Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-d]imidazole-anthraquinone in the solid state

Huixue Li, Xiaofeng Wang, Kun Yuan, Lingling Lv and Zhifeng Li

Phys. Chem. Chem. Phys., 2021, 23, 20218
DOI: 10.1039/D1CP00578B

TADF: Enabling luminescent copper(i) coordination compounds for light-emitting electrochemical cells

Catherine E. Housecroft and Edwin C. Constable

J. Mater. Chem. C, 2022, 10, 4456
DOI: 10.1039/D1TC04028F

Thermally activated delayed fluorescence of a Ir(iii) complex: absorption and emission properties, nonradiative rates, and mechanism

Ling-Ya Peng, Zi-Wen Li, Guang-Ning Pan, Wen-Kai Chen, Yuan-Jun Gao and Ganglong Cui

Phys. Chem. Chem. Phys., 2023, 25, 6454
DOI: 10.1039/D2CP05577E

Smart-responsive luminescence and VOC sensing application of a copper(i) cluster with a novel P2CuI2CuN2 core

Ze-Qi Dai, Li Song, Jun-Er Chen, Ding-Feng Jin, Hong-Xiao Jin, Xiao-Lin Guo, Hang-Yan Shen and Wen-Xiang Chai

J. Mater. Chem. C, 2025, 13, 7234
DOI: 10.1039/D4TC05038J

Theoretical perspective on the luminescence mechanism of a hybridized local and charge transfer state emitter with aggregation induced emission: a QM/MM study

Yuanyuan Xu, Xingguo Gao, Jiancai Leng and Jianzhong Fan

CrystEngComm, 2021, 23, 3582
DOI: 10.1039/D1CE00223F

Photoluminescence of ligand-protected gold nanoclusters: progress in experimental and theoretical studies

Kang Li, Pu Wang and Yong Pei

Chem. Sci., 2026, 17, 6907
DOI: 10.1039/D6SC00001K

Theoretical studies on boron dimesityl-based thermally activated delayed fluorescence organic emitters: excited-state properties and mechanisms

Xin-Wei Sun, Ling-Ya Peng, Yuan-Jun Gao, Jin-Ting Ye and Ganglong Cui

New J. Chem., 2022, 46, 15678
DOI: 10.1039/D2NJ02516G

A QM/MM study on through space charge transfer-based thermally activated delayed fluorescence molecules in the solid state

Haipei Zou, Yuying Ma, Huanling Liu, Qingfang Mu, Kai Zhang, Yuzhi Song, Lili Lin, Chuan-Kui Wang and Jianzhong Fan

J. Mater. Chem. C, 2022, 10, 517
DOI: 10.1039/D1TC05159H

Understanding the luminescence properties of Cu(i) complexes: a quantum chemical perusal

Nora Lüdtke, Jelena Föller and Christel M. Marian

Phys. Chem. Chem. Phys., 2020, 22, 23530
DOI: 10.1039/D0CP04654J

QM/MM studies on luminescence mechanism of dinuclear copper iodide complexes with thermally activated delayed fluorescence

Qian Wang, Yuan-Jun Gao, Ting-Ting Zhang, Juan Han and Ganglong Cui

RSC Adv., 2019, 9, 20786
DOI: 10.1039/C9RA02256B

Combining machine learning and quantum chemical calculations for high-throughput virtual screening of thermally activated delayed fluorescence molecular materials: the impact of selection strategy and structural mutations

Chunyun Tu, Weijiang Huang, Sheng Liang, Kui Wang, Qin Tian and Wei Yan

RSC Adv., 2022, 12, 30962
DOI: 10.1039/D2RA05643G

Mechanism study of TADF and phosphorescence in dinuclear copper (I) molecular crystal using QM/MM combined with an optimally tuned range-separated hybrid functional

Lingling Lv, Kun Yuan, Changdai Si, Guofang Zuo and Yongcheng Wang

Organic Electronics, 2020, 81, 105667
DOI: 10.1016/j.orgel.2020.105667

Roles of Molecular Spatial Arrangement in Exciton Energy Transfer in Organic Light-Emitting Diodes: A Theoretical Study

Xin Jiang, Jingran Gao, Shengyao Huang, Kunsheng Zhang, Limei Tang, Ming Li, Rongxing He and Wei Shen

J. Phys. Chem. C, 2023, 127, 5950
DOI: 10.1021/acs.jpcc.2c08165

QM/MM Studies on Thermally Activated Delayed Fluorescence of a Dicopper Complex in the Solid State

Ling-Ya Peng, Wen-kai Chen, Zi-Wen Li, Yuan-Jun Gao and Ganglong Cui

J. Phys. Chem. C, 2021, 125, 27372
DOI: 10.1021/acs.jpcc.1c08138

A 1D stepped coordination polymer based on Cu4I4 units for X-ray imaging over a broad temperature range

Ji-Hui Jia, Xiang-Long Hu, Dong Liang, Qianting Wang, Rong Zhang and Can-Zhong Lu

Chemical Engineering Journal, 2026, 177390
DOI: 10.1016/j.cej.2026.177390

QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments

Zi-Wen Li, Ling-Ya Peng, Xiu-Fang Song, Yuan-Jun Gao and Ganglong Cui

Chinese Journal of Chemical Physics, 2023, 36, 175
DOI: 10.1063/1674-0068/cjcp2201021

Molecular-Level Insight of Cu(I) Complexes with the 7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborate Ligand as a Thermally Activated Delayed Fluorescence Emitter: Luminescent Mechanism and Design Strategy

Teng-Fei He, Ai-Min Ren, Yuan-Nan Chen, Xue-Li Hao, Lu Shen, Bo-Hua Zhang, Tong-Shun Wu, Hong-Xing Zhang and Lu-Yi Zou

Inorg. Chem., 2020, 59, 12039
DOI: 10.1021/acs.inorgchem.0c00980

Theoretical Study on the Light-Emitting Mechanism of Multifunctional Thermally Activated Delayed Fluorescence Molecules

Kai Zhang, Qun Zhang, Muzhen Li, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang and Lili Lin

J. Phys. Chem. C, 2022, 126, 2437
DOI: 10.1021/acs.jpcc.1c10612

Investigation of Conversion and Decay Processes in Thermally Activated Delayed Fluorescence Copper(I) Molecular Crystal: Theoretical Estimations from an ONIOM Approach Combined with the Tuned Range-Separated Density Functional Theory

Lingling Lv, Kun Yuan, Yuancheng Zhu, Guofang Zuo and Yongcheng Wang

J. Phys. Chem. A, 2019, 123, 2080
DOI: 10.1021/acs.jpca.9b00321

Overcoming the Spin-Orbit Coupling Limitation: Cooperative Singlet-Triplet Energy Gap and Reorganization Energy Engineering for High-Efficiency Thermally Activated Delayed Fluorescence in Carbene-Cu(I)-Amide Systems

Tengfei He, Zihan Zhang, Lifang Yin, Yi Zhao, Mengnan Zhao, Qiang Gao, Yajun Yin, Yufei Yang, Tongshun Wu and Luyi Zou

Chem. Res. Chin. Univ., 2025, 41, 1133
DOI: 10.1007/s40242-025-5163-0

Room-Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in the Pd Complex: Mechanism and Dual Upconversion Channels

Zi-Wen Li, Ling-Ya Peng, Xiu-Fang Song, Wen-Kai Chen, Yuan-Jun Gao, Wei-Hai Fang and Ganglong Cui

J. Phys. Chem. Lett., 2021, 12, 5944
DOI: 10.1021/acs.jpclett.1c01558

Thermally Activated Delayed Fluorescence Mechanism of a Bicyclic “Carbene–Metal–Amide” Copper Compound: DFT/MRCI Studies and Roles of Excited-State Structure Relaxation

Xiu-Fang Song, Zi-Wen Li, Wen-Kai Chen, Yuan-Jun Gao and Ganglong Cui

Inorg. Chem., 2022, 61, 7673
DOI: 10.1021/acs.inorgchem.1c03603

Thermally Activated Delayed Fluorescence of a Pyromellitic Diimide Derivative in the Film Environment Investigated by Combined QM/MM and MS-CASPT2 Methods

Xin-Wei Sun, Ling-Ya Peng, Yuan-Jun Gao, Qiu Fang and Ganglong Cui

J. Phys. Chem. A, 2022, 126, 4176
DOI: 10.1021/acs.jpca.2c02145

Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs

Perumal Venkatesan, Margarita Cerón, Enrique Pérez-Gutiérrez, Subbiah Thamotharan, Fernando Robles, Paulina Ceballos and M. Judith Percino

Journal of Molecular Structure, 2020, 1210, 128016
DOI: 10.1016/j.molstruc.2020.128016

Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design

Yuying Ma, Kai Zhang, Yuchen Zhang, Yuzhi Song, Lili Lin, Chuan-Kui Wang and Jianzhong Fan

J. Phys. Chem. A, 2021, 125, 175
DOI: 10.1021/acs.jpca.0c08994

Theoretical perspective for substitution effect on luminescent properties of through space charge transfer-based thermally activated delayed fluorescence molecules

Haipei Zou, Huanling Liu, Qingfang Mu, Kai Zhang, Yuzhi Song, Lili Lin, Yuanyuan Xu, Chuan-Kui Wang and Jianzhong Fan

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 285, 121899
DOI: 10.1016/j.saa.2022.121899

Predicting Excited-State and Luminescence Properties of a Cyclometalated Iridium(III) Complex: Quantum Mechanics/Molecular Mechanics Study

Yuan-Jun Gao, Ting-Ting Zhang and Wen-Kai Chen

J. Phys. Chem. C, 2021, 125, 5670
DOI: 10.1021/acs.jpcc.0c09464

Effect of number of donor–acceptor repeat units and macrocyclic configuration on excited state properties in TADF emitters: A multiscale theoretical study

Meiqi Liu, Baoming Hou, Yuheng Li, Yuyu Pan and Bing Yang

Computational and Theoretical Chemistry, 2024, 1231, 114414
DOI: 10.1016/j.comptc.2023.114414

Insights on isomeric emitters with thermally activated delayed fluorescence: Comparison between solvent and crystal state

Kai Zhang, Xiaofei Wang, Qun Zhang, Zhimin Wu, Xiaofang Li, Qingfang Mu, Jianzhong Fan, Chuan-Kui Wang and Lili Lin

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 278, 121328
DOI: 10.1016/j.saa.2022.121328

Tetrahedral Cu(I) Complexes for Thermally Activated Delayed Fluorescence: A Density Functional Benchmark Study with QM/MM Models

Toni Eskelinen and Antti J. Karttunen

Inorg. Chem., 2025, 64, 9150
DOI: 10.1021/acs.inorgchem.5c00761

First Hyperpolarizabilities of Intramolecular Charge-Transfer Architectures Based on Acenaphthene Derivatives in Gas, Solution, and Solid States

Jin-Ting Ye, Xing-Yi Chen and Yong-Qing Qiu

J. Phys. Chem. A, 2022, 126, 7432
DOI: 10.1021/acs.jpca.2c04380

Thermally activated delayed fluorescence: A critical assessment of environmental effects on the singlet–triplet energy gap

Rama Dhali, D. K. Andrea Phan Huu, Francesca Terenziani, Cristina Sissa and Anna Painelli

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0042058

Theoretical studies on excited‐state properties and luminescence mechanism of a Carbene–Metal–Amide Au(I) complex with thermally activated delayed fluorescence

Xin‐Wei Sun, Ling‐Ya Peng, Yuan‐Jun Gao, Jin‐Ting Ye and Ganglong Cui

J Chinese Chemical Soc, 2023, 70, 680
DOI: 10.1002/jccs.202200193

Self-Consistent Quantum Mechanics/Embedded Charge Study on Aggregation-Enhanced Delayed Fluorescence of Cu(I) Complexes: Luminescence Mechanism and Molecular Design Strategy

Yun-Li Zhang, Teng-Fei He, Zi-Kang Zhao, Ao Shen, Qiang Gao, Ai-Min Ren, Zhong-Min Su, Hui Li, Hui-Ying Chu and Lu-Yi Zou

Inorg. Chem., 2023, 62, 7753
DOI: 10.1021/acs.inorgchem.3c00383