(A) 高分辨、高灵敏的精密光谱表征技术为团簇指纹光谱的识别提供强有力的工具，团簇模型是联系单个原子/分子与宏观固体之间的重要桥梁，而非共价相互作用/弱键作用（氢键、卤键、范德华力和π-π堆积等）是维系分子离子团簇结构稳定的重要纽带，利用高尺寸选择性高分辨阴离子光电子能谱等精密光谱表征技术可以在电子、原子、分子水平上揭示其特殊结构与功能的内在关联，对深刻认识和理解物质转化规律具有重大意义，为面向原子制造的变革性技术提供重要物质科学基础，拓展在弱键本质认知、超原子构造、超分子组装、阴离子识别、化学反应过渡态、大气科学等领域应用。目前我们课题组围绕水合离子团簇、主客体组装团簇、微溶剂化团簇等弱键团簇体系开展了一系列实验和理论研究：

(B) 理性构建具有高量子产率的新型荧光体系，包括单分子、主客体组装、生物分子修饰和光学微腔下的电子结构与光谱性质的构效关系研究，从量子层面理解其辐射跃迁和非辐射跃迁的竞争机制，拓展其在近红外生物活体成像、有机发光材料、催化能源等领域的应用。

(C) 基于机器学习辅助的团簇分子、药物分子和光电材料分子虚拟筛选，包括在硼中子俘获（BNCT）疗法和亲水性药物分子定向输运中有重要应用的硼烷团簇体系及其衍生物；易剥离新型二维材料、MXene材料等新型异质结设计，以及基于高性能药物分子和材料分子数据库的构建，拓展其在生物医药和高亮度电子源领域的应用。最优调控区间分离密度泛函理论方法的发展(Optimally Tuned Range-separated Density Functional Theory)，核心思想是对电子局域和离域行为的平衡化描述，有效消除传统密度泛函带来的长程处错误的渐近行为和显著的离域化误差，对大尺寸有机光电材料设计和微溶剂化团簇模型电子结构高效精确模拟具有重要意义。人工智能技术辅助引入致力于解决计算精度和计算效率无法兼顾的挑战，期待发现更多有趣的物理和化学机制。

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@ Selected Publications (SCI一区及ESI高被引论文，第一/*通讯作者)         引用 >100 次，> 200次，> 300 次

(25) Unlocking the NIR-II AIEgen for High Brightness through Intramolecular Electrostatic Locking. Angewandte Chemie International Edition, 2024, e202404142.

(24) Antiaromatic Ultra-photostable Small-molecule Dyes Facilitate Near-infrared Biophotonics. Nature Communications. 2024, 15, 2593.

(23) Beyond Duality: Rationalizing Repulsive Coulomb Barriers in Host-Guest Cyclodextrin-Dodecaborate Complexes. Journal of Physical Chemistry Letters, 2023, 14, 6736-6742.

(22) Furan Donor for NIR-II Molecular Fluorophores with Enhanced Bioimaging Performance, Research, 2023, 6, 0039. 

(21) Highly Structured Water Networks in Microhydrated Dodecaborate Clusters. The Journal of Physical Chemistry Letters, 2022, 13, 11787–11794.

(20) Annihilating Actinic Photochemistry of the Pyruvate Anion by One and Two Water Molecules. Journal of the American Chemical Society, 2022, 144, 19317-19325. <中文报道链接> 

(19) Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters. Chemical Science 2022, 13, 9855-9860 <中文报道链接>

(18) Super-stable cyanine dye-albumin complex for enhanced NIR-II bioimaging. Theranostics, 2022, 12(10), 4536-4537.

(17) Engineering naphthalimide-cyanine integrated near-infrared dye into ROS-responsive nanohybrids for tumor PDT/PTT/chemotherapy. Bioactive Materials 2022, 14, 42-51.<中文报道链接>

(16) Rotaxane Dendrimerization-Enhanced Photosensitization. Journal of the American Chemical Society. 2020, 142, 16748-16756. 

(15) Molecular Engineering of Fused-ring Acceptor Molecules Toward High Brightness NIR-II Fluorophores, Nano Research, 2020, 13, 2570-2575. 

(14) Propylenedioxy Thiophene Donor to Achieve Bright Molecular Fluorophores for Biological Imaging in the NIR-II Window. Chemistry of Materials. 2020, 32, 2061-2069. <中文报道链接>

(13) Albumin chaperoned cyanine dye yields super bright NIR-II fluorophore with enhanced pharmacokinetics. Science Advances, 2019,5(9), eaaw0672. (Citations > 167 )

(12) Methylthio Functionalization of Polymeric Donor for Efficient Solar Cells Processed from Non-Halogenated Solvents. Chemistry of Materials. 2019, 31, pp 3025–3033. 

(11) Developing a Bright NIR‐II Fluorophore with Fast Renal Excretion and Its Application in Molecular Imaging of Immune Checkpoint PD‐L1, Advanced Functional Materials，2018，28, 1804956. 

(10) Repurposing Cyanine NIR‐I Dyes Accelerates Clinical Translation of Near‐Infrared‐II (NIR‐II) Bioimaging, Advanced Materials, 2018, 30, 1802546. （Citations > 260 ）

(9) Donor Engineering for NIR-II Molecular Fluorophores with Enhanced Fluorescent Performance. Journal of the American Chemical Society, 2018, 140 (5), 1715–1724. (ESI高被引，Citations > 363 )

(8) Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence (TADF) Materials, The Journal of Physical Chemistry Letters, 2017, 8, 2393-2398. （Citations > 127 ）

(7) Rational Design of Molecular Fluorophores for Biological Imaging in the NIR-II Window, Advanced Materials, 2017, 29, 1605497 <中文报道链接> (ESI高被引，Citations > 375)

(6) Thieno[3,4-c]pyrrole-4,6(5H)-dione Polymers with Optimized Energy Level Alignment for Fused-Ring Electron Acceptor based Polymer Solar Cells, Chemistry of Materials, 2017,29,5636-5645 

(5) Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach, Journal of Chemical Theory and Computation 2016, 12 (6), 2906–2916 (Citations > 141 )

(4) Recent Advances in the Optimally “Tuned” Range-Separated Density Functional Theory, Acta Phys. -Chim. Sin. 2016, 32 (9), 2197-2208 (In Chinese) (Review) （物理化学学报高被引科学家奖）

(3) Reliable Prediction with Tuned Range-Separated Functionals of the Singlet–Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence, Journal of Chemical Theory and Computation, 2015, 11(8): 3851-3858  (ESI高被引，Citations > 368 )

(2) Electronic energy gaps for π-conjugated oligomers and polymers calculated with density functional theory, Journal of Chemical Theory and Computation, 2014, 10(3): 1035-1047 （Citations > 151）

(1) Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores, ChemPhysChem, 2013, 14(11): 2450-2461 （Citations > 133）