And feel free to make suggestions on the article at the authors' Github repository: github.com/ispg-group/b...

GitHub - ispg-group/best-practices-namd: Best practices Guide on nonadiabatic molecular dynamics

Best practices Guide on nonadiabatic molecular dynamics - ispg-group/best-practices-namd

github.com

The first article of volume 7 is out now! Learn how to simulate molecular dynamics in electronic excited states, beyond the Born-Oppenheimer approximation, with this best practices article by Prlj et al on nonadiabatic dynamics! #compchem doi.org/10.33011/liv...

Discover how well electronic-structure methods perform to describe dark transitions for atmospheric molecules! Our recent work, led by @danielhollas.bsky.social, tests them in the Franck-Condon region and beyond! #compchem @pubs.acs.org @bristoluni.bsky.social doi.org/10.1021/acs....

Benchmarking Electronic-Structure Methods for the Description of Dark Transitions in Carbonyls at and Beyond the Franck–Condon Point

Herein, we propose a comprehensive benchmark of electronic-structure methods to describe dark transitions, that is, transitions to excited electronic states characterized by a near-zero oscillator str...

doi.org

YUHUUUU Our baby is finally here!!! 🎉😎 After a year of work, our roadmap for molecular benchmarks in nonadiabatic dynamics is out! Big thanks to all amazing coauthors 💜 Read it, share it, show it love! 👉 pubs.acs.org/doi/10.1021/... #compchemsky

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

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 photophysical ...

pubs.acs.org

💻 Call for the Nonadiabatic Molecular Dynamics community! We're working toward molecular benchmarks to navigate method selection. Our Roadmap is now on ArXiv, and we welcome your feedback! 📄 Read: arxiv.org/abs/2502.14569 📩 Send comments by 16/03 #NAMD #ComputationalChemistry #MolecularDynamics

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

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

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 photophysical ...

arxiv.org

Less than two weeks left to register for the 2025 CECAM Flagship school in computational photochemistry: shorturl.at/xsbEa with lectures from Basile Curchod, Javier Segarra, Javier Cerezo, Roger Bello and myself. Please spread the word! #compchem #compchemsky

#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/

The new #CECAM program is now live! 76 exciting workshops, schools and conferences will be held across the network between April 2025 and March 2026! Explore our activities and apply to participate at: www.cecam.org/program

☺️very kind words from @andrewbissette.bsky.social Editor-in-Chief of @cp-cellrepphyssci.bsky.social in the Editorial celebrating the 5th anniversary of the journal www.cell.com/cell-reports... It was a pleasure working with you on our unusual format papers. I look forward to more science to come!

How far can nonadiabatic simulations go with proper initial state sampling? We comment on the strategies in the recent Accounts of Chemical Research paper pubs.acs.org/doi/10.1021/... #NonadiabaticDynamics #SimulationScience #compchem @insilphotochem.bsky.social @pubs.acs.org

Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations

ConspectusPhotochemical reactions have always been the source of a great deal of mystery. While classified as a type of chemical reaction, no doubts are allowed that the general tenets of ground-state...

pubs.acs.org