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Mario Barbatti @mbarbatti.bsky.social · 13d

#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/

Mario Barbatti @mbarbatti.bsky.social · 25d

#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/

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Mario Barbatti @mbarbatti.bsky.social · Sep 3

#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/

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Mario Barbatti @mbarbatti.bsky.social · Aug 27

Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO
#CompChem on J Phys Chem Letters
pubs.acs.org/doi/10.1021/...

Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO

Photoacids exhibit an increase in acidity upon electronic excitation, providing powerful tools for studying excited-state proton transfer (ESPT) reactions. While these photoacids have been used extens...

pubs.acs.org

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Mario Barbatti @mbarbatti.bsky.social · Aug 15

Olivucci's special issue is out. Lots of exciting papers.
pubs.acs.org/page/jpcbfk/...
#CompChem

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Mario Barbatti @mbarbatti.bsky.social · Aug 14

Just dropped on arXiv:
SLED — Ehrenfest dynamics meets spontaneous localization.
• Lindblad-consistent decoherence
• First-principles grounding
• Outperforms common ad hoc fixes
#CompChem 🧪

doi.org/10.48550/arX...

Ehrenfest Dynamics with Spontaneous Localization

We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin-Percival quantum-state diffusion (QSD) equation. In SLED,...

doi.org

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Mario Barbatti @mbarbatti.bsky.social · Jul 27

After two months without an assigned editor, I withdrew a paper submission from a good community-managed journal.

Such an editorial failure wouldn't ever happen in a for-profit publisher.

I should remember that next time I criticize their fees. 🧪

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Mario Barbatti @mbarbatti.bsky.social · Jul 14

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. 🧪

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Mario Barbatti @mbarbatti.bsky.social · Jul 12

Something amazing to start the day:🧪

Under a short laser pulse in the lab, retinal, the visual chromophore, isomerizes within 0.0001 ns.

Under moonlight, its isomerization takes 1000 ns!

The difference between coherent and natural light is often overlooked.

doi.org/10.1021/acs....

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

This paper proposes a method to simulate nonadiabatic dynamics initiated by thermal light, including solar radiation, in the frame of mixed quantum-classical (MQC) methods, like surface hopping. The m...

doi.org

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Mario Barbatti @mbarbatti.bsky.social · Jul 9

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 🧪https://pubs.acs.org/doi/10.1021/acs.jpca.5c02047

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference a...

pubs.acs.org

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Mario Barbatti @mbarbatti.bsky.social · Jun 26

I'm honored to announce that the BoostCrop team, of which we are part, has been awarded the @rsc.org 2025 Faraday Horizon Prize! 🧪

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Mario Barbatti @mbarbatti.bsky.social · Jun 17

What is common knowledge in your field, but shocks outsiders?

Molecules don't vibrate; electrons don't orbit. They're static objects. At least until a chemical reaction occurs. 🧪

Alberta Claw @albertonykus.bsky.social · Jun 17

What is common knowledge in your field, but shocks outsiders?

We're not sure if a hummingbird is more closely related to a pigeon or to a penguin. 🪶🧪

Alex Wild @alexwild.bsky.social · Jun 17

What is common knowledge in your field, but shocks outsiders?

A majority of the world’s insect species have no living expert who can identify them.

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Reposted by Mario Barbatti

Alberta Claw @albertonykus.bsky.social · Jun 17

What is common knowledge in your field, but shocks outsiders?

We're not sure if a hummingbird is more closely related to a pigeon or to a penguin. 🪶🧪

Alex Wild @alexwild.bsky.social · Jun 17

What is common knowledge in your field, but shocks outsiders?

A majority of the world’s insect species have no living expert who can identify them.

Kendra "Gloom is My Beat" Pierre-Louis @kendrawrites.com · Jun 17

What is common knowledge in your field, but shocks outsiders?

The ocean produces a huge chunk of the world's oxygen a lot from a class of cyanobacteria called prochlorococcus

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Mario Barbatti @mbarbatti.bsky.social · Jun 2

Junior Professor Chair in Marseille, France. Advanced materials and nanotechnologies. 🧪

amubox.univ-amu.fr/s/qboHwMHaJ7...

Junior_Professor_Chair_2025_AMUtech.pdf

Nextcloud - un lieu sûr pour toutes vos données

amubox.univ-amu.fr

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Mario Barbatti @mbarbatti.bsky.social · Jun 1

These are my choice o milestones. What's yours?

Ref. doi.org/10.1515/pac-...

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Mario Barbatti @mbarbatti.bsky.social · Jun 1

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 🔵.🧪

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Mario Barbatti @mbarbatti.bsky.social · May 31

A free version of the paper is available:
doi.org/10.26434/che...

When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments

For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...

doi.org

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Mario Barbatti @mbarbatti.bsky.social · May 31

Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem 🧪

doi.org/10.1515/pac-...

When theory came first: a review of theoretical chemical predictions ahead of experiments

For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...

doi.org

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Mario Barbatti @mbarbatti.bsky.social · May 31

#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/

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Mario Barbatti @mbarbatti.bsky.social · May 21

#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/

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Mario Barbatti @mbarbatti.bsky.social · May 14

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

npj comp mat #CompChem 🧪 with @pavlodral.bsky.social

doi.org/10.1038/s415...

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning - npj Computational Materials

npj Computational Materials - Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

doi.org

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Mario Barbatti @mbarbatti.bsky.social · May 4

#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/

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Mario Barbatti @mbarbatti.bsky.social · Apr 21

#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

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Mario Barbatti @mbarbatti.bsky.social · Apr 3

Molecular heaters may be a green route to boosting crop yields.
#CompChemSky 🧪

doi.org/10.1039/D4CP...

Molecular heaters: a green route to boosting crop yields?

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 ...

doi.org

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Mario Barbatti @mbarbatti.bsky.social · Apr 3

#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/

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