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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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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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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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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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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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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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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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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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Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies

The journal of physical chemistry letters, 2017-11, Vol.8 (22), p.5559-5565

2017

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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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When the exact factorization meets conical intersections

The European physical journal. B, Condensed matter physics, 2018-07, Vol.91 (7), p.1-11, Article 141

2018

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1 – 25 von 2.088

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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

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

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

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

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

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

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

Probing the sensitivity of ab initio multiple spawning to its parameters

Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies

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

When the exact factorization meets conical intersections

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