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

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

2014

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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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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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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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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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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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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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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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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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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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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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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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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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Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (35), p.7400-7409

2023

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Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

The Journal of chemical physics, 2016-11, Vol.145 (19), p.191104-191104

2016

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Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

The Journal of chemical physics, 2021-03, Vol.154 (10), p.104110-104110

2021

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A Theoretical Perspective on the Photochemistry of Boron–Nitrogen Lewis Adducts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-02, Vol.128 (6), p.996-1008

2024

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Probing the sensitivity of ab initio multiple spawning to its parameters

Theoretical chemistry accounts, 2023, Vol.142 (8), p.66-66, Article 66

2023

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Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawning

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174119-174119

2021

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CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects

The European physical journal. B, Condensed matter physics, 2018-07, Vol.91 (7), p.1-12, Article 168

2018

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Ab Initio Nonadiabatic Quantum Molecular Dynamics

FIrpic: archetypal blue phosphorescent emitter for electroluminescence

A molecular perspective on Tully models for nonadiabatic dynamics

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

Different flavors of nonadiabatic molecular dynamics

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

AIMSWISS—Ab initio multiple spawning with informed stochastic selections

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

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

A Photochemical Reaction in Different Theoretical Representations

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

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

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

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

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

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

Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables

Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

A Theoretical Perspective on the Photochemistry of Boron–Nitrogen Lewis Adducts

Probing the sensitivity of ab initio multiple spawning to its parameters

Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawning

CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects

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