1. 【辅仁大学】Ru(II)-(双齿环金属化芳香配体)发色团的固有77K磷光特性和计算模型：其相对较低的非辐射速率常数源于发射态和基态之间的低自旋轨道耦合驱动的振动耦合振幅, Inorg. Chem. 2024, DOI: 10.1021/acs.inorgchem.4c03390
2. 苯基邻位连接供-受体的苯并噻唑基二氟化硼化合物空间调控，用于OLED的TADF发光材料（ACS Appl. Mater 2024）, ACS Appl. Mater. Interfaces 2024, DOI: 10.1021/acsami.4c12662
3. 对称性破缺三重激发态增强红色余辉实现普遍余辉读出, Adv. Sci. 2024, 2308897
4. 【国内课题组】高效、低剂量、超快咔唑X射线闪烁器(Advanced Optical Materials 2023)
5. 从分子到器件：预测和验证有机发光二极管中铱荧光粉的光学取向(Chem. Mater. 2022)
6. 【南京邮电大学】在环境条件下准2D钙钛矿薄膜中的光增亮实现高性能发光二极管(Adv. Funct. Mater. 2022)
7. 【国内课题组】双激发态电化学发光机制并用精氨酸修饰黑磷量子点增强发光强度(Nat. Comm. 2022)
8. 【国内课题组】山东大学刘锋《ACS Appl. Mater. Interfaces》封面：两步热注射法制备低缺陷混合卤化物钙钛矿纳米晶
9. 电荷转移态中的自旋轨道耦合(Molecules 2022)
10. 热激子基TADF分子设计的理论探讨(Materials Advances 2022)
11. 揭示不同手性前体分子产生的碳点的光学活性性质(Light: Science & Applications 2022)
12. 【国内课题组】配体壳异构化导致两个Au28纳米团簇的不同荧光起源(J. Phys. Chem. Lett. 2022)
13. 基于高效TADF咔唑金树状聚合物制备出溶液加工型有机电致发光二极管(Chem. Sci. 2021)
14. 【国内课题组】第二激发三重态通过热激活的反向内转换促进了TADF和三重态-三重态湮灭光子上转换(Adv. Opt. Mater. 2022)
15. OLEDs双极性磷光基质材料的XPS和NEXAFS研究
16. 【国内课题组】石墨相氮化碳g-C3N4量子点依赖pH值的光致发光机理研究（Advanced Theory and Simulations 2019）
17. 文献重现：通过DFT预测第三代OLED材料TADF逆向系间窜跃速率 (JACS, 2017)
18. ADF在OLED研究中的理论简介与系列应用
19. OLED方面的部分应用案例I
20. OLED方面的部分应用案例II
21. Os（II）配合物中自旋轨道耦合导致的系间窜越（Phys. Chem. Chem. Phys, 2014)

1. 有机铝络合物能否作为设计高效二极管器件的突出TADF发射体？DFT/TDA仿真研究., Chemical Physics, 2024, 112544
2. 基于2-{[(4-甲基苯基)氨基]亚甲基}-5,5-二甲基环己烷-1,3-二酮的光致发光镧系元素(iii)配位聚合物, New J. Chem., 2024, DOI: 10.1039/D4NJ03444A
3. 有机发光二极管器件用某些磷光铱（III）配合物的电子和光学性质的理论见解, Journal of Organometallic Chemistry, 2024, 123380, DOI: 10.1016/j.jorganchem.2024.123380
4. 蓝色TADF发射器逆向设计的机器学习策略：基于密度泛函理论计算训练激发态特性, 《AI/ML for OLEDs》, Volume55, Issue1, June 2024, Pages 1183-1186
5. 【大连理工大学】电子和结构性质在调节系统间交叉中的关键作用：萘二酰亚胺三联体在热激活延迟荧光应用中的深入研究, J. Phys. Chem. C, 2024, DOI: 10.1021/acs.jpcc.4c02033
6. 几种纯有机TADF材料OLED特性的详细研究, materials today communications, 2024, Volume 39, 108643, DOI: 10.1016/j.mtcomm.2024.108643
7. 热可逆构象对延迟荧光和温度传感的影响, J. Phys. Chem. C 2024, DOIL: 10.1021/acs.jpcc.4c02123
8. 8-羟基喹啉配体与重原子取代基的9-硼芴-9-基和二苯基硼四配位配合物的合成、荧光及其在OLED器件中的应用, Dyes and Pigments, Available online 24 April 2024, 112174, DOI: 10.1016/j.dyepig.2024.112174
9. Pt(II)施主-桥-受主结构的超快激发态非绝热动力学：光学控制的量子方法, J. Phys. Chem. A, 2024, DOI: 10.1021/acs.jpca.4c00646
10. 一些纯有机TADF材料OLED特性的详细研究, materialstoday communications, 2024, DOI: 10.1016/j.mtcomm.2024.108643
11. 由激基复合物形成主体实现的高效近红外OLED和一种新型有机荧光发射器，Advanced Optical Materials，2024，DOI：10.1002/adom.202303131
12. 表现出强多共振蓝色荧光的分子二元体，Bulletin of the Korean Chemical Society，2024，DOI：10.1002/bkcs.12824
13. 钐(III)基配合物圆偏振发光的从头算研究, Physical Chemistry Chemical Physics, 2024

1. 理解小炔基保护金纳米团簇中的配体依赖光致发光机制, J. Phys. Chem. A, 2023, DOI: 10.1021/acs.jpca.3c04644
2. 用RPA近似和σ-泛函计算有机发色团和线性蒽的化学精确单线态三重态能量差值, J. Chem. Phys., 2023, 159, 194105
3. 从DFT计算揭示卤化铜膦染料的延迟荧光机理, Results in Chemistry, 2023, DOI: 10.1016/j.rechem.2023.101201
4. 使用配体控制磷光体纳米带中量子态的位置, Chemical Physics, 2023, DOI: 10.1016/j.chemphys.2023.112106
5. 具有N、O配位配体的发光蓝光发射双（炔基）硼烷化合物, Dyes and Pigments, 2023, DOI: 10.1016/j.dyepig.2023.111722
6. 硼基发色团作为TADF器件中有效分子的光物理性质的计算研究, ChemPhotoChem, 2023, DOI: 10.1002/cptc.202300147
7. Organic light-emitting diode behaviors of some synthesized platinum(II)-based complexes, International Journal of Quantum Chemistry, 2023, DOI: 10.1002/qua.27208
8. 砜基TADF发射极的光物理性质与其结构性质的关系, chemrxiv
9. 【西北工业大学张董伟课题组】高性能苯并噻吩并[3,2-b][1]苯并噻吩基有机半导体发光性能的研究，Dyes and Pigments, 2023, DOI: 10.1016/j.dyepig.2023.111359
10. 长烷基官能化咪唑并[1,5-a]吡啶衍生物作为蓝色发光染料, Colorants 2023, 2(2), 179-193
11. 具有P，P′-二质子双（2-二苯基膦基苯基）醚的四碘锰酸盐（II）化合物表现出出乎意料的短发光寿命, Journal of Structural Chemistry volume 64, pages398–409 (2023)
12. 三维甲酸亚汞(III)配位聚合物的结构和发光行为研究，Chemistry–A European Journal, 2023, DOI: 10.1002/chem.202300077
13. 13-碳和石墨烯量子点的功能化(Quantum Dots 2023)
14. 羰基畸变促进持续室温磷光的作用(J. Phys. Chem. C 2023)
15. 有机螺旋烯的低温发光：单态与三态圆偏振发射(J. Phys. Chem. Lett. 2023)
16. 基于集成机器学习方法的磷光铂（II）配合物光物理性质预测(arXiv preprint 2023)
17. 光动力疗法中光敏化的量子力学描述(arXiv 2023)

1. 薄膜中Au(III)配合物TADF机理的理论研究：量子力学/分子力学模拟的启示(J. Phys. Chem. C 2022)
2. 热激发态弛豫驱动的远场供体-受体二元体中的快速电荷分离(J. Phys. Chem. C 2022)
3. 具有类分子蓝色发射中心的碳点的结构-光学性质关系(J. Phys. Chem. C 2022)
4. 基于新型亮绿色发光烯胺酮配体的2D聚合物稀土化合物(Inorg Chim Acta 2022)
5. 合理的两亲配体工程可以提高基于CsPbBr3纳米晶体的发光二极管的稳定性和效率(Adv. Optical Mater. 2022)
6. 【国内课题组】卡宾-金属-酰胺-金（I）配合物TADF激发态性质和发光机理的理论研究(Journal of the Chinese Chemical Society 2022)
7. 从自旋轨道耦合的含时密度泛函理论看金属配合物中自旋禁止电子跃迁的光学活性(ChemistryOpen 2022)
8. 核能级WSe2光电发射中相邻原子的散射效应(Phys. Rev. B 2022)
9. 氨的振动分辨光电子角分布(Phys. Chem. Chem. Phys. 2022)
10. 硼酸钇铝荧光粉材料结构与发光性能的关系(MRS Bulletin 2022)
11. 氢键和π-π相互作用对结晶（N-烷基吡啶基）烯胺基吡咯[2,3-b]喹恶啉-2-酮衍生物荧光的影响(Cryst. Growth Des. 2022)
12. 8-羟基喹啉与二价金属离子配合物的光电性(Materials Chemistry and Physics 2022)
13. Cross-Linking of Ru(II) Polypyridyl Complexes Bearing Pyrrole Moieties on TiO2 Nanoparticles to Enhance Light to Electricity Conversion(J. Phys. Chem. C 2022)
14. 三重态余辉敏化剂的合理设计(Chem. Mater. 2022)

1. QM/MM研究固体中双铜配合物的热激活延迟荧光(J. Phys. Chem. C 2021)
2. 取代吡啶席夫碱作为辅助配体在新型fac-铼（I）三羰基配合物光学性质中的作用：理论观点(RSC Adv. 2021)
3. 一系列TADF和非TADF化合物激发态行为的计算描述符分析(chemrxiv 2021)
4. 配体和溶剂对荷电子CdSe胶体量子点稳定性的影响(J. Phys. Chem. C 2021)
5. 二苯甲酮基TADF发射体的光物理性质与分子结构的关系(chemrxiv.org)
6. 一种具有三苯基膦离子的明亮发光卤锰酸盐（II）：合成、发光和上转换现象(Dyes and Pigments 2021)
7. 解读Au14Cd（SR）12光致发光中的双重发射：TDDFT和TDDFT+TB的理论研究(J. Chem. Phys. 2021)
8. BODIPY基受体-施主-受主系统的激发态动力学：实验和计算相结合的研究(Phys. Chem. Chem. Phys. 2021)
9. Solvent Effects on the Phosphorescence of Gold(III) Complexes Chelated by β-Multisubstituted Corroles(norg. Chem. 2021)
10. 高效快速逆向系间窜跃的蓝色TADF分子(Applied Physics Express 2021)
11. Coinage-Metal Pillarplexes Hosts. Insights into Host-guest interaction Nature and Luminescence Quenching Effects( Phys. Chem. Chem. Phys. 2021)
12. Key of Suppressed Triplet Nonradiative Transition-Dependent Chemical Backbone for Spatial Self-Tunable Afterglow(JACS Au 2021)
13. 三唑硫脲类配体自组装发光Hg（II）配合物的研究(Cryst. Growth Des. 2021)
14. BODIPY基"受体-施主-受体"系统的激发态动力学：实验和计算相结合的研究(Phys. Chem. Chem. Phys. 2021)
15. 环金属铱（III）配合物激发态和发光性质的量子力学/分子力学研究(J. Phys. Chem. C 2021)
16. ΔE$_{ST}$对四面体Cu(I)配合物延迟荧光速率、寿命和强度比的影响:溶液相与固相模拟(J. Phys. Chem. Lett. 2021)
17. 从荧光猝灭到高效磷光：铂（II）与2-吡啶咪唑-2-亚基和吡唑啉螯合物的单体到二聚体的理论研究(Phys. Chem. Chem. Phys. 2021)
18. 室温下发色团三重态的振动无辐射跃迁(J. Phys. Chem. A 2021)

1. 多态性依赖9-膦蒽衍生物表现出TADF特性：计算研究(J. Phys. Chem. A 2020)
2. 推进对深蓝色磷光的后验探索：对激发诱导的MLCT的量化(Organometallics 2020)
3. 用烷基侧链调节二酮吡咯分子的光学特性(J. Phys. Chem. C 2020)
4. 铜（I）立方簇合物的结构、电子和磁性(Polyhedron 2020)
5. 1-（1H-苯并咪唑-1-基甲基）-1H-苯并三唑锌配合物的结构、量子化学计算和发光性质(Russian Chemical Bulletin 2020)
6. Phosphorescence Quenching of Heavy-Atom-Free Dopant Chromophores Triggered by Thermally Activated Triplet Exciton Diffusion of a Conjugated Crystalline Host(J. Phys. Chem. C 2020)
7. Bi3+和pH变化双选择性化学传感器的荧光开关机制的理论研究(Dyes and Pigments 2020)
8. 旋-轨道耦合、Duschinsky旋转和位移矢量对二苯甲酮及其熔融模拟芴酮系间窜跃速率的影响：一种基于时间相关函数的方法( Physical Chemistry Chemical Physics 2020)
9. 碱土金属离子对Na$_m$M$_n$UO$_2$(CO$_3$)$_3$$^{(4–m–2n)–}$（m=Mg，Ca；m，n=0–2）结构和发光性能的影响：时间分辨荧光光谱和从头计算研究(Inorg. Chem. 2020)
10. 通过控制表面发射中心间的相互作用实现亮红色发射碳量子点（J. Phys. Chem. Lett. 2020）
11. 强荧光杂环分子：晶体学，三维氢键，荧光研究和QTAIM/TD-DFT/MESP理论分析(Electron Crystallography 2020)
12. 二氟化硼功能化（四氢咪唑[1,5-a]吡啶-3-基）酚类：高荧光蓝光发射材料(Dyes and Pigments 2020)
13. 【国内课题组】Interesting spin state properties of iron(II) polypyridine complexes substituted by fluorine: A theoretical study(Org. Electron. 2020)
14. 【国内课题组】红光Pt(II)配合物吸电子取代基的有效结构修饰DFT研究(App. Organomet. Chem. 2020)
15. 【国内课题组】Distinctly Diverse PLQY and Inverse Solid-State Luminescent Properties in Structure-Similar Diphenyl Sulfone TADF Molecules: A Role of C─C (Adv. Theory Simul. 2020)
16. 【国内课题组】Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating(Organic Electronics 2020)
17. PPT Isolated Molecule and Its Building Block Moieties Studied by C 1s and O 1s Gas Phase X-ray Photoelectron and Photoabsorption Spectroscopies(J. Phys. Chem. C 2020)

1. A Novel Design Strategy for Suppressing Efficiency Roll-Off of Blue Thermally Activated Delayed Fluorescence Molecules through Donor–Acceptor Interlocking by C–C Bonds(nanomaterials 2019)
2. 【国内课题组】Two-Dimensional Phosphorene, Arsenene, Antimonene Quantum Dots: Anomalous Size-Dependent Behaviors of Optical Properties, J. Phys. Chem. C, 2019
3. 碳量子点氨基官能化光致发光机理研究(J PHYS CHEM LETT, 2019)
4. Dielectric Effects on Charge-Transfer and Local Excited States in Organic Persistent Room-Temperature Phosphorescence(Chem. Mater., 2019)
5. Amino Functionalization of Carbon Dots Leads to Red Emission Enhancement (J. Phys. Chem. Lett., 2019)
6. 【国内课题组】混合沉积法制备二维有机半导体提升场效应晶体管载流子迁移率（Advanced Science, 2019）
7. Green‐Sensitive Phototransistor Based on Solution‐Processed 2D n‐Type Organic Single Crystal(Advanced Electronic Materials, 2019)
8. 【国内课题组】石墨相氮化碳g-C3N4量子点依赖pH值的光致发光机理研究（Advanced Theory and Simulations, 2019）
9. 【国内课题组】QM/MM studies on luminescence mechanism of dinuclear copper iodide complexes with thermally activated delayed fluorescence (RSC Adv., 2019)
10. 【国内课题组】Influence of Linked Bridges on Thermally Activated Delayed Fluorescence Characteristic for DCBPy Emitter(Advanced Theory and Simulations, 2019)
11. Efficient Perovskite Nanocrystal Light-Emitting Diodes Using Benzimidazole-Substituted Anthracene Derivative as the Electron Transport Material (Journal of Materials Chemistry C, 2019)
12. Disentangling Electronic and Vibrational Effects in the Prediction of Band Shapes for Singlet-Triplet Transitions

1. 【国内课题组】二维传感材料检测甲醛的机理研究（J Mol Model, 2018）
2. 【国内课题组】Chongping Song, Jia Tang, Jiaqi Li, Zhixiang Wang, Ping Li, and Houyu Zhang*, Quantum-Chemical Insights into the Phosphorescence Efficiencies of Blue-Emitting Platinum Complexes with Phenylene-Bridged Pincer Ligands, Inorg. Chem. (2018)
3. 【国内课题组】Y.Luo et al., Influence of restricted rotation of small-sized substituent on phosphorescence efficiency for Pt(II) complexes: A theoretical investigation, Organic Electronics 61, 25 (2018)

1. Z.-M. Su et al., Investigation on the effect of connected bridge on thermally activated delayed fluorescence property for DCBPy emitter, Dyes & Pigments 145, 277 (2017)
2. 使用自旋轨道耦合矩阵元（SOCME）与Frank－Condon权重密度（FCWD）计算系间窜跃速率（J. Phys. Chem. Lett. 2017）

1. Effect of Dynamic Disorder on Charge Transport in Organic Molecules (Soft Condensed Matter, 2017)

1. Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States,PralokK.Samanta, DongwookKim, VeaceslavCoropceanu, andJean-LucBred́as, J. Am. Chem. Soc. 139, 4042, (2017)

1. Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes, Wei Shen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23532, (2017)

1. DFT study of host-dopant systems of DPVBi with organophosphorus pi-conjugated materials, AnushaValaboju, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1113, 61, (2017)

1. Violet-blue emitting 2-(N-alkylimino)pyrrolyl organoboranes: Synthesis, structure and luminescent properties, ParamasivamKrishnamoorthy, DYES AND PIGMENTS, 140, 520, (2017)

1. Theoretical insights into the phosphorescent process of a series of 2-(2-trifluoromethyl) pyrimidine-pyridine based heteroleptic iridium(III) compounds: The influence of the ancillary ligand, Xin Wang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1105, 69, (2017)

1. Fine tuning phosphorescent properties of platinum complexes via different N-heterocyclic- based CNN ligands, JOURNAL OF ORGANOMETALLIC CHEMISTRY, Wenting Zhang, 836, 26, (2017)

1. Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand, Tamara Papp, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1712, (2017)

1. 5,9-Dioxa-13b-Oxophosphanaphtho[3,2,1-de]anthracenes Prepared by Tandem Phospha-Friedel–Crafts Reaction as Hole-/Exciton-Blocking Materials for OLEDs, Soichiro Nakatsuka, ORGANOMETALLICS, 36, 2622, (2017)

1. Theoretical investigation on the effect of ancillary ligand modification for highly efficient phosphorescent platinum(II) complex design, Hong-Wei Fan, RSC ADVANCES, 7, 17368, (2017)

1. Enhanced spin-orbit coupling driven by state mixing in organic molecules for OLED applications, Tzu-Ting Huang, ORGANIC ELECTRONICS, 39, 311, (2016)

1. Thiocyanate-Free Ruthenium(II) Tetrabenzoporphyrin Sensitizers for Photoelectrochemical Cell: A DFT/TD-DFT Probe for Stability of Axial Donor Ligands, Jin‐Yu Lv, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 1342, (2016)

1. Exploring the Photodeactivation Pathways of Pt[ONCN] Complexes: A Theoretical Perspective, Yafei Luo, CHEMPHYSCHEM, 17, 69, (2016)

1. NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY, DiLabio G.A., REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 29, 29, 1, (2016)

1. Theoretical study and design of cyclometalated platinum complexes bearing innovatively a highly-rigid terdentate ligand with carboranyl as a chelating unit, Yanyan Xu, RSC ADVANCES, 6, 78241, (2016)

1. Exploration of phosphorescent platinum(II) complexes functionalized byg distinct main-group units to search for highly efficient blue emittersg applied in organic light-emitting diodes: A theoretical study, Yafei Luo, INORGANICA CHIMICA ACTA, 435, 109, (2015)

1. Theories of phosphorescence in organo-transition metal complexes – Fromg relativistic effects to simple models and design principles for organicg light-emitting diodes, B.J.Powell, COORDINATION CHEMISTRY REVIEWS, 295, 46, (2015)

1. Luminescent Di- and Trinuclear Boron Complexes Based on Aromaticg Iminopyrrolyl Spacer Ligands: Synthesis, Characterization, andg Application in OLEDs, Dr. D. Suresh, CHEMISTRY-A EUROPEAN JOURNAL, 21, 9133, (2015)

1. Phosphine oxide functionalized pyrenes as efficient blue light emittingg multifunctional materials for organic light emitting diodes, Godumala Mallesham, JOURNAL OF MATERIALS CHEMISTRY C, 3, 1208, (2015)
2. Y. Wu et al., Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters, Phys. Chem. Chem. Phys. 17, 2438 (2015)

1. Os（II）配合物中自旋轨道耦合导致的系间窜越（Phys. Chem. Chem. Phys, 2014)，文献计算数据再现，参考中文教程：使用DFT估算系间窜跃以及计算MLCT

1. Electronic Structures of Platinum(II) Complexes with 2-Arylpyridine and 1,3-Diketonate Ligands: A Relativistic Density Functional Study on Photoexcitation and Phosphorescent Properties, Mie Tanaka, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12443, (2014)

1. Tunable Fluorophores Based on 2-(N-Arylimino)pyrrolyl Chelates of Diphenylboron: Synthesis, Structure, Photophysical Characterization, and Application in OLEDs, Dr. D. Suresh, CHEMISTRY-A EUROPEAN JOURNAL, 20, 4126, (2014)

1. Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling, K. Mori, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14523, (2014)

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J. M. Younker and K. D. Dobbs, Correlating Experimental Photophysical Properties of Iridium(III) Complexes to Spin-Orbit Coupled TDDFT Predictions, J. Phys. Chem. C 117, 25714-25723 (2013)

1. 使用SOC-TDDFT理解OLED的磷光(Inorg. Chem.，2012)

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1. Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin-orbit calculations of [Re(imidazole)(CO)(3)(phen)](+), RadkaBaková, COORDINATION CHEMISTRY REVIEWS, 255, 975, (2011)

1. Forward molecular design for highly efficient OLED emitters: A theoretical analysis of photophysical properties of platinum(II) complexes with N-heterocyclic carbene ligands, Yong Wu, DALTON TRANSACTIONS, 40, 4480, (2011)

H. Sasabe et al., High-Efficiency Blue and White OLEDs Incorporating a Blue Iridium Carbene Complex, Adv. Mater., 22, 5003-5007 (2010).

1. Spectroscopic properties of cyclometallated iridium complexes by TDDFT, Filippo DeAngelis, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 914, 74, (2009)