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

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

(2017) Qian Peng et al.   Journal of Physical Chemistry C

Theoretical insights on the electroluminescent mechanism of thermally activated delayed fluorescence emitters

(2017) Lili Lin et al.   ORGANIC ELECTRONICS

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

(2017) Zikai He et al.   Nature Communications

Revising Intramolecular Photoinduced Electron Transfer (PET) from First-Principles

(2016) Daniel Escudero   ACCOUNTS OF CHEMICAL RESEARCH

Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates

(2016) Wenqiang Li et al.   ACTA CHIMICA SINICA

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

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

Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi–pi stacking

(2016) Zhiying Ma et al.   Journal of Materials Chemistry C

Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors

(2016) Yuqian Jiang et al.   Nanoscale Horizons

Aggregation-Induced Emission: Together We Shine, United We Soar!

(2015) Ju Mei et al.   CHEMICAL REVIEWS

Application of vibrational correlation formalism to internal conversion rate: Case study of Cun (n = 3, 6, and 9) and H2/Cu3

(2015) Sandro Giuseppe Chiodo et al.   JOURNAL OF CHEMICAL PHYSICS

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

Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials

(2014) Zhigang Shuai et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2014) Zhigang Shuai et al.   CHEMICAL SOCIETY REVIEWS

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

Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex

(2013) Qinghua Shi et al.   ACTA CHIMICA SINICA

Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level

(2013) Zhigang Shuai et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Toward Quantitative Prediction of Charge Mobility in Organic Semiconductors: Tunneling Enabled Hopping Model

(2012) Hua Geng et al.   ADVANCED MATERIALS

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

Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives

(2012) Qunyan Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical design of polythienylenevinylene derivatives for improvements of light-emitting and photovoltaic performances

(2012) Yuqian Jiang et al.   JOURNAL OF MATERIALS CHEMISTRY

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level

(2010) Zhigang Shuai et al.   ADVANCED MATERIALS

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

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

Is there a Au–S bond dipole in self-assembled monolayers on gold?

(2010) LinJun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational methods for design of organic materials with high charge mobility

(2009) Linjun Wang et al.   CHEMICAL SOCIETY REVIEWS

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

(2009) Guangjun Nan et al.   PHYSICAL REVIEW B

The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study

(2009) Ling Tang et al.   Science in China. Series B, Chemistry

Influences of Crystal Structures and Molecular Sizes on the Charge Mobility of Organic Semiconductors: Oligothiophenes

(2008) Xiaodi Yang et al.   CHEMISTRY OF MATERIALS

Effect of the vibronically induced spin-orbit coupling of electronic ππ* states on nonradiative intersystem crossing: Anthracene

(2008) E. A. Gastilovich et al.   OPTICS AND SPECTROSCOPY

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