribute. Know more about this initiative here:.
arxiv.org
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific...
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#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.
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