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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 doi.org/10.1039/D4DD00…

#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/

PhD position in Marseille, France, under the supervision of Josene Toldo and me. #CompChem of exciton transport. More info: euraxess.ec.europa.eu/jobs/315122

#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/

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/abs/2502.14569

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/abs/2502.19278

Enhancing Uncertainty Quantification in Molecular Machine Learning: A Comparative Study of Deep Evidential Regression and Ensembles with Posthoc Calibration #compchem chemrxiv.org/engage/chemrxi…

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!

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 go.shr.lc/4h2LAd8

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 doi.org/10.1021/acs.jc…

#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/💠

#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/

Molecular heaters may be a green route to boosting crop yields. doi.org/10.1039/D4CP04…

#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

#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/

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning npj Journals #compChem with Pavlo Dral doi.org/10.1038/s41524…

#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/

#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/