Rachel Crespo Otero
@rcrespootero.bsky.social
Computational Chemist. Associate Professor at UCL. Associate Editor for the Journal of Materials Chemistry C and Materials Advances (RSC).
Pinned
Is MRSF-TDDFT Suitable for Cyclobutanone Dynamics? The Role of Higher Energy States in Surface Hopping Simulations
Modelling photochemical reactions remains a significant challenge due to the need for accurate descriptions of multiple excited states and their couplings with nuclear vibrations. Despite considerable...
chemrxiv.org
Inspired by the Cyclobutanone Photochemistry Challenge, we assessed MRSF-TDDFT for its excited-state dynamics and found that an S₃/S₂ conical intersection likely plays a key role in the photochemistry. Take a look at our new preprint: chemrxiv.org/engage/chemr...
Reposted by Rachel Crespo Otero
Check out our new collaborative paper on machine learning for nonadiabatic molecular dynamics published in @chemicalscience.rsc.org. It provides an overview of the current state-of-the-art and best practices. Thx to
@jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...
@jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...
Machine learning for nonadiabatic molecular dynamics: best practices and recent progress
Exploring molecular excited states holds immense significance across organic chemistry, chemical biology, and materials science. Understanding the photophysical properties of molecular chromophores is...
doi.org
October 7, 2025 at 2:30 PM
Check out our new collaborative paper on machine learning for nonadiabatic molecular dynamics published in @chemicalscience.rsc.org. It provides an overview of the current state-of-the-art and best practices. Thx to
@jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...
@jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...
Inspired by the Cyclobutanone Photochemistry Challenge, we assessed MRSF-TDDFT for its excited-state dynamics and found that an S₃/S₂ conical intersection likely plays a key role in the photochemistry. Take a look at our new preprint: chemrxiv.org/engage/chemr...
Is MRSF-TDDFT Suitable for Cyclobutanone Dynamics? The Role of Higher Energy States in Surface Hopping Simulations
Modelling photochemical reactions remains a significant challenge due to the need for accurate descriptions of multiple excited states and their couplings with nuclear vibrations. Despite considerable...
chemrxiv.org
August 4, 2025 at 10:29 AM
Inspired by the Cyclobutanone Photochemistry Challenge, we assessed MRSF-TDDFT for its excited-state dynamics and found that an S₃/S₂ conical intersection likely plays a key role in the photochemistry. Take a look at our new preprint: chemrxiv.org/engage/chemr...
A couple of papers from the group are finally out in JCTC and PCCP! We can do excited states in MOFs with fromage now! We looked at the dual emission in terephthalic and isophthalic acid crystals. Thanks to the wonderful work of Michael Ingham, Marcus, Ljiljana, and Michael Dommett
August 4, 2025 at 10:26 AM
A couple of papers from the group are finally out in JCTC and PCCP! We can do excited states in MOFs with fromage now! We looked at the dual emission in terephthalic and isophthalic acid crystals. Thanks to the wonderful work of Michael Ingham, Marcus, Ljiljana, and Michael Dommett
Our most recent preprint on modelling excited states in covalently connected crystals like MOFs and organic polymers can be found in ChemRxiv. Thanks to Michael Ingham for the hard work. go.shr.lc/44mefar
Describing excited states of covalently connected crystals with cluster and embedded cluster approaches: Challenges and solutions
Understanding excited-state processes is essential for designing new functional organic materials. Modelling excited states in organic crystals is challenging due to the need to balance localised and ...
go.shr.lc
April 21, 2025 at 5:27 PM
Our most recent preprint on modelling excited states in covalently connected crystals like MOFs and organic polymers can be found in ChemRxiv. Thanks to Michael Ingham for the hard work. go.shr.lc/44mefar
Very happy about this preprint from the group! In this paper, we analysed the excited states and dual emission in terephthalic and isophthalic acid crystals. Many thanks to Ljiljana for the excellent work and to Michael Dommett, who initiated this project! :-) chemrxiv.org/engage/chemr...
Origins of crystallisation-induced dual emission of
terephthalic and isophthalic acid crystals
Metal-free organic crystals with room-temperature phosphorescence (RTP) present an innovative alternative to conventional inorganic materials for optoelectronic applications and sensing. Recently, sub...
chemrxiv.org
March 20, 2025 at 1:29 PM
Very happy about this preprint from the group! In this paper, we analysed the excited states and dual emission in terephthalic and isophthalic acid crystals. Many thanks to Ljiljana for the excellent work and to Michael Dommett, who initiated this project! :-) chemrxiv.org/engage/chemr...
Reposted by Rachel Crespo Otero
Are you using nonadiabatic dynamics for complex systems? Join us in sunny Spain for the "Future Directions in Non-Adiabatic Dynamics" workshop (Sept 2-5, 2025) at CECAM-Zaragoza! Register by June 3. Check out the event page: tinyurl.com/2nvnanf2
#NAMD #NonAdiabaticDynamics #CECAM
#NAMD #NonAdiabaticDynamics #CECAM
March 6, 2025 at 7:21 AM
Are you using nonadiabatic dynamics for complex systems? Join us in sunny Spain for the "Future Directions in Non-Adiabatic Dynamics" workshop (Sept 2-5, 2025) at CECAM-Zaragoza! Register by June 3. Check out the event page: tinyurl.com/2nvnanf2
#NAMD #NonAdiabaticDynamics #CECAM
#NAMD #NonAdiabaticDynamics #CECAM
Reposted by Rachel Crespo Otero
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
I am very happy to see our paper on SF fission in pentacene crystals using ML-accelerated NAD finally published in Nat. Comm.!(nature.com/articles/s41...).
Many thanks to our fantastic team: @jingbai-li.bsky.social, Fede Hernandez, @stevenalopez.bsky.social, Christian, and the RS for funding!
Many thanks to our fantastic team: @jingbai-li.bsky.social, Fede Hernandez, @stevenalopez.bsky.social, Christian, and the RS for funding!
Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal - Nature Communications
Singlet fission enables high light-harvesting abilities in pentacene crystals. Here the authors use machine-learning photodynamics to show competing charge-transfer-mediated and coherent mechanisms dr...
nature.com
January 31, 2025 at 10:36 AM
I am very happy to see our paper on SF fission in pentacene crystals using ML-accelerated NAD finally published in Nat. Comm.!(nature.com/articles/s41...).
Many thanks to our fantastic team: @jingbai-li.bsky.social, Fede Hernandez, @stevenalopez.bsky.social, Christian, and the RS for funding!
Many thanks to our fantastic team: @jingbai-li.bsky.social, Fede Hernandez, @stevenalopez.bsky.social, Christian, and the RS for funding!
Reposted by Rachel Crespo Otero
Now a paper in J. Phys. Chem. C pubs.acs.org/doi/10.1021/..., our contribution to the Francesc Illas and Gianfranco Pacchioni Festschrift. #compchemsky (1/n)
January 10, 2025 at 4:56 PM
Now a paper in J. Phys. Chem. C pubs.acs.org/doi/10.1021/..., our contribution to the Francesc Illas and Gianfranco Pacchioni Festschrift. #compchemsky (1/n)
I have a PhD scholarship (UCL-A*STAR) in "Data-driven analysis of excited states in metal-organic frameworks". This is a collaboration with @mbsullivan.bsky.social. See the details of the scholarship following this link: www.findaphd.com/phds/project...
A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London on FindAPhD.com
PhD Project - A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London, listed on FindAPhD.com
www.findaphd.com
December 20, 2024 at 2:13 PM
I have a PhD scholarship (UCL-A*STAR) in "Data-driven analysis of excited states in metal-organic frameworks". This is a collaboration with @mbsullivan.bsky.social. See the details of the scholarship following this link: www.findaphd.com/phds/project...
Reposted by Rachel Crespo Otero
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
November 16, 2024 at 10:13 PM
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2