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Thermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates

Chinese journal of chemistry, 2020-11, Vol.38 (11), p.1223-1232

Shuai, Zhigang

2020

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A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings

Nature communications, 2021-07, Vol.12 (1), p.4260-4260, Article 4260

2021

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Molecular mechanism of aggregation‐induced emission

Aggregate (Hoboken), 2021-10, Vol.2 (5), p.n/a

2021

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Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs

Journal of the American Chemical Society, 2019-01, Vol.141 (2), p.1010-1015

2019

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Computational screen-out strategy for electrically pumped organic laser materials

Nature communications, 2020-09, Vol.11 (1), p.4485-4485, Article 4485

2020

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Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024127-024127

2020

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Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology

National science review, 2017-03, Vol.4 (2), p.224-239

2017

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From Molecular Packing Structures to Electronic Processes: Theoretical Simulations for Organic Solar Cells

Advanced energy materials, 2018-10, Vol.8 (28), p.n/a

2018

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Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

ACS nano, 2011-04, Vol.5 (4), p.2593-2600

2011

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Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

Journal of physical chemistry. C, 2016-09, Vol.120 (38), p.21866-21870

2016

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Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond

The Journal of chemical physics, 2020-08, Vol.153 (8), p.080902-080902

2020

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Abnormal Seebeck effect in doped conducting polymers

Applied physics letters, 2021-03, Vol.118 (12)

2021

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Tuning Thermal Transport in Chain‐Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study

Advanced functional materials, 2017-10, Vol.27 (40), p.n/a

2017

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A general automatic method for optimal construction of matrix product operators using bipartite graph theory

The Journal of chemical physics, 2020-08, Vol.153 (8), p.084118-084118

2020

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Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling

Nature communications, 2023-08, Vol.14 (1), p.5056-5056, Article 5056

2023

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Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG

The Journal of chemical physics, 2021-06, Vol.154 (21), p.214109-214109

2021

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Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule

Journal of physical chemistry. C, 2017-06, Vol.121 (25), p.13448-13456

2017

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White light emission from a single organic molecule with dual phosphorescence at room temperature

Nature communications, 2017-09, Vol.8 (1), p.416-8, Article 416

2017

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

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

International ed. in English, 2021

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MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

Molecular physics, 2018-04, Vol.116 (7-8), p.1078-1090

2018

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Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (30), p.7817-7831

2010

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From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

Chemical Society reviews, 2014-04, Vol.43 (8), p.2662-2679

2014

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Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (12), p.5545-5552

2014

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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

The Journal of chemical physics, 2021-08, Vol.155 (6), p.064107-064107

2021

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Superexchange Induced Charge Transport in Organic Donor–Acceptor Cocrystals and Copolymers: A Theoretical Perspective

Chemistry of materials, 2019-09, Vol.31 (17), p.6424-6434

2019

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Thermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates

A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings

Molecular mechanism of aggregation‐induced emission

Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs

Computational screen-out strategy for electrically pumped organic laser materials

Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes

Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology

From Molecular Packing Structures to Electronic Processes: Theoretical Simulations for Organic Solar Cells

Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond

Abnormal Seebeck effect in doped conducting polymers

Tuning Thermal Transport in Chain‐Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study

A general automatic method for optimal construction of matrix product operators using bipartite graph theory

Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling

Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG

Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule

White light emission from a single organic molecule with dual phosphorescence at room temperature

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

MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

Superexchange Induced Charge Transport in Organic Donor–Acceptor Cocrystals and Copolymers: A Theoretical Perspective

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