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FIrpic: archetypal blue phosphorescent emitter for electroluminescence

Dalton transactions : an international journal of inorganic chemistry, 2015-05, Vol.44 (18), p.8318-8329

2015

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Ab Initio Nonadiabatic Quantum Molecular Dynamics

Chemical reviews, 2018-04, Vol.118 (7), p.3305-3336

2018

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Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes

Inorganic chemistry, 2012-01, Vol.51 (1), p.215-224

2012

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Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron

Nature communications, 2022-02, Vol.13 (1), p.937-937, Article 937

2022

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Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

The journal of physical chemistry letters, 2015-01, Vol.6 (1), p.13-21

2015

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An exact factorization perspective on quantum interferences in nonadiabatic dynamics

The Journal of chemical physics, 2016-07, Vol.145 (3), p.034103-034103

2016

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Different flavors of nonadiabatic molecular dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2019-09, Vol.9 (5), p.e1417-n/a

2019

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Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

Nature communications, 2020-06, Vol.11 (1), p.2827-2827, Article 2827

2020

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A molecular perspective on Tully models for nonadiabatic dynamics

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (27), p.15183-15196

2020

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On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

The Journal of chemical physics, 2013-05, Vol.138 (18), p.184112-184112

2013

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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

The journal of physical chemistry. B, 2013-10, Vol.117 (40), p.12189-12201

2013

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Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

Angewandte Chemie (International ed.), 2013-08, Vol.52 (33), p.8731-8735

International ed. in English, 2013

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Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

Inorganic chemistry, 2012-01, Vol.51 (2), p.799-811

2012

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Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers

Nature chemistry, 2014-03, Vol.6 (3), p.242-247

2014

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Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Chemphyschem, 2013-05, Vol.14 (7), p.1314-1340

2013

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On the Dynamics through a Conical Intersection

The journal of physical chemistry letters, 2017-02, Vol.8 (4), p.831-837

2017

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A walk through the approximations of ab initio multiple spawning

The Journal of chemical physics, 2018-04, Vol.148 (13), p.134110-134110

2018

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Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (8), p.3231-3236

2011

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (16), p.3582-3591

2019

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AIMSWISS—Ab initio multiple spawning with informed stochastic selections

The Journal of chemical physics, 2021-06, Vol.154 (21), p.211106-211106

2021

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Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (23), p.12945-12949

2021

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On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

The Journal of chemical physics, 2023-12, Vol.159 (21)

2023

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A Photochemical Reaction in Different Theoretical Representations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (7), p.1263-1281

2022

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On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds

The journal of physical chemistry letters, 2020-07, Vol.11 (14), p.5418-5425

2020

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Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.3852-3862

2021

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FIrpic: archetypal blue phosphorescent emitter for electroluminescence

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes

Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

An exact factorization perspective on quantum interferences in nonadiabatic dynamics

Different flavors of nonadiabatic molecular dynamics

Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

A molecular perspective on Tully models for nonadiabatic dynamics

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

On the Dynamics through a Conical Intersection

A walk through the approximations of ab initio multiple spawning

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

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

AIMSWISS—Ab initio multiple spawning with informed stochastic selections

Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

A Photochemical Reaction in Different Theoretical Representations

On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds

Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics

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