Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes

Evgeny Posenitskiy, Mathias Rapacioli, Bruno Lepetit, Didier Lemoine and Fernand Spiegelman

Phys. Chem. Chem. Phys., 2019, 21, 12139
DOI: 10.1039/C9CP00603F

Energy partitioning and spin–orbit effects in the photodissociation of higher chloroalkanes

Ivo S. Vinklárek, Jiří Suchan, Jozef Rakovský, Kamila Moriová, Viktoriya Poterya, Petr Slavíček and Michal Fárník

Phys. Chem. Chem. Phys., 2021, 23, 14340
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Simulations of photoinduced processes with the exact factorization: state of the art and perspectives

Lea Maria Ibele, Eduarda Sangiogo Gil, Evaristo Villaseco Arribas and Federica Agostini

Phys. Chem. Chem. Phys., 2024, 26, 26693
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Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH3ONO2) by on-the-fly surface hopping simulation

Juanjuan Zhang, Jiawei Peng, Deping Hu and Zhenggang Lan

Phys. Chem. Chem. Phys., 2021, 23, 25597
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(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments

Evgenii Titov, Tristan Kopp, Joscha Hoche, Alexander Humeniuk and Roland Mitrić

Phys. Chem. Chem. Phys., 2022, 24, 12136
DOI: 10.1039/D2CP00586G

Investigating photodynamics of nucleobase–water systems

Haseena Sheik, Luca Grisanti, Tea Ostojić, Chaiyaporn Lakmuang, Barbara Rossi and Antonio Prlj

Phys. Chem. Chem. Phys., 2025, 27, 18112
DOI: 10.1039/D5CP02344K

Capturing the interplay between spin–orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes

Theo Keane, Thomas W. Rees, Etienne Baranoff and Basile F. E. Curchod

J. Mater. Chem. C, 2019, 7, 6564
DOI: 10.1039/C8TC06403B

Dynamics of benzene excimer formation from the parallel-displaced dimer

Thiago Messias Cardozo, Andre Pessoa Galliez, Itamar Borges, Felix Plasser, Adelia J. A. Aquino, Mario Barbatti and Hans Lischka

Phys. Chem. Chem. Phys., 2019, 21, 13916
DOI: 10.1039/C8CP06354K

Machine learning for nonadiabatic molecular dynamics: best practices and recent progress

Carolin Müller, Štěpán Sršeň, Brigitta Bachmair, Rachel Crespo-Otero, Jingbai Li, Sascha Mausenberger, Max Pinheiro, Graham Worth, Steven A. Lopez and Julia Westermayr

Chem. Sci., 2025, 16, 17542
DOI: 10.1039/D5SC05579B

Validating fewest-switches surface hopping in the presence of laser fields

Moritz Heindl and Leticia González

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0044807

Factors promoting hot-exciton formation during charge recombination in organic thin films

Thomas Pope and Thomas Penfold

Phys. Rev. Applied, 2023, 20
DOI: 10.1103/PhysRevApplied.20.044046

AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Daniel Hollas and Basile F. E. Curchod

J. Phys. Chem. A, 2024, 128, 8580
DOI: 10.1021/acs.jpca.4c05174

Excited-State Molecular Dynamics Triggered by Light Pulses—Ab Initio Multiple Spawning vs Trajectory Surface Hopping

Benoit Mignolet and Basile F. E. Curchod

J. Phys. Chem. A, 2019, 123, 3582
DOI: 10.1021/acs.jpca.9b00940

On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound

Xu Kang, Yifei Zhu, Juanjuan Zhang, Chao Xu and Zhenggang Lan

Chinese Journal of Chemical Physics, 2023, 36, 561
DOI: 10.1063/1674-0068/cjcp2211171

Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee, Marta Monti, Bálint Aradi, Michael A. Sentef, Thomas A. Niehaus and Ali Hassanali

J. Chem. Theory Comput., 2024, 20, 10602
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MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods

Lina Zhang, Sebastian V. Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti and Pavlo O. Dral

J. Chem. Theory Comput., 2024, 20, 5043
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Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner and P. E. Blöchl

The Journal of Chemical Physics, 2022, 156
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Unraveling Solvent and Substituent Effects in the Photodynamics of Light‐Dependent Microtubule Inhibitors for Cancer Phototherapy

Amirhossein Bakhtiiari and Ruibin Liang

J Comput Chem, 2025, 46
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Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost

Jiří Janoš, Petr Slavíček and Basile F. E. Curchod

J. Phys. Chem. Lett., 2024, 15, 10614
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Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum

Štěpán Sršeň, Jaroslav Sita, Petr Slavíček, Vít Ladányi and Dominik Heger

J. Chem. Theory Comput., 2020, 16, 6428
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Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states

Evaristo Villaseco Arribas, Neepa T. Maitra and Federica Agostini

The Journal of Chemical Physics, 2024, 160
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What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm

Jiří Janoš and Petr Slavíček

J. Chem. Theory Comput., 2023, 19, 8273
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Conformational Control of the Photodynamics of a Bilirubin Dipyrrinone Subunit: Femtosecond Spectroscopy Combined with Nonadiabatic Simulations

Jiří Janoš, Dominik Madea, Sadegh Mahvidi, Taufiqueahmed Mujawar, Jakub Švenda, Jiří Suchan, Petr Slavíček and Petr Klán

J. Phys. Chem. A, 2020, 124, 10457
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Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics

Davide Avagliano, Emilio Lorini and Leticia González

Phil. Trans. R. Soc. A., 2022, 380
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Pragmatic Approach to Photodynamics: Mixed Landau–Zener Surface Hopping with Intersystem Crossing

Jiří Suchan, Jiří Janoš and Petr Slavíček

J. Chem. Theory Comput., 2020, 16, 5809
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Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

Davide Avagliano, Matteo Bonfanti, Artur Nenov and Marco Garavelli

J Comput Chem, 2022, 43, 1641
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Initial Conditions for Excited-State Dynamics in Solvated Systems: A Case Study

Ethan R. Curtis, Chey M. Jones and Todd J. Martínez

J. Phys. Chem. B, 2025, 129, 2030
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Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations

Jonathan R. Mannouch and Aaron Kelly

J. Phys. Chem. Lett., 2024, 15, 11687
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Machine Learning for Absorption Cross Sections

Bao-Xin Xue, Mario Barbatti and Pavlo O. Dral

J. Phys. Chem. A, 2020, 124, 7199
DOI: 10.1021/acs.jpca.0c05310

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Léon L. E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle, Aaron Kelly, Jonathan R. Mannouch, Davide Accomasso, Alexander Alijah, Mario Barbatti, Wiem Chebbi, Nadja Došlić, Elliot C. Eklund, Sebastian Fernandez-Alberti, Antonia Freibert, Leticia González, Giovanni Granucci, Federico J. Hernández, Javier Hernández-Rodríguez, Amber Jain, Jiří Janoš, Ivan Kassal, Adam Kirrander, Zhenggang Lan, Henrik R. Larsson, David Lauvergnat, Brieuc Le Dé, Yeha Lee, Neepa T. Maitra, Seung Kyu Min, Daniel Peláez, David Picconi, Zixing Qiu, Umberto Raucci, Patrick Robertson, Eduarda Sangiogo Gil, Marin Sapunar, Peter Schürger, Patrick Sinnott, Sergei Tretiak, Arkin Tikku, Patricia Vindel-Zandbergen, Graham A. Worth, Federica Agostini, Sandra Gómez, Lea M. Ibele and Antonio Prlj

J. Phys. Chem. A, 2025, 129, 7023
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Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method

T.J. Penfold, M. Pápai, K.B. Møller and G.A. Worth

Computational and Theoretical Chemistry, 2019, 1160, 24
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Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Mario Barbatti

J. Chem. Theory Comput., 2020, 16, 4849
DOI: 10.1021/acs.jctc.0c00501

Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study

Carlotta Pieroni, Filippo Becuzzi, Luigi Creatini, Giovanni Granucci and Maurizio Persico

J. Chem. Theory Comput., 2023, 19, 2430
DOI: 10.1021/acs.jctc.3c00024

A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal

Emanuele Marsili, Antonio Prlj and Basile F. E. Curchod

J. Phys. Chem. A, 2022, 126, 5420
DOI: 10.1021/acs.jpca.2c03783

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O. Dral, Giovanni Granucci, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiří Pittner, Felix Plasser, Eduarda Sangiogo Gil and Ljiljana Stojanovic

J. Chem. Theory Comput., 2022, 18, 6851
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Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Antonio Prlj, Emanuele Marsili, Lewis Hutton, Daniel Hollas, Darya Shchepanovska, David R. Glowacki, Petr Slavíček and Basile F. E. Curchod

ACS Earth Space Chem., 2022, 6, 207
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Electronic Spectroscopy and Characterization of the Singly Fluorinated Criegee Intermediate FCHOO

Elizabeth Karlsson, Rawan Rabayah, Tolga N. V. Karsili and Marsha I. Lester

J. Phys. Chem. A, 2025, 129, 8387
DOI: 10.1021/acs.jpca.5c05102

Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models

Peter Schürger, Lea M. Ibele, David Lauvergnat and Federica Agostini

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0252505

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

Lewis Hutton and Basile F. E. Curchod

ChemPhotoChem, 2022, 6
DOI: 10.1002/cptc.202200151

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

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, Anbu Selvam Venkatachalam, Xijie Wang, Matt R. Ware, Stephen P. Weathersby, Kyle Wilkin, Thomas J. A. Wolf, Yanwei Xiong, Jie Yang, Michael N. R. Ashfold, Daniel Rolles and Basile F. E. Curchod

J. Am. Chem. Soc., 2024, 146, 4134
DOI: 10.1021/jacs.3c13046

Pinning Excited State Self-Trapping with All-Benzene Trefoil Knot

Victor M. Freixas, Nicolas Oldani, Laura Alfonso-Hernandez, Dianelys Ondarse-Alvarez, Hassiel Negrin-Yuvero, Johan Fabian Galindo, Sergei Tretiak and Sebastian Fernandez-Alberti

J. Phys. Chem. Lett., 2025, 16, 4228
DOI: 10.1021/acs.jpclett.5c00746

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Basile F. E. Curchod and Andrew J. Orr-Ewing

J. Phys. Chem. A, 2024, 128, 6613
DOI: 10.1021/acs.jpca.4c03481

Sampling initial positions and momenta for nuclear trajectories from quantum mechanical distributions

Yuxuan Yao, William L. Hase, Giovanni Granucci and Maurizio Persico

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0039592

Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations

Jiří Janoš, Petr Slavíček and Basile F. E. Curchod

Acc. Chem. Res., 2025, 58, 261
DOI: 10.1021/acs.accounts.4c00687

Relaxation dynamics through a conical intersection: Quantum and quantum–classical studies

Carlotta Pieroni, Emanuele Marsili, David Lauvergnat and Federica Agostini