Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules

Publicaciones

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

Autores: Lea M. Ibele, Yorick Lassmann, Todd J. Martínez, Basile F. E. Curchod
Publicado en: The Journal of Chemical Physics, Edición 154/10, 2021, Página(s) 104110, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0045572

Chemistry without the Born–Oppenheimer approximation

Autores: Federica Agostini; Basile F. E. Curchod
Publicado en: Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences, Edición 1, 2022, Página(s) 20200375, ISSN 1364-503X
Editor: Royal Society of London
DOI: 10.1098/rsta.2020.0375

Probing the sensitivity of ab initio multiple spawning to its parameters

Autores: Yorick Lassmann, Basile F. E. Curchod
Publicado en: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Editor: Springer
DOI: 10.1007/s00214-023-03004-w

A molecular perspective on Tully models for nonadiabatic dynamics

Autores: Lea M. Ibele, Basile F. E. Curchod
Publicado en: Physical Chemistry Chemical Physics, Edición 22/27, 2020, Página(s) 15183-15196, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp01353f

Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables

Autores: Antonio Prlj, Daniel Hollas, Basile F. E. Curchod
Publicado en: Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.3c02333

Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics.

Autores: Yorick Lassmann; Daniel Hollas; Basile F. E. Curchod
Publicado en: Journal of Physical Chemistry Letters, 2023, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.2c03295

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

Autores: Connor J. Clarke, Jemma A. Gibbard, Lewis Hutton, Jan R. R. Verlet, Basile F. E. Curchod
Publicado en: Nature Communications, Edición 13, 2022, Página(s) 937, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-28582-4

A Photochemical Reaction in Different Theoretical Representations

Autores: Lea M. Ibele, Basile F. E. Curchod, Federica Agostini
Publicado en: Journal of Physical Chemistry A, Edición 126, 2022, Página(s) 1263–1281, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.1c09604

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

Autores: Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha, Seung Kyu Min, Basile F. E. Curchod, Neepa T. Maitra
Publicado en: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editor: 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

Autores: Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod, David R. Glowacki
Publicado en: The Journal of Physical Chemistry A, Edición 125/16, 2021, Página(s) 3473-3488, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.1c01260

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

Autores: Basile F. E. Curchod, William J. Glover, Todd J. Martínez
Publicado en: The Journal of Physical Chemistry A, 2020, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.0c04113

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

Autores: Cate S. Anstöter, Basile F. E. Curchod, Jan R. R. Verlet
Publicado en: Nature Communications, Edición 11/1, 2020, Página(s) 2827, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-020-16667-x

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

Autores: Lea M. Ibele, Angus Nicolson, Basile F. E. Curchod
Publicado en: Molecular Physics, Edición 118/8, 2020, Página(s) e1665199, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.1080/00268976.2019.1665199

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

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

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

Autores: 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
Publicado en: Nature Chemistry, 2020, ISSN 1755-4330
Editor: Nature Publishing Group
DOI: 10.1038/s41557-020-0507-3

Atmospheric oxidation of new “green” solvents – Part 2: methyl pivalate and pinacolone

Autores: Caterina Mapelli, James K. Donnelly, Úna E. Hogan, Andrew R. Rickard, Abbie T. Robinson, Fergal Byrne, Con Rob McElroy, Basile F. E. Curchod, Daniel Hollas, and Terry J. Dillon
Publicado en: Atmospheric Chemistry and Physics, 2023, ISSN 1680-7324
Editor: Copernicus Publ.
DOI: 10.5194/acp-23-7767-2023

AIMSWISS— Ab initio multiple spawning with informed stochastic selections

Autores: Yorick Lassmann, Basile F. E. Curchod
Publicado en: The Journal of Chemical Physics, Edición 154/21, 2021, Página(s) 211106, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0052118

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

Autores: Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod
Publicado en: Physical Chemistry Chemical Physics, Edición 23/23, 2021, Página(s) 12945-12949, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d1cp02185k

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

Autores: Lea M. Ibele, Basile F. E. Curchod
Publicado en: J. Chem. Phys., Edición 155, 2022, Página(s) 174119, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0071376

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

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

A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal

Autores: Emanuele Marsili; Antonio Prlj; Basile F. E. Curchod
Publicado en: Journal of Physical Chemistry A, 2022, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.2c03783

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