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Nonadiabatic dynamics in multidimensional complex potential energy surfaces †
Fábris Kossoski
,
Mario Barbatti
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.
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 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 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 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.
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
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 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.
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 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 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 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
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