Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules

Informazioni relative al progetto

SINDAM

ID dell’accordo di sovvenzione: 803718

DOI

10.3030/803718

Progetto chiuso

Data della firma CE 17 Agosto 2018

Data di avvio 1 Gennaio 2019

Data di completamento 31 Dicembre 2024

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 499 457,00

Contributo UE

€ 1 499 457,00

Coordinato da

UNIVERSITY OF BRISTOL
United Kingdom

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Peer reviewed articles (35)

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

Autori: Lea M. Ibele, Yorick Lassmann, Todd J. Martínez, Basile F. E. Curchod
Pubblicato in: The Journal of Chemical Physics, Numero 154/10, 2021, Pagina/e 104110, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0045572

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

Autori: 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,
Pubblicato in: Journal of the American Chemical Society, Numero 146, 2024, Pagina/e 4134-4143, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.3c13046

Chemistry without the Born–Oppenheimer approximation

Autori: Federica Agostini; Basile F. E. Curchod
Pubblicato in: Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences, Numero 1, 2022, Pagina/e 20200375, ISSN 1364-503X
Editore: Royal Society of London
DOI: 10.1098/rsta.2020.0375

Probing the sensitivity of ab initio multiple spawning to its parameters

Autori: Yorick Lassmann, Basile F. E. Curchod
Pubblicato in: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Editore: Springer
DOI: 10.1007/s00214-023-03004-w

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

Autori: Jiří Janoš, Petr Slavíček, Basile F. E. Curchod
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 15, 2024, Pagina/e 10614-10622, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02549

A molecular perspective on Tully models for nonadiabatic dynamics

Autori: Lea M. Ibele, Basile F. E. Curchod
Pubblicato in: Physical Chemistry Chemical Physics, Numero 22/27, 2020, Pagina/e 15183-15196, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d0cp01353f

Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

Autori: 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
Pubblicato in: Nature Chemistry, Numero 16, 2024, Pagina/e 499-505, ISSN 1755-4330
Editore: Nature Publishing Group
DOI: 10.1038/s41557-023-01420-w

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

Autori: Antonio Prlj, Daniel Hollas, Basile F. E. Curchod
Pubblicato in: Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.3c02333

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

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

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

Autori: Daniel Hollas, Basile F. E. Curchod
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, Pagina/e 8580-8590, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.4c05174

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

Autori: Connor J. Clarke, Jemma A. Gibbard, Lewis Hutton, Jan R. R. Verlet, Basile F. E. Curchod
Pubblicato in: Nature Communications, Numero 13, 2022, Pagina/e 937, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-022-28582-4

A Photochemical Reaction in Different Theoretical Representations

Autori: Lea M. Ibele, Basile F. E. Curchod, Federica Agostini
Pubblicato in: Journal of Physical Chemistry A, Numero 126, 2022, Pagina/e 1263–1281, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.1c09604

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

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

On the Wavelength-Dependent Photochemistry of the Atmospheric Molecule CF₃COCl

Autori: Jiří Janoš, Ivo S. Vinklárek, Jozef Rakovský, Deb Pratim Mukhopadhyay, Basile F. E. Curchod, Michal Fárník, Petr Slavíček
Pubblicato in: ACS Earth and Space Chemistry, Numero 7, 2023, Pagina/e 2275-2286, ISSN 2472-3452
Editore: ACS
DOI: 10.1021/acsearthspacechem.3c00196

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

Autori: Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod, David R. Glowacki
Pubblicato in: The Journal of Physical Chemistry A, Numero 125/16, 2021, Pagina/e 3473-3488, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.1c01260

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

Autori: Lewis Hutton, Basile F. E. Curchod
Pubblicato in: ChemPhotoChem, Numero 6, 2023, ISSN 2367-0932
Editore: Chemistry Europe
DOI: 10.1002/cptc.202200151

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

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

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

Autori: Cate S. Anstöter, Basile F. E. Curchod, Jan R. R. Verlet
Pubblicato in: Nature Communications, Numero 11/1, 2020, Pagina/e 2827, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-020-16667-x

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

Autori: Lea M. Ibele, Angus Nicolson, Basile F. E. Curchod
Pubblicato in: Molecular Physics, Numero 118/8, 2020, Pagina/e e1665199, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2019.1665199

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

Autori: Antonio Prlj, Lea M. Ibele, Emanuele Marsili, Basile F. E. Curchod
Pubblicato in: The Journal of Physical Chemistry Letters, 2020, Pagina/e 5418-5425, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01439

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

Autori: 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
Pubblicato in: Nature Chemistry, 2020, ISSN 1755-4330
Editore: Nature Publishing Group
DOI: 10.1038/s41557-020-0507-3

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

Autori: 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
Pubblicato in: Atmospheric Chemistry and Physics, 2023, ISSN 1680-7324
Editore: Copernicus Publ.
DOI: 10.5194/acp-23-7767-2023

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

Autori: Lea M. Ibele, Eduarda Sangiogo Gil, Basile F. E. Curchod, Federica Agostini
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 14, 2023, Pagina/e 11625-11631, ISSN 1948-7185
Editore: 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

Autori: Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas, Petr Slavíček, Basile F. E. Curchod
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, ISSN 0021-9606
Editore: 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

Autori: Michael N. R. Ashfold, Basile F. E. Curchod, Daniel Hollas, Jie Ma, Yuri A. Mankelevich
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, Pagina/e 10884-10905, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.4c05787

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Autori: Basile F. E. Curchod, Andrew J. Orr-Ewing
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, Pagina/e 6613-6635, ISSN 1089-5639
Editore: 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)

Autori: Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Pubblicato in: The Journal of Chemical Physics, Numero 159, 2023, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0176140

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

Autori: Hallam J. M. Greene, Deborin Ghosh, Igor V. Sazanovich, Ryan Phelps, Basile F. E. Curchod, Andrew J. Orr-Ewing
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 15, 2024, Pagina/e 9153-9159, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02154

AIMSWISS— Ab initio multiple spawning with informed stochastic selections

Autori: Yorick Lassmann, Basile F. E. Curchod
Pubblicato in: The Journal of Chemical Physics, Numero 154/21, 2021, Pagina/e 211106, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0052118

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

Autori: Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod
Pubblicato in: Physical Chemistry Chemical Physics, Numero 23/23, 2021, Pagina/e 12945-12949, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d1cp02185k

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

Autori: Lea M. Ibele, Basile F. E. Curchod
Pubblicato in: J. Chem. Phys., Numero 155, 2022, Pagina/e 174119, ISSN 0021-9606
Editore: 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

Autori: Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, Pagina/e 5314-5320, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.4c02503

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Autori: Antonio Prlj, Emanuele Marsili, Lewis Hutton, Daniel Hollas, Darya Shchepanovska, David R. Glowacki, Petr Slavíček, and Basile F. E. Curchod
Pubblicato in: ACS Earth Space Chem., Numero 6, 2022, Pagina/e 207–217, ISSN 2472-3452
Editore: ACS
DOI: 10.1021/acsearthspacechem.1c00355

A Theoretical Perspective on the Photochemistry of Boron–Nitrogen Lewis Adducts

Autori: Emanuele Marsili, Basile F. E. Curchod
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, Pagina/e 996-1008, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.3c07016

A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal

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