Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules

Project Information

SINDAM

Grant agreement ID: 803718

DOI

10.3030/803718

Project closed

EC signature date 17 August 2018

Start date 1 January 2019

End date 31 December 2024

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 499 457,00

EU contribution

€ 1 499 457,00

Coordinated by

UNIVERSITY OF BRISTOL
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (35)

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, Issue 154/10, 2021, Page(s) 104110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0045572

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

Author(s): 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,
Published in: Journal of the American Chemical Society, Issue 146, 2024, Page(s) 4134-4143, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c13046

Chemistry without the Born–Oppenheimer approximation

Author(s): Federica Agostini; Basile F. E. Curchod
Published in: Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences, Issue 1, 2022, Page(s) 20200375, ISSN 1364-503X
Publisher: Royal Society of London
DOI: 10.1098/rsta.2020.0375

Probing the sensitivity of ab initio multiple spawning to its parameters

Author(s): Yorick Lassmann, Basile F. E. Curchod
Published in: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Publisher: Springer
DOI: 10.1007/s00214-023-03004-w

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

Author(s): Jiří Janoš, Petr Slavíček, Basile F. E. Curchod
Published in: The Journal of Physical Chemistry Letters, Issue 15, 2024, Page(s) 10614-10622, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02549

A molecular perspective on Tully models for nonadiabatic dynamics

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

Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

Author(s): 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
Published in: Nature Chemistry, Issue 16, 2024, Page(s) 499-505, ISSN 1755-4330
Publisher: Nature Publishing Group
DOI: 10.1038/s41557-023-01420-w

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

Author(s): Antonio Prlj, Daniel Hollas, Basile F. E. Curchod
Published in: Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.3c02333

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

Author(s): Yorick Lassmann; Daniel Hollas; Basile F. E. Curchod
Published in: Journal of Physical Chemistry Letters, 2023, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c03295

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

Author(s): Daniel Hollas, Basile F. E. Curchod
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 8580-8590, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c05174

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, Issue 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, Issue 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

On the Wavelength-Dependent Photochemistry of the Atmospheric Molecule CF₃COCl

Author(s): Jiří Janoš, Ivo S. Vinklárek, Jozef Rakovský, Deb Pratim Mukhopadhyay, Basile F. E. Curchod, Michal Fárník, Petr Slavíček
Published in: ACS Earth and Space Chemistry, Issue 7, 2023, Page(s) 2275-2286, ISSN 2472-3452
Publisher: ACS
DOI: 10.1021/acsearthspacechem.3c00196

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, Issue 125/16, 2021, Page(s) 3473-3488, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.1c01260

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

Author(s): Lewis Hutton, Basile F. E. Curchod
Published in: ChemPhotoChem, Issue 6, 2023, ISSN 2367-0932
Publisher: Chemistry Europe
DOI: 10.1002/cptc.202200151

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, Issue 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, Issue 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

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

Author(s): 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
Published in: Atmospheric Chemistry and Physics, 2023, ISSN 1680-7324
Publisher: Copernicus Publ.
DOI: 10.5194/acp-23-7767-2023

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

Author(s): Lea M. Ibele, Eduarda Sangiogo Gil, Basile F. E. Curchod, Federica Agostini
Published in: The Journal of Physical Chemistry Letters, Issue 14, 2023, Page(s) 11625-11631, ISSN 1948-7185
Publisher: 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

Author(s): Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas, Petr Slavíček, Basile F. E. Curchod
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: 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

Author(s): Michael N. R. Ashfold, Basile F. E. Curchod, Daniel Hollas, Jie Ma, Yuri A. Mankelevich
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 10884-10905, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c05787

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Author(s): Basile F. E. Curchod, Andrew J. Orr-Ewing
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 6613-6635, ISSN 1089-5639
Publisher: 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)

Author(s): Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Published in: The Journal of Chemical Physics, Issue 159, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0176140

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

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

AIMSWISS— Ab initio multiple spawning with informed stochastic selections

Author(s): Yorick Lassmann, Basile F. E. Curchod
Published in: The Journal of Chemical Physics, Issue 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, Issue 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., Issue 155, 2022, Page(s) 174119, ISSN 0021-9606
Publisher: 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

Author(s): Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 5314-5320, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c02503

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., Issue 6, 2022, Page(s) 207–217, ISSN 2472-3452
Publisher: ACS
DOI: 10.1021/acsearthspacechem.1c00355

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

Author(s): Emanuele Marsili, Basile F. E. Curchod
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 996-1008, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.3c07016

A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal

Author(s): Emanuele Marsili; Antonio Prlj; Basile F. E. Curchod
Published in: Journal of Physical Chemistry A, 2022, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.2c03783