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Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
Xing Gao
,
Shuming Bai
,
Daniele Fazzi
,
Thomas Niehaus
,
Mario Barbatti
,
et al.
Journal articles
hal-02288755v1
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Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics
Daniele Fazzi
,
Mario Barbatti
,
Walter Thiel
Journal articles
hal-02288606v1
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Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics
Daniele Fazzi
,
Mario Barbatti
,
Walter Thiel
Journal articles
hal-01415151v1
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Nonadiabatic Excited-State Dynamics with Machine Learning
Pavlo O Dral
,
Mario Barbatti
,
Walter Thiel
Journal of Physical Chemistry Letters, 2018, 9 (19), pp.5660-5663
Journal articles
hal-01965451v1
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Nonadiabatic dynamics simulations of photoexcited urocanic acid
Deniz Tuna
,
Lasse Spörkel
,
Mario Barbatti
,
Walter Thiel
Chemical Physics, 2018, 515, pp.521-534
Journal articles
hal-01965450v1
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Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers
Daiana T. Mancini
,
Kakali Sen
,
Mario Barbatti
,
Walter Thiel
,
Teodorico C. Ramalho
Journal articles
istex
hal-01415155v1
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Description of Conical Intersections with Density Functional Methods
Miquel Huix-Rotllant
,
Alexander Nikiforov
,
Walter Thiel
,
Michael Filatov
Ferré, N. and Filatov, M. and HuixRotllant, M. Density-Functional Methods for Excited States, 368, pp.445--476, 2016
Book sections
hal-01415148v1
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Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces
Daniele Fazzi
,
Mario Barbatti
,
Walter Thiel
Journal articles
hal-02288766v1
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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Alexander Nikiforov
,
José A. Gámez
,
Walter Thiel
,
Miquel Huix-Rotllant
,
Michael Filatov
Journal articles
hal-01415166v1
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