Thermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates

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

(2020) Weitang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Stiff-stilbene derivatives as new bright fluorophores with aggregation-induced emission

(2019) Ya-Hang Wu et al.   Science China-Chemistry

Aggregation-induced emission: a coming-of-age ceremony at the age of eighteen

(2019) Jie Yang et al.   Science China-Chemistry

TD-DFT insights into the sensing potential of the luminescent covalent organic framework for indoor pollutant formaldehyde

(2019) Manzoor Hussain et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

LCOFs: Role of the excited state hydrogen bonding in the detection for nitro-explosives

(2019) Yao Xu et al.   JOURNAL OF LUMINESCENCE

Exploration of the basic reactant in CO2 photoreduction: New insights from photophysics and photochemistry

(2019) Duanhui Si et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

The theory of thermally activated delayed fluorescence for organic light emitting diodes

(2018) T. J. Penfold et al.   CHEMICAL COMMUNICATIONS

Spin-Vibronic Mechanism for Intersystem Crossing

(2018) Thomas J. Penfold et al.   CHEMICAL REVIEWS

Photophysical and photochemical insights into the photodegradation of sulfapyridine in water: A joint experimental and theoretical study

(2018) Heming Zhang et al.   CHEMOSPHERE

Excited State Properties of a Thermally Activated Delayed Fluorescence Molecule in Solid Phase Studied by Quantum Mechanics/Molecular Mechanics Method

(2018) Jianzhong Fan et al.   Journal of Physical Chemistry C

General Approach To Compute Phosphorescent OLED Efficiency

(2018) Xu Zhang et al.   Journal of Physical Chemistry C

Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature

(2018) Jiajun Ren et al.   Journal of Chemical Theory and Computation

Roles of Long-Range Hopping, Quantum Nuclear Effect, and Exciton Delocalization in Exciton Transport in Organic Semiconductors: A Multiscale Study

(2018) Yuqian Jiang et al.   Journal of Physical Chemistry C

Electroluminescent Mechanism of Thermally Activated Delayed Fluorescence Emitters: Conformational Effect

(2018) Lili Lin et al.   Journal of Physical Chemistry C

Highly sensitive switching of solid-state luminescence by controlling intersystem crossing

(2018) Weijun Zhao et al.   Nature Communications

A facile strategy for realizing room temperature phosphorescence and single molecule white light emission

(2018) Jianguo Wang et al.   Nature Communications

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

(2018) Huili Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of electronically excited state hydrogen bonding on luminescent covalent organic framework: a TD-DFT investigation

(2018) Manzoor Hussain et al.   MOLECULAR PHYSICS

The oxygen sensing mechanism of a trifluoromethyl-substituted cyclometalated platinum(II) complex

(2018) Yu Ning et al.   Computational and Theoretical Chemistry

Photophysical and photochemical insights of the photodegradation of norfloxacin: The rate-limiting step and the influence of Ca2+ ion

(2018) Heming Zhang et al.   CHEMOSPHERE

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

(2017) Zikai He et al.   Nature Communications

Excited state properties of non-doped thermally activated delayed fluorescence emitters with aggregation-induced emission: a QM/MM study

(2017) Jianzhong Fan et al.   Journal of Materials Chemistry C

The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules

(2016) Jamie Gibson et al.   CHEMPHYSCHEM

Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations

(2016) Huili Ma et al.   Journal of Physical Chemistry Letters

Using the isotope effect to probe an aggregation induced emission mechanism: theoretical prediction and experimental validation

(2016) Tian Zhang et al.   Chemical Science

Quantitative prediction of photoluminescence quantum yields of phosphors from first principles

(2016) D. Escudero   Chemical Science

Understanding the efficiency drooping of the deep blue organometallic phosphors: a computational study of radiative and non-radiative decay rates for triplets

(2016) Qian Peng et al.   Journal of Materials Chemistry C

Rational Molecular Design for Achieving Persistent and Efficient Pure Organic Room-Temperature Phosphorescence

(2016) Weijun Zhao et al.   Chem

Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal

(2015) Tian Zhang et al.   Journal of Physical Chemistry C

A sensor for formaldehyde detection: luminescent metal–organic framework [Zn2(H2L)(2,2′-bpy)2(H2O)]n

(2015) Zhengyan Zhao et al.   RSC Advances

Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study

(2014) Tian Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlation Function Formalism for Triplet Excited State Decay: Combined Spin–Orbit and Nonadiabatic Couplings

(2012) Qian Peng et al.   Journal of Chemical Theory and Computation

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

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

(2010) Yingli Niu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes

(2009) Tissa Sajoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene

(2009) Guangjun Nan et al.   PHYSICAL REVIEW B

Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect

(2008) YingLi Niu et al.   Science in China. Series B, Chemistry