Basile Curchod
@insilphotochem.bsky.social
In Silico Photochemistry Group (Basile Curchod) at the University of Bristol. https://in-silico-photochem.com
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
November 3, 2025 at 4:10 PM
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....
Reposted by Basile Curchod
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
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
July 16, 2025 at 8:03 AM
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
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
Reposted by Basile Curchod
💻 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
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
February 23, 2025 at 8:17 AM
💻 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
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
Reposted by Basile Curchod
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
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
February 21, 2025 at 8:27 AM
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
Know more about this initiative here:
arxiv.org/abs/2502.14569
Reposted by Basile Curchod
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
#compchem #compchemsky
CECAM - Quantum and Mixed Quantum Classical Dynamics in Photochemistry
shorturl.at
February 15, 2025 at 7:36 AM
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
#compchem #compchemsky
Reposted by Basile Curchod
#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/
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/
January 27, 2025 at 12:19 PM
#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/
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/
Reposted by Basile Curchod
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
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
January 15, 2025 at 10:22 AM
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
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
Reposted by Basile Curchod
☺️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!
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!
January 15, 2025 at 7:15 PM
☺️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!
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!
Reposted by Basile Curchod
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
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
January 15, 2025 at 9:59 AM
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
pubs.acs.org/doi/10.1021/...
#NonadiabaticDynamics #SimulationScience #compchem
@insilphotochem.bsky.social @pubs.acs.org