Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules

Información del proyecto

SINDAM

Identificador del acuerdo de subvención: 803718

DOI

10.3030/803718

Proyecto cerrado

Fecha de la firma de la CE 17 Agosto 2018

Fecha de inicio 1 Enero 2019

Fecha de finalización 31 Diciembre 2024

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 499 457,00

Aportación de la UE

€ 1 499 457,00

Coordinado por

UNIVERSITY OF BRISTOL
United Kingdom

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (35)

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

Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction

Autores: Joao Pedro Figueira Nunes, Lea Maria Ibele, Shashank Pathak, Andrew R. Attar, Surjendu Bhattacharyya, Rebecca Boll, Kurtis Borne, Martin Centurion, Benjamin Erk, Ming-Fu Lin, Ruaridh J. G. Forbes, Nathan Goff, Christopher S. Hansen, Matthias Hoffmann, David M. P. Holland, Rebecca A. Ingle, Duan Luo, Sri Bhavya Muvva, Alexander H. Reid, Arnaud Rouzée, Artem Rudenko, Sajib Kumar Saha, Xiaozhe Shen,
Publicado en: Journal of the American Chemical Society, Edición 146, 2024, Página(s) 4134-4143, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.3c13046

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

Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost

Autores: Jiří Janoš, Petr Slavíček, Basile F. E. Curchod
Publicado en: The Journal of Physical Chemistry Letters, Edición 15, 2024, Página(s) 10614-10622, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02549

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

Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

Autores: Kurtis D. Borne, Joseph C. Cooper, Michael N. R. Ashfold, Julien Bachmann, Surjendu Bhattacharyya, Rebecca Boll, Matteo Bonanomi, Michael Bosch, Carlo Callegari, Martin Centurion, Marcello Coreno, Basile F. E. Curchod, Miltcho B. Danailov, Alexander Demidovich, Michele Di Fraia, Benjamin Erk, Davide Faccialà, Raimund Feifel, Ruaridh J. G. Forbes, Christopher S. Hansen, David M. P. Holland, Rebecc
Publicado en: Nature Chemistry, Edición 16, 2024, Página(s) 499-505, ISSN 1755-4330
Editor: Nature Publishing Group
DOI: 10.1038/s41557-023-01420-w

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

<scp>AtmoSpec</scp>–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Autores: Daniel Hollas, Basile F. E. Curchod
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, Página(s) 8580-8590, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.4c05174

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

On the Wavelength-Dependent Photochemistry of the Atmospheric Molecule CF₃COCl

Autores: Jiří Janoš, Ivo S. Vinklárek, Jozef Rakovský, Deb Pratim Mukhopadhyay, Basile F. E. Curchod, Michal Fárník, Petr Slavíček
Publicado en: ACS Earth and Space Chemistry, Edición 7, 2023, Página(s) 2275-2286, ISSN 2472-3452
Editor: ACS
DOI: 10.1021/acsearthspacechem.3c00196

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

Photodynamics of Gas‐Phase Pyruvic Acid Following Light Absorption in the Actinic Region

Autores: Lewis Hutton, Basile F. E. Curchod
Publicado en: ChemPhotoChem, Edición 6, 2023, ISSN 2367-0932
Editor: Chemistry Europe
DOI: 10.1002/cptc.202200151

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

On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections

Autores: Lea M. Ibele, Eduarda Sangiogo Gil, Basile F. E. Curchod, Federica Agostini
Publicado en: The Journal of Physical Chemistry Letters, Edición 14, 2023, Página(s) 11625-11631, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02672

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

Autores: Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas, Petr Slavíček, Basile F. E. Curchod
Publicado en: The Journal of Chemical Physics, Edición 160, 2024, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0203105

Reactive Radical Etching of Quartz by Microwave Activated CH₄/H₂ Plasmas Promotes Gas Phase Nanoparticle Formation

Autores: Michael N. R. Ashfold, Basile F. E. Curchod, Daniel Hollas, Jie Ma, Yuri A. Mankelevich
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, Página(s) 10884-10905, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.4c05787

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Autores: Basile F. E. Curchod, Andrew J. Orr-Ewing
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, Página(s) 6613-6635, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.4c03481

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

Autores: Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Publicado en: The Journal of Chemical Physics, Edición 159, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0176140

Competing Nonadiabatic Relaxation Pathways for Near-UV Excited <i>ortho</i>-Nitrophenol in Aqueous Solution

Autores: Hallam J. M. Greene, Deborin Ghosh, Igor V. Sazanovich, Ryan Phelps, Basile F. E. Curchod, Andrew J. Orr-Ewing
Publicado en: The Journal of Physical Chemistry Letters, Edición 15, 2024, Página(s) 9153-9159, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02154

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

On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory

Autores: Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, Página(s) 5314-5320, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.4c02503

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 Photochemistry of Boron–Nitrogen Lewis Adducts

Autores: Emanuele Marsili, Basile F. E. Curchod
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, Página(s) 996-1008, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.3c07016

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