What must mixed quantum–classical dynamics do next? We argue for three priorities: reliability, scalability, and flexibility in representing electronic populations. Open access: wires.onlinelibrary.wiley.com/doi/10.1002/... #compchem 🧪

Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation

Mixed quantum–classical dynamics reconstructs excited-state observables from ensembles of classical trajectories with quantum electron flow. The next leap will come from improving reliability, scalab...

wires.onlinelibrary.wiley.com

What must mixed quantum–classical dynamics do next? We argue for three priorities: reliability, scalability, and flexibility in representing electronic populations. Open access: wires.onlinelibrary.wiley.com/doi/10.1002/... #compchem 🧪

Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation

Mixed quantum–classical dynamics reconstructs excited-state observables from ensembles of classical trajectories with quantum electron flow. The next leap will come from improving reliability, scalab...

wires.onlinelibrary.wiley.com

Watch my talk at the "100 Years of the Schrödinger Equation" event: The Born-Oppenheimer Rules to Play the Molecular Game #compchem 🧪 www.youtube.com/live/ct-nB4R...

Week 6: 100 years of Schrodinger Equation International Webinar Series.

YouTube video by Renjith Thomas

youtube.com

Join me online on 25 June at 15:00 CEST for the “100 Years of the Schrödinger Equation” webinar series. My talk: “The Born–Oppenheimer Rules to Play the Molecular Game” Free event; registration required: thertlab.org/100-years-of... #CompChem 🧪

Join me online on 25 June at 15:00 CEST for the “100 Years of the Schrödinger Equation” webinar series. My talk: “The Born–Oppenheimer Rules to Play the Molecular Game” Free event; registration required: thertlab.org/100-years-of... #CompChem 🧪

Join us in Kiel—or online—for the International Autumn School on mixed quantum–classical dynamics, featuring CP2K, Newton-X, Libra, and WaveMixings. 📅 14–16 October 2026 Lectures, hands-on HPC training, and poster session. Registration: specatgroup.github.io/CP2Kautumnsc... #CompChem 🧪

Congrats @rcrespootero.bsky.social on the RSC award! #CompChem www.rsc.org/standards-an...

Dr Rachel Crespo-Otero

For the development and application of computational methods for understanding excited-state processes in molecular crystals within complex environments.

rsc.org

(1/6) I'd like to call your attention to the webinar series “100 Years of the Schrödinger Equation”, with weekly lectures on quantum mechanics 🧪 and #compchem. Several lectures are already available on YouTube:

In 20 years, Newton-X evolved from a surface-hopping code into a vast MQCD platform that also includes Ehrenfest and multiple spawning dynamics. Check what's new in Newton-X 26 #CompChem paper. 🧪 doi.org/10.1039/d6cp...

The Newton-X platform for mixed quantum–classical dynamics

Mixed quantum–classical dynamics (MQCD) methods are effective models for excited-state processes in quasi-classical molecular systems, in which nuclear motion is described by classical trajectories wh...

doi.org

1/3 Postdocs: IMéRA (Institute for Advanced Study, @univ-amu.fr) has opened its 2026–27 call. 3-month residency in Marseille for postdocs based outside France. Travel and accommodation covered. Deadline: 3 July 2026. www.imera.fr/en/applicati... #Postdoc #ResearchFellowship 🧪

This is not another fellowship - Postdoctoral residency 2026-27 - Imera

This call is open Are you a scholar under the age of 35 by May 28, 2027 and currently doing your research under a postdoctoral fellowship contract with a university? If so, Iméra, The Institute for Ad...

imera.fr

#VISTAtalks on #CompChem Wed 3 Jun, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing * Hehn, Univ Kiel: Excited states in solids * McCormack, Univ Utah: Thermal transport in nanostructures quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem 🧪 Wed 20 May, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing * Jansen, Univ Groningen: Energy transfer in chlorosome lamella * Zhang, Yale Univ: Deep learning electron-phonon couplings beyond mean field quantum-dynamics-hub.github.io/VISTA/

Interesting series of webinars commemorating the 100 years of the Schrödinger equation. #CompChem 🧪 thertlab.org/100-years-of...

UV-excited DNA relaxes through multiple competing pathways. See how in our new #compchem 🧪 publication: doi.org/10.1021/acs....

The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine–Guanine Tetramers

DNA’s extraordinary resistance to UV-induced damage─essential to the survival of genetic material since prebiotic times ─ stems from its ability to rapidly and efficiently dissipate electronic excitat...

doi.org

#VISTAtalks on #CompChem 🧪 Wed 6 May, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing * Li, Beijing Normal Univ: Exchange couplings in transition-metal complexes via multireference DSRG * Shavez, Univ Hyderabad: BDT donor-acceptor oligomers for photovoltaics quantum-dynamics-hub.github.io/VISTA/

The Born–Oppenheimer approximation is the most influential contemporary scientific theory, entirely unknown to the public. Has anyone not holding a chemistry degree ever heard of it? Yet, it is only thanks to it that the ball-and-stick image of molecules exists.🧪 zenodo.org/records/1973...

Optimizing photon conversion routes in cinnamate derivatives: rational design of efficient photon converters for photoswitching, heat generation, and light-filtering applications. #compchem #physchem🧪 www.nature.com/articles/s42...

Optimizing photon conversion routes in cinnamate derivatives - Communications Chemistry

Derivatizing photoisomers to increase their rate of isomerisation enables the optimization of photon-to-heat conversion. Here, the authors designed derivatives of methyl cinnamate to investigate how s...

nature.com

The Born–Oppenheimer Rules to Play the Molecular Game zenodo.org/records/1973... #compchem 🧪

#VISTAtalks on #CompChem Wed 22 Apr, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing * Fang, Fudan Univ: Instanton simulations of nuclear quantum effects * Shakiba, Univ at Buffalo: TSH methods in long-time nonadiabatic dynamics quantum-dynamics-hub.github.io/VISTA/

PhD opportunity in Marseille: Quantum Trajectory Methods for Open Quantum Systems. I'm looking for a candidate with a strong background in #physics, #compchem, or #appliedmath for a coding-heavy project involving scalable simulations. Details: euraxess.ec.europa.eu/jobs/428189

PhD Position in Quantum Trajectory Methods for Open Quantum Systems

PhD position in Marseille on quantum trajectory methods for open quantum systems, with emphasis on coding, scientific software development, and scalable simulations. Strong background in physics, theo...

euraxess.ec.europa.eu

#VISTAtalks on #CompChem 🧪 Wed 8 Apr, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing * Muehler, Penn State Univ: Strong correlations & topological transitions in reactions * Le Dé, UC Merced: Photoinduced excited-state proton transfer quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem Wed 25 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing * Tronci, Univ Surrey: Koopmon trajectories in nonadiabatic quantum-classical dyn * Ghosh, Texas A&M Univ: Mean-field mixed quantum-classical approach for exciton-polaritons dyn quantum-dynamics-hub.github.io/VISTA/

Newton-X 26 is out! From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with: 🔳 Surface hopping 🔳 Ehrenfest dynamics 🔳 Multiple spawning www.newtonx.org #CompChem

Newton-X 26 is out! From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with: 🔳 Surface hopping 🔳 Ehrenfest dynamics 🔳 Multiple spawning www.newtonx.org #CompChem

#VISTAtalks on #CompChem Wed 11 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing * Larsson, UC Merced: Real-time charge migration with DMRG * Kjønstad, Caltech: Nonadiabatic dynamics with similarity-constrained CC quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem 🧪 Wed 25 Feb 2026, 10:00 Buffalo / 15:00 London / 16:00 Paris / 23:00 Beijing * Pedraza-González, U Pisa: Excitation energy transfer in microbial rhodopsins * Pimentel, U California Irvine: Thermodyn. consistent coarse-graining quantum-dynamics-hub.github.io/VISTA/

Postdoc position in Marseille. #CompChem euraxess.ec.europa.eu/jobs/412917

Postdoc position (Marseille) — Nonadiabatic dynamics of excitonic states in chiral hybrid interfaces

A postdoc position (two years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 University). The s...

euraxess.ec.europa.eu

PhD position in Marseille, France #CompChem euraxess.ec.europa.eu/jobs/412907

PhD position (Marseille) — Nonadiabatic dynamics of excitonic states in chiral hybrid interfaces

A fully funded PhD position (three years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 Univers...

euraxess.ec.europa.eu

#VISTAtalks on #CompChem 🧪 Wed 25 Feb 2026, 10:00 Buffalo / 15:00 London / 16:00 Paris / 23:00 Beijing * Pedraza-González, U Pisa: Excitation energy transfer in microbial rhodopsins * Pimentel, U California Irvine: Thermodyn. consistent coarse-graining quantum-dynamics-hub.github.io/VISTA/

Mixed Quantum-Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation | ChemRxiv #CompChem chemrxiv.org/doi/full/10....