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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 of Chemical Theory and Computation, 2017, 13 (2), pp.515-524. ⟨10.1021/acs.jctc.6b00915⟩
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 of the American Chemical Society, 2016, 138 (13), pp.4502-4511. ⟨10.1021/jacs.5b13210⟩
Journal articles hal-02288606v1

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

Daniele Fazzi , Mario Barbatti , Walter Thiel
Physical Chemistry Chemical Physics, 2015, 17 (12), pp.7787--7799. ⟨10.1039/c5cp00019j⟩
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

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

Daiana T. Mancini , Kakali Sen , Mario Barbatti , Walter Thiel , Teodorico C. Ramalho
ChemPhysChem, 2015, 16 (16), pp.3444--3449. ⟨10.1002/cphc.201500744⟩
Journal articles istex hal-01415155v1

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 of Physical Chemistry Letters, 2017, 8 (19), pp.4727-4734. ⟨10.1021/acs.jpclett.7b02144⟩
Journal articles hal-02288766v1

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 of Chemical Physics, 2014, 141 (12), pp.124122. ⟨10.1063/1.4896372⟩
Journal articles hal-01415166v1