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18 Results
ANR project: Code decision (reference) : ANR-17-CE05-0005
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Nonadiabatic dynamics in multidimensional complex potential energy surfaces †

Fábris Kossoski , Mario Barbatti
Chemical Science, 2020, ⟨10.1039/d0sc04197a⟩
Journal articles hal-02931944v1
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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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Multireference Approaches for Excited States of Molecules

Hans Lischka , Dana Nachtigallova , Adélia J A Aquino , Peter G. Szalay , Felix Plasser et al.
Chemical Reviews, 2018, 118 (15), pp.7293-7361. ⟨10.1021/acs.chemrev.8b00244⟩
Journal articles hal-01965456v1
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Dynamics of benzene excimer formation from the parallel-displaced dimer

Thiago Messias Cardozo , Andre Pessoa Galliez , Thiago Messias Cardozo , Andre Pessoa Galliez , Itamar Borges et al.
Physical Chemistry Chemical Physics, 2019
Journal articles hal-01965447v1
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Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings

Shuming Bai , Mario Barbatti
Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1503-1513. ⟨10.1021/acs.jctc.8b00923⟩
Journal articles hal-02288617v1
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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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Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst

Ran Liu , Li Yang , Tongtong Yang , Yan Huang , Mario Barbatti et al.
Journal of Physical Chemistry Letters, 2019, pp.5634-5639. ⟨10.1021/acs.jpclett.9b01970⟩
Journal articles hal-02288619v1
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Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

Iakov Polyak , Lewis Hutton , Rachel Crespo-Otero , Mario Barbatti , Peter Knowles et al.
Journal of Chemical Theory and Computation, 2019, 15 (7), pp.3929-3940. ⟨10.1021/acs.jctc.9b00396⟩
Journal articles hal-02288616v1
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The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster

Hans Lischka , Mario Barbatti , Farhan Siddique , Anita Das , Adelia J.A. Aquino et al.
Chemical Physics, 2018, 515, pp.472-479. ⟨10.1016/j.chemphys.2018.07.050⟩
Journal articles hal-01965455v1
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Nuclear Ensemble Approach with Importance Sampling

Fábris Kossoski , Mario Barbatti
Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3173-3183
Journal articles hal-01965459v1
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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Rachel Crespo-Otero , Mario Barbatti
Chemical Reviews, 2018, 118 (15), pp.7026-7068. ⟨10.1021/acs.chemrev.7b00577⟩
Journal articles hal-01965458v1
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The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

Hans Lischka , Ron Shepard , Thomas Müller , Peter G. Szalay , Russell M Pitzer et al.
Journal of Chemical Physics, 2020, 152 (13), pp.134110. ⟨10.1063/1.5144267⟩
Journal articles hal-02612344v1
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Photodetachment of Deprotonated Aromatic Amino Acids: Stability of the dehydrogenated radical depends on deprotonation site

Jennifer Anna Noble , Juan P Aranguren-Abate , Claude Dedonder , Christophe Jouvet , Gustavo Pino et al.
Physical Chemistry Chemical Physics, 2019, ⟨10.1039/c9cp04302k⟩
Journal articles hal-02326935v1
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Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

Abed Mohamadzade , Shuming Bai , Mario Barbatti , Susanne Ullrich
Chemical Physics, 2018, 515, pp.572-579
Journal articles hal-01965453v1
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Promoting Intersystem Crossing of Fluorescent Molecule via Single Functional Group Modification

Ran Liu , Xing Gao , Mario Barbatti , Jun Jiang , Guozhen Zhang et al.
Journal of Physical Chemistry Letters, 2019, 10 (6), pp.1388-1393. ⟨10.1021/acs.jpclett.9b00286⟩
Journal articles hal-02288787v1
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High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes

M. L M Rocco , M. Häming , C. E V de Moura , Mario Barbatti , A. B Rocha et al.
Journal of Physical Chemistry C, 2018, 122 (50), pp.28692-28701. ⟨10.1021/acs.jpcc.8b08945⟩
Journal articles hal-01965448v1
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Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

Vanessa C de Medeiros , Railton B de Andrade , Gessenildo P. Rodrigues , Glauco F Bauerfeldt , Elizete Ventura et al.
Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩
Journal articles hal-01965454v1
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Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies

Shuming Bai , Mario Barbatti
Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16428-16436
Journal articles hal-01965457v1