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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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Quasi-diabatic propagation scheme for simulating polariton chemistry

The Journal of chemical physics, 2022-11, Vol.157 (19), p.194109-194109

2022

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Nuclear gradient expressions for molecular cavity quantum electrodynamics simulations using mixed quantum-classical methods

The Journal of chemical physics, 2022-09, Vol.157 (10), p.104118-104118

2022

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Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network method

The Journal of chemical physics, 2023-12, Vol.159 (22)

2023

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Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing

Angewandte Chemie (International ed.), 2021-09, Vol.60 (40), p.21918-21926

International ed. in English, 2021

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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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Rigid–Flexible Coupling High Ionic Conductivity Polymer Electrolyte for an Enhanced Performance of LiMn2O4/Graphite Battery at Elevated Temperature

ACS applied materials & interfaces, 2015-03, Vol.7 (8), p.4720-4727

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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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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Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2353-2368

2023

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Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells

Journal of physical chemistry. C, 2015-04, Vol.119 (16), p.8417-8430

2015

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Heavy‐Atom‐Free Room‐Temperature Phosphorescent Rylene Imide for High‐Performing Organic Photovoltaics

Advanced science, 2022-01, Vol.9 (3), p.e2103975-n/a

2022

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Theoretical Insight Into the Ultralong Room-Temperature Phosphorescence of Nonplanar Aromatic Hydrocarbon

Frontiers in chemistry, 2021-09, Vol.9, p.740018-740018

2021

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Treatment of Nonadiabatic Dynamics by On-The-Fly Trajectory Surface Hopping Dynamics

Wuli huaxue xuebao, 2019, Vol.35 (1), p.28-48

2019

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Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation

The journal of physical chemistry letters, 2018-06, Vol.9 (11), p.2725-2732

2018

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Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing

Angewandte Chemie, 2021-09, Vol.133 (40), p.22089-22097

2021

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Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations

The journal of physical chemistry letters, 2023-12, Vol.14 (49), p.11208-11216

2023

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Achieving Pure Green Electroluminescence with CIEy of 0.69 and EQE of 28.2% from an Aza‐Fused Multi‐Resonance Emitter

Angewandte Chemie (International ed.), 2020-09, Vol.59 (40), p.17499-17503

International ed. in English, 2020

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Multi‐Resonance Deep‐Red Emitters with Shallow Potential‐Energy Surfaces to Surpass Energy‐Gap Law

Angewandte Chemie (International ed.), 2021-09, Vol.60 (37), p.20498-20503

International ed. in English, 2021

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On-the-Fly Symmetrical Quasi-Classical Dynamics with Meyer–Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3267-3279

2021

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Study of Adsorption Behavior and Inhibition Mechanism of Mild Steel in Hydrochloric Acid by a Novel Thiadiazole Derivative

Electrochemistry, 2015/04/05, Vol.83(4), pp.262-267

2015

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Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CHONO) by on-the-fly surface hopping simulation

Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (45), p.25597-25611

2021

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Influence of Mode-Specific Excitation on the Nonadiabatic Dynamics of Methyl Nitrate (CH3ONO2)

The journal of physical chemistry letters, 2023-07, Vol.14 (29), p.6542-6549

2023

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Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4611-4623

2017

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Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics

The Journal of chemical physics, 2018-12, Vol.149 (24), p.244104-244104

2018

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

Quasi-diabatic propagation scheme for simulating polariton chemistry

Nuclear gradient expressions for molecular cavity quantum electrodynamics simulations using mixed quantum-classical methods

Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network method

Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing

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

Rigid–Flexible Coupling High Ionic Conductivity Polymer Electrolyte for an Enhanced Performance of LiMn2O4/Graphite Battery at Elevated Temperature

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

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

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells

Heavy‐Atom‐Free Room‐Temperature Phosphorescent Rylene Imide for High‐Performing Organic Photovoltaics

Theoretical Insight Into the Ultralong Room-Temperature Phosphorescence of Nonplanar Aromatic Hydrocarbon

Treatment of Nonadiabatic Dynamics by On-The-Fly Trajectory Surface Hopping Dynamics

Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation

Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing

Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations

Achieving Pure Green Electroluminescence with CIEy of 0.69 and EQE of 28.2% from an Aza‐Fused Multi‐Resonance Emitter

Multi‐Resonance Deep‐Red Emitters with Shallow Potential‐Energy Surfaces to Surpass Energy‐Gap Law

On-the-Fly Symmetrical Quasi-Classical Dynamics with Meyer–Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Study of Adsorption Behavior and Inhibition Mechanism of Mild Steel in Hydrochloric Acid by a Novel Thiadiazole Derivative

Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CHONO) by on-the-fly surface hopping simulation

Influence of Mode-Specific Excitation on the Nonadiabatic Dynamics of Methyl Nitrate (CH3ONO2)

Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping

Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics

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