Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules

Publications

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

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

Chemistry without the Born–Oppenheimer approximation

Auteurs: Federica Agostini; Basile F. E. Curchod
Publié dans: Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences, Numéro 1, 2022, Page(s) 20200375, ISSN 1364-503X
Éditeur: Royal Society of London
DOI: 10.1098/rsta.2020.0375

Probing the sensitivity of ab initio multiple spawning to its parameters

Auteurs: Yorick Lassmann, Basile F. E. Curchod
Publié dans: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Éditeur: Springer
DOI: 10.1007/s00214-023-03004-w

A molecular perspective on Tully models for nonadiabatic dynamics

Auteurs: Lea M. Ibele, Basile F. E. Curchod
Publié dans: Physical Chemistry Chemical Physics, Numéro 22/27, 2020, Page(s) 15183-15196, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0cp01353f

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

Auteurs: Antonio Prlj, Daniel Hollas, Basile F. E. Curchod
Publié dans: Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpca.3c02333

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

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

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

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

A Photochemical Reaction in Different Theoretical Representations

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

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

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

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

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

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

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

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

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

Auteurs: Lea M. Ibele, Angus Nicolson, Basile F. E. Curchod
Publié dans: Molecular Physics, Numéro 118/8, 2020, Page(s) e1665199, ISSN 0026-8976
Éditeur: Taylor & Francis
DOI: 10.1080/00268976.2019.1665199

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

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

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

Auteurs: 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
Publié dans: Nature Chemistry, 2020, ISSN 1755-4330
Éditeur: Nature Publishing Group
DOI: 10.1038/s41557-020-0507-3

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

Auteurs: 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
Publié dans: Atmospheric Chemistry and Physics, 2023, ISSN 1680-7324
Éditeur: Copernicus Publ.
DOI: 10.5194/acp-23-7767-2023

AIMSWISS— Ab initio multiple spawning with informed stochastic selections

Auteurs: Yorick Lassmann, Basile F. E. Curchod
Publié dans: The Journal of Chemical Physics, Numéro 154/21, 2021, Page(s) 211106, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0052118

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

Auteurs: Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod
Publié dans: Physical Chemistry Chemical Physics, Numéro 23/23, 2021, Page(s) 12945-12949, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1cp02185k

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

Auteurs: Lea M. Ibele, Basile F. E. Curchod
Publié dans: J. Chem. Phys., Numéro 155, 2022, Page(s) 174119, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0071376

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

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

A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal

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

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