• 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）
• 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)
• ADF在OLED研究中的理论简介与系列应用
• OLED方面的部分应用案例I
• OLED方面的部分应用案例II
• Os（II）配合物中自旋轨道耦合导致的系间窜越（Phys. Chem. Chem. Phys, 2014)

• 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)
• Interesting spin state properties of iron(II) polypyridine complexes substituted by fluorine: A theoretical study(Org. Electron. 2020)
• 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)
• 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)
• Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating(Organic Electronics 2020)
• 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)

• 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)
• Two-Dimensional Phosphorene, Arsenene, Antimonene Quantum Dots: Anomalous Size-Dependent Behaviors of Optical Properties, J. Phys. Chem. C, 2019
• 碳量子点氨基官能化光致发光机理研究(J PHYS CHEM LETT, 2019)
• Dielectric Effects on Charge-Transfer and Local Excited States in Organic Persistent Room-Temperature Phosphorescence(Chem. Mater., 2019)
• Amino Functionalization of Carbon Dots Leads to Red Emission Enhancement (J. Phys. Chem. Lett., 2019)
• 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）
• Green‐Sensitive Phototransistor Based on Solution‐Processed 2D n‐Type Organic Single Crystal(Advanced Electronic Materials, 2019)
• 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）
• QM/MM studies on luminescence mechanism of dinuclear copper iodide complexes with thermally activated delayed fluorescence (RSC Adv., 2019)
• Influence of Linked Bridges on Thermally Activated Delayed Fluorescence Characteristic for DCBPy Emitter(Advanced Theory and Simulations, 2019)
• Efficient Perovskite Nanocrystal Light-Emitting Diodes Using Benzimidazole-Substituted Anthracene Derivative as the Electron Transport Material (Journal of Materials Chemistry C, 2019)
• Disentangling Electronic and Vibrational Effects in the Prediction of Band Shapes for Singlet-Triplet Transitions

• 二维传感材料检测甲醛的机理研究（J Mol Model, 2018）
• 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)
• 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)

• 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)
• 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）

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

• 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)

• 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)

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

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

• 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)

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

• 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)

• 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)

• 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)

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

• 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)

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

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

• 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)

• 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)

• 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)

• 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)

• 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)
• 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)

• 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

• 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)

• 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)

• 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)

• 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)

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)

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

• A. R. G. Smith et al., Relativistic effects in a phosphorescent Ir(III) complex, Phys. Rev. B 83, 041105(R) (2011).
• A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO, SimonaFantacci, COORDINATION CHEMISTRY REVIEWS, 255, 2704, (2011)

• 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)

• 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).

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