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Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone

Olivia Bennett, Antonia Freibert, K. Eryn Spinlove and Graham A. Worth
Prediction challenge , Publication

Abstract: Quantum dynamics simulations are becoming a standard tool for simulating photo- excited molecular systems involving a manifold of coupled states, known as non- adiabatic dynamics.

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations

Dmitry V. Makhov, Lewis Hutton, Adam Kirrander and Dmitry Shalashilin
Publication , Prediction challenge

Abstract: We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into the S2 electronic state, which is based on the non-adiabatic dynamics simulations with the Ab Initio Multiple Cloning (AIMC) method with the electronic structure calculated at the SA(3)-CASSCF(12,12)/aug-cc-pVDZ level of theory.

The links below take you to the COSMOS page for the paper. DOIs on these pages are linked to the appropriate journal entry page. The bibtex for the paper can be found at the bottom of the page.

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Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence; S. Kuila, H. Miranda-Salinas, J. Eng, C. Li, M. R. Bryce, T. J. Penfold and A. P. Monkman, chemrXiv
Integrated computational and experimental design of fluorescent heteroatom-functionalised maleimide derivatives, J. E. Barker, G. W. Richings, Y. Xie, J. Y. Rho, C. T. J. Ferguson, R. K. O’Reilly and Scott Habershon, Chem. Sci., 2024, 15, 46, 19400
Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost, J. Janoš, P. Slavíček and B. F. E. Curchod, J. Phys. Chem. Lett., 2024, 15, 42, 10614
Conformational Control of Donor–Acceptor Molecules Using Non-covalent Interactions, S. Ahmad, J. Eng and T. J. Penfold, J. Phys. Chem. A, 2024, 128, 38, 8035
Towards the accurate simulation of multi-resonance emitters using mixed-reference spin-flip time-dependent density functional theory, S. Ahmad, J. Eng and T. J. Penfold, Org. Electron., 2024, 135 107138
Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra; C. Middleton, B. F. E. Curchod and T. J. Penfold, chemrXiv
Modeling Photodissociation: Quantum Dynamics Simulations of Methanol, L. L. E. Cigrang and G. A. Worth, J. Phys. Chem. A, 2024, 128, 36, 7546
Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime, R. Brook, C. Symonds and D. V. Shalashilin, J. Chem. Phys., 2024, 161, 6, 064102
Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry, B. F. E. Curchod and A. J. Orr-Ewing, J. Phys. Chem. A., 2024, 128, 32, 6613
On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory, J. Phys. Chem. A, 2024, 128, 27, 5314
Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals, E. M. Liane, M. Simmermacher and A. Kirrander, J. Phys. B: At. Mol. Opt. Phys., 2024, 57, 14, 145602
Machine-learning strategies for the accurate and efficient analysis of x-ray spectroscopy, T. J. Penfold, L. Watson, C. Middleton, T. David, S. Verma, T. Pope, J. Kaczmarek and C. Rankine, Mach. Learn.: Sci. Technol., 2024, 5, 2, 021001
Synthesis, Photophysical and Electronic Properties of a D-π-A Julolidine-Like Pyrenyl-o-Carborane, J. Krebs, L. Brändler, I. Krummenacher, A. Friedrich, H. Braunschweig, M. Finze, B. F. E. Curchod and T. B. Marder, Chem. Eur. J., 2024, 30, 41, e202401704
Prediction through quantum dynamics simulations: Photo-excited cyclobutanone; O Bennett, A Freibert, K. E. Spinlove and G. A. Worth, J. Chem. Phys., 2024, 160, 17, 174305
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations; D. V. Makhov, L. Hutton, A. Kirrander and D. Shalashilin, J. Chem. Phys., 2024, 160, 16, 164310
The Photochemistry of Rydberg Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics; J. Eng, C. Rankine and T. Penfold, J. Chem. Phys., 2024, 160, 15, 154301
Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective; J. Janoš, J. P. Figueira Nunes, D. Hollas, P. Slavíček and B. F. E. Curchod, J. Chem. Phys., 2024, 160, 14, 144305
Extracting the electronic structure signal from X-ray and electron scattering in the gas phase; T. Northey, A. Kirrander and P. M. Weber, J. Synchrotron Rad., 2024, 31, 2, 303
Valence shell electronically excited states of norbornadiene and quadricyclane; J. C. Cooper, D. M. P. Holland, R. A. Ingle, A. Kirrander, D. Rolles, et al, J. CChem. Phys., 2024, 160, 6, 064305
Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction; J. P. Figueira Nunes, L. M. Ibele, S. Pathak, B. F. E. Curchod et al, J. Am. Chem. Soc., 2024, 146, 6, 4134
On the multiphoton ionisation photoelectron spectra of phenol; D. Dey, J. L. Woodhouse, M. P. Taylor, H. H. Fielding and G. A. Worth, PCCP, 2024, 26, 4, 3451

Publications

Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations

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The links below take you to the COSMOS page for the paper. DOIs on these pages are linked to the appropriate journal entry page. The bibtex for the paper can be found at the bottom of the page.

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