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Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules

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Publications

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Author(s): Lea M. Ibele, Yorick Lassmann, Todd J. Martínez, Basile F. E. Curchod
Published in: The Journal of Chemical Physics, 154/10, 2021, Page(s) 104110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0045572

Chemistry without the Born–Oppenheimer approximation

Author(s): Federica Agostini; Basile F. E. Curchod
Published in: Agostini , F & Curchod , B F E 2022 , ' Chemistry without the Born–Oppenheimer approximation ' , Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences , vol. 380 , no. 2223 , 20200375 , pp. 20200375 . https://doi.org/10.1098/rsta.2020.0375, 1, 2022, Page(s) 20200375, ISSN 1364-503X
Publisher: Royal Society of London
DOI: 10.1098/rsta.2020.0375

A molecular perspective on Tully models for nonadiabatic dynamics

Author(s): Lea M. Ibele, Basile F. E. Curchod
Published in: Physical Chemistry Chemical Physics, 22/27, 2020, Page(s) 15183-15196, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp01353f

Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron

Author(s): Connor J. Clarke, Jemma A. Gibbard, Lewis Hutton, Jan R. R. Verlet, Basile F. E. Curchod
Published in: Nature Communications, 13, 2022, Page(s) 937, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-022-28582-4

A Photochemical Reaction in Different Theoretical Representations

Author(s): Lea M. Ibele, Basile F. E. Curchod, Federica Agostini
Published in: Journal of Physical Chemistry A, 126, 2022, Page(s) 1263–1281, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.1c09604

Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics

Author(s): Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha, Seung Kyu Min, Basile F. E. Curchod, Neepa T. Maitra
Published in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00346

Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation

Author(s): Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod, David R. Glowacki
Published in: The Journal of Physical Chemistry A, 125/16, 2021, Page(s) 3473-3488, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.1c01260

Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?

Author(s): Cate S. Anstöter, Basile F. E. Curchod, Jan R. R. Verlet
Published in: Physical chemistry chemical physics, 2022, Page(s) 1305-1309, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cp05259d

SSAIMS – Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

Author(s): Basile F. E. Curchod, William J. Glover, Todd J. Martínez
Published in: The Journal of Physical Chemistry A, 2020, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.0c04113

Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

Author(s): Cate S. Anstöter, Basile F. E. Curchod, Jan R. R. Verlet
Published in: Nature Communications, 11/1, 2020, Page(s) 2827, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-16667-x

Excited-state dynamics of molecules with classically driven trajectories and Gaussians

Author(s): Lea M. Ibele, Angus Nicolson, Basile F. E. Curchod
Published in: Molecular Physics, 118/8, 2020, Page(s) e1665199, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2019.1665199

On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds

Author(s): Antonio Prlj, Lea M. Ibele, Emanuele Marsili, Basile F. E. Curchod
Published in: The Journal of Physical Chemistry Letters, 2020, Page(s) 5418-5425, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01439

Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening

Author(s): Shashank Pathak, Lea M. Ibele, Rebecca Boll, Carlo Callegari, Alexander Demidovich, Benjamin Erk, Raimund Feifel, Ruaridh Forbes, Michele Di Fraia, Luca Giannessi, Christopher S. Hansen, David M. P. Holland, Rebecca A. Ingle, Robert Mason, Oksana Plekan, Kevin C. Prince, Arnaud Rouzée, Richard J. Squibb, Jan Tross, Michael N. R. Ashfold, Basile F. E. Curchod, Daniel Rolles
Published in: Nature Chemistry, 2020, ISSN 1755-4330
Publisher: Nature Publishing Group
DOI: 10.1038/s41557-020-0507-3

AIMSWISS— Ab initio multiple spawning with informed stochastic selections

Author(s): Yorick Lassmann, Basile F. E. Curchod
Published in: The Journal of Chemical Physics, 154/21, 2021, Page(s) 211106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0052118

Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules

Author(s): Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod
Published in: Physical Chemistry Chemical Physics, 23/23, 2021, Page(s) 12945-12949, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cp02185k

Dynamics near a conical intersection - a diabolical compromise for the approximations of ab initio multiple spawning

Author(s): Lea M. Ibele, Basile F. E. Curchod
Published in: J. Chem. Phys., 155, 2022, Page(s) 174119, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0071376

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Author(s): Antonio Prlj, Emanuele Marsili, Lewis Hutton, Daniel Hollas, Darya Shchepanovska, David R. Glowacki, Petr Slavíček, and Basile F. E. Curchod
Published in: ACS Earth Space Chem., 6, 2022, Page(s) 207–217, ISSN 2472-3452
Publisher: ACS
DOI: 10.1021/acsearthspacechem.1c00355