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Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

Nano letters, 2017-10, Vol.17 (10), p.6435-6442

2017

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The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications

The Journal of chemical physics, 2024-06, Vol.160 (23)

2024

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Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics

The journal of physical chemistry letters, 2011-07, Vol.2 (13), p.1506-1509

2011

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Analysis of bath motion in MM-SQC dynamics via dimensionality reduction approach: Principal component analysis

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094122

2021

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Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (22), p.8137-8146

2012

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Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7641-7650

2016

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Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics

The Journal of chemical physics, 2019-04, Vol.150 (16), p.164126-164126

2019

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Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

Angewandte Chemie (International ed.), 2011-07, Vol.50 (30), p.6864-6867

International ed. in English, 2011

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Effect of Temperature on Photoisomerization Dynamics of a Newly Designed Two-Stroke Light-Driven Molecular Rotary Motor

International journal of molecular sciences, 2022-08, Vol.23 (17), p.9694

2022

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Porous graphdiyne applied for sodium ion storage

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (5), p.2045-2051

2017

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The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation

The journal of physical chemistry letters, 2015-02, Vol.6 (3), p.540-548

2015

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“Watching” the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (6), p.1240-1249

2017

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On-the-fly simulation of time-resolved fluorescence spectra and anisotropy

The Journal of chemical physics, 2024-03, Vol.160 (10)

2024

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Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules

Scientific data, 2024-08, Vol.11 (1), p.948-12, Article 948

2024

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QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution

Chemphyschem, 2011-07, Vol.12 (10), p.1989-1998

2011

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Design and Nonadiabatic Photoisomerization Dynamics Study of a Three-Stroke Light-Driven Molecular Rotary Motor

International journal of molecular sciences, 2022-03, Vol.23 (7), p.3908

2022

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The role of the charge-transfer states in the ultrafast excitonic dynamics of the DTDCTB dimers embedded in a crystal environment

Chemical physics, 2018-11, Vol.515, p.603-613

2018

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Photoinduced Nonadiabatic Dynamics of 9H-Guanine

Chemphyschem, 2009-06, Vol.10 (8), p.1225-1229

2009

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Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (29), p.19168-19177

2017

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Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

Journal of chemical theory and computation, 2011-07, Vol.7 (7), p.2189-2199

2011

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The Effects of Methoxylated Isoindigo on the Optical and Charge Transport Properties of the Corresponding Polymers

Macromolecular materials and engineering, 2023-07, Vol.308 (7), p.n/a

2023

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Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11711-11724

2013

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Significant impact of deprotonated status on the photoisomerization dynamics of bacteriophytochrome chromophore

Chinese chemical letters, 2023-07, Vol.34 (7), p.107850, Article 107850

2023

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Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model

The journal of physical chemistry. B, 2013-12, Vol.117 (50), p.15976-15986

2013

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An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1360-1374

2015

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Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications

Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics

Analysis of bath motion in MM-SQC dynamics via dimensionality reduction approach: Principal component analysis

Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex

Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

Effect of Temperature on Photoisomerization Dynamics of a Newly Designed Two-Stroke Light-Driven Molecular Rotary Motor

Porous graphdiyne applied for sodium ion storage

The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation

“Watching” the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor

On-the-fly simulation of time-resolved fluorescence spectra and anisotropy

Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules

QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution

Design and Nonadiabatic Photoisomerization Dynamics Study of a Three-Stroke Light-Driven Molecular Rotary Motor

The role of the charge-transfer states in the ultrafast excitonic dynamics of the DTDCTB dimers embedded in a crystal environment

Photoinduced Nonadiabatic Dynamics of 9H-Guanine

Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

The Effects of Methoxylated Isoindigo on the Optical and Charge Transport Properties of the Corresponding Polymers

Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions

Significant impact of deprotonated status on the photoisomerization dynamics of bacteriophytochrome chromophore

Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

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