孙海涛

2014年博士毕业于华东理工大学材料物理专业，2012-2014年受国家公派资助于美国纽约州立大学布法罗分校(State University of New York at Buffalo)进行联合培养。

2014-2016年分别在沙特阿卜杜拉国王科技大学(King Abdullah University of Science and Technology)和华东师范大学进行博士后研究工作，2017年在美国佐治亚理工学院(Georgia Institute of Technology)作访问学者，2016-2018年为华东师范大学精密光谱科学与技术国家重点实验室专任副研究员，现为华东师范大学精密光谱科学与技术国家重点实验室研究员、紫江青年学者、博士生导师；华东师范大学药学院博士生导师；上海纽约大学计算化学联合研究中心兼职教授。

个人简介

2014年博士毕业于华东理工大学材料物理专业，2012-2014年受国家公派资助于美国纽约州立大学布法罗分校(State University of New York at Buffalo)进行联合培养，2014-2016年分别在沙特阿卜杜拉国王科技大学(King Abdullah University of Science and Technology)和华东师范大学进行博士后研究工作，2017年在美国佐治亚理工学院(Georgia Institute of Technology)作访问学者，2016-2018年为华东师范大学精密光谱科学与技术国家重点实验室专任副研究员，现为华东师范大学精密光谱科学与技术国家重点实验室研究员、紫江青年学者、博士生导师；华东师范大学药学院博士生导师；上海纽约大学计算化学联合研究中心兼职教授。主要研究方向为团簇新物质创制与谱学精密测量研究，通过团簇物理、光学、量子化学、纳米电子、生物光子学等学科交叉融合，发展高效电子结构理论计算方法和高时空分辨光谱实验技术，实现多级功能团簇的结构精准构筑、谱学精密测量和物性精确调控。目前在国际权威杂志Sci. Adv.、Nat. Commun.、J. Am. Chem. Soc.、Adv. Mater.、Chem. Sci.、J. Phys. Chem. Lett/A/B/C、Phys. Chem. Chem. Phys.、J. Chem. Phys.等上发表高质量SCI 学术论文 100 余篇，包括 ESI 高被引论文 6 篇，封面论文 11 篇，近五年总引用次数>3900 次。入选2024年全球前2%顶尖科学家榜单(World's Top 2% Scientists)，曾获上海市自然科学二等奖、青年科技启明星、上海市教委晨光计划、国家自然科学基金等项目资助，担任中国科协和美国科学促进会共同创办综合性国际一区期刊《Research》(Q1, IF=11)、Springer旗下知名纳米期刊《Nano Research》(Q1, IF=10.269)和医药材料交叉国际期刊《MedMat》青年编委(Young Star Editor)。

详见课题组网页 https://www.x-mol.com/groups/ht_sun 

担任中国科协和美国科学促进会共同创办综合性国际一区期刊《Research》(Q1, IF=11)、Springer旗下知名纳米期刊《Nano Research》(Q1, IF=10.269)和医药材料交叉国际期刊《MedMat》青年编委(Young Star Editor)。

详见课题组网页 https://www.x-mol.com/groups/ht_sun 

研究方向：

(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、星际分子和光电材料分子）高效虚拟筛选以及多模态医学图像（超声、核磁）精准识别，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。

高年级本科生必修课程《计算物理基础》；

研究生选修课程《计算光谱学导论》

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编写教材情况：

H. Sun* and Z. Hu. Chapter 10. Condensed-Matter Simulation, Organic Electroluminscene: From Molecular Structure to Device Performance by editor Q.Zhang, Wiley, 2024. 

孙海涛 等. 第十章: 凝聚相模拟，《有机电致发光：从分子结构到器件性能》，Wiley出版社，2024

教学改革论文：

孙海涛 等. 《基于“四个导向”多重视角下的计算物理教学改革初探》，大学物理，中国物理学会， 2024 

H. Sun*, et al. Preliminary Exploration of Teaching Reform of Computational Physics Courses Based on the Perspective of 'Four Orientations'. College Physics, 2024, in press. 

曾获上海市自然科学二等奖、青年科技启明星、上海市教委晨光计划、国家自然科学基金等项目资助。

@ 2025  (*通讯作者)                                                                          

(112) Z. Ye+, Q. Shao+, Z. Hu*, J. Qiang, Z. Jiang, J. Chen, Y. Hu, Z. Sun, H. Sun, W. Zhang*, and J. Wu*, Formation of the smallest water chain in helium nanodroplets. Physical Review Letters, 2025, under review.

(111) C. Lu+, Z. Hu+, M. Shi, J. Chen, P. Lu, H. Sun*, Z. Sun, Y. Tian*, J. Wu*. Ultrafast water catalysis of proton transfer. Physical Review Letters, 2025, in revision. 

(110) W. Li, Z. Hu, Z. Sun, X.-B. Wang*, H. Sun*, A strong orbital interaction hidden in the weak hydrated cluster of phenolate anion. JACS, 2025, to be submitted.

(109) Q. Shao, Z. Hu, J. Warneke, Z. Sun, H. Sun*, X.-B. Wang*, Probing the 3D-to-2D Structural Transition through Sequential Fragmentation of closo-[B12I12]2− and their high reactivities. Chemical Science, 2025, to be submitted.

(108) X. Peng, Z. Hu, W. Li, Z. Sun, H. Sun*, X.-B. Wang*, Revisiting superchaotropic effect beyond Hofmeister via microhydrated dodecaborate clusters. Angewandte Chemie International Edition, 2025, to be submitted.

(107) Z. Lou, L. Zhu, J. Su, H. Sun, Y. Niu, X. Zhao, X. Xu, W. Dou, H. Yang, L. Xu*. Design and Synthesis of Low-Symmetry Metal-Organic Cages: Computational Refinement and Experimental Validation. Chemical Science, 2025, submitted.

(106) X. Peng, Z. Hu*, H. Sun*. Theoretical Study on Dihydrogen Bond Interaction Dominated Dodecaborate-Solvent Molecular Clusters. Acta Chimica Sinica, 2025, doi: 10.6023/A25020041. (in Chinese)

(105) F. Wang, K. Hu, J. Chen, H. Sun*, T. D. James,* Y. Xu*, X. Qian. Meta-amino substituted naphthalimides exhibit large charge transfer and strong N-H vibrations enabling use as ratiometric fluorescent probe. Chinese Chemical Letters, 2025, 110971.

(104) G. Wang,* S. Zhang, C. Wu, T. Zhu, X. Xu, S. Ge, H. Sun, Z. Sun, J. Wang, Y. Ji, J. Gao, Y. Ren, H. Li, F. Zhang, Y. Wang, J. H. Seinfeld, R. Zhang. Atmospheric sulfate aerosol formation enhanced by interfacial anions, PNAS NEXUS. 2025, 4(3), pgaf058.

(103) X. Wang, J. Zhou, M. Wang, Y. Wang, Z. Shen, H. Sun, Z. Hu*, X. Luo, Y. Yang*, J. Chen*, Proximal Oblique-Packing of Heptamethine Cyanines through Spiro-Connection Boosts Triplet State Generation in Near-Infrared, Angewandte Chemie International Edition, 2025, e202425422.

(102) P. Jia, Y. Hu, Z. Lou, X. Ji, X. Xu, H. Sun, T. Jin, F. Zheng, L. Xu. Construction of BODIPY-based triangular metallacycles with tunable photosensitization efficiency. Chinese Chemical Letters, 2025, 110835.

(101) H. Sun*, Z. Hu, T. Yang, H. Wang, Y. Yin. Preliminary Exploration of Teaching Reform of Computational Physics Courses Based on the Perspective of 'Four Orientations'. College Physics, 2025, in press.（in Chinese）

(100) H. Sun* and Z. Hu. Chapter 10. Condensed-Matter Simulation, Organic Electroluminscene: From Molecular Structure to Device Performance by editor Q.Zhang, Wiley, 2025.  (Book Chapter)  in press.  Amazon purchase link

@ 2024  (*通讯作者)                                                                          

(99) H. Sun*, Z. Sun and X.-B. Wang*. Probing Noncovalent Interaction Strengths of Host-Guest Complexes Using Negative Ion Photoelectron Spectroscopy. Chemistry-A European Journal, 2024, 33(66), e202402766. (Invited review) (Cover feature)

(98) W. Cao, Z. Hu, H. Sun* and X.-B. Wang*. Photoelectron Spectroscopy and Computational Study on Microsolvated [B10H10]2– Clusters and Comparisons to their [B12H12]2– Analogues. The Journal of Physical Chemistry A, 2024, 128, 6981–6988. 

(97) K. Yan, Z. Hu, P. Yu, Z. He, H. Sun*, S. Wang*, F. Zhang*, Antiaromatic Ultra-photostable Small-molecule Dyes Facilitate Near-infrared Biophotonics. Nature Communications. 2024, 15, 2593.

(96) X. Wang, X. Yang, G. Jiang, Z. Hu, T. Liao, G. Wang, X. Zhang, X. He, J. Zhang, J. Zhang, W. Cao, K. Zhang, J. W. Y. Lam, J. Sun*, H. Sun*, Y. Liang*, B. Z. Tang*. Unlocking the NIR-II AIEgen for High Brightness through Intramolecular Electrostatic Locking. Angewandte Chemie International Edition, 2024, e202404142.

(95) X. Yang, X. Wang, X. Zhang, J. Zhang, J. W. Y. Lam, H. Sun, J. Yang,* Y. Liang,* and B. Z. Tang,* Donor-Acceptor Modulating of Ionic AIE Photosensitizers for Enhanced ROS Generation and NIR-II Emission.  Advanced Materials, 2024, 2402182.

(94) M. Xiong+, Y. Zhang+, H. Zhang+, Q. Shao+, Q. Hu+, J. Ma, Y. Wan, L. Guo*, X. Wan, H. Sun, Z. Yuan*, H. Wan*,  A tumor specific conditions-activated photosensitized biomimetic nanoplatform for precise photodynamic immunotherapy of colon cancer, Advanced Science, 2024, 2402465.

(93) W. Cao, X. Zhang, X. Yang, H. Sun*, Z. Chen*, Y. Liang*. Quinoidal π-Bridge for a Fused-Ring Acceptor with Enhanced Near Infrared-II Photothermal Therapy and Fluorescent Emission Exceeding 1500 nm. ACS Materials Letters, 2024, 6, 2687-2695.

(92) P. Tang, J. Zhang, X. Li, F. Yang, Q. Zhao, J. Ma, Z. Hu, H. Sun, X.-B. Wang, Z. Sun*, Y. Yang*. A Cryogenic Photoelectron Spectroscopic and Theoretical Study of the Electronic and Geometric Structures of Under-Coordinated Osmium Chloride Anions OsCln− (n=3–5). The Journal of Physical Chemistry A, 2024, 128, 5500–5507.

(91) X. Peng, W. Cao, Z. Hu, Y. Yang, Z. Sun, X.-B. Wang*, H. Sun*. Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding. Journal of Chemical Physics, 2024, 160, 054308.

(90) Z. Hu, Q. Shao, Z. Li, Z. Sun*, X.-B. Wang*, H. Sun*. Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth? Journal of Chemical Physics, 2024, 160, 054303.

(89) Y. Hu, X. Hao, D.  Wang, Z. Zhang, H. Sun, X. Xu, X. Xie, X. Shi, W. Wang, H. Peng*, H.B. Yang, L. Xu*. Light-Responsive Supramolecular Liquid-Crystalline Metallacycle for Orthogonal Multimode Photopatterning via Spatial Control of Fluorescence-Resonance Energy Transfer. Angewandte Chemie International Edition. 2024, 63, e202315061.

@ 2023                                                                                               

(88) Y. Jiang, Z. Hu, Y. Yang, P. Peng, C. Zhong, H. Sun*, Z. Sun*, X.-B. Wang*,Beyond Duality: Rationalizing Repulsive Coulomb Barriers in Host-Guest Cyclodextrin-Dodecaborate Complexes. Journal of Physical Chemistry Letters, 2023, 14, 6736-6742.

(87) Y. Jiang, Z. Hu, Z. Jiang, M. Sun, Y. Yang, X.-B. Wang, Z. Sun, H. Sun*, Z. Liu*, P. Peng*.Locking Water Molecules via Ternary O-H···O Intramolecular Hydrogen Bonds in Perhydroxylated closo-Dodecaborate. Physical Chemistry Chemical Physics, 2023, 25, 25810-25817.

(86) Y. Liu, L. Zhang, Y. Chen, H. Sun, J. Chen, A. Ei-Toni, A. Khan, Z. Lei*, F. Zhang*. A Reversible NIR-II Ratiometric Fluorescent Probe for Real-time in vivo ATP Detection. Advanced Optical Materials, 2023, 11, 2301144.

(85) G. Jiang, Z. Hu, L. Bai, C. Zhong, S. Lu, B. Han, Z. Sun, S. Zhu, Y. Liang, H. Sun*.Origins of Near-Infrared-II Emission Tail and Fluorescence Enhancement of the Albumin-chaperoned Cyanine Dyes from a Multiscale Computational Study.  Journal of Materials Chemistry C, 2023, 11, 7243-7251. (Back Cover)

(84) W. Wu, S. Bu, L. Bai, Y. Su, Y. Song*, H. Sun, G. Zhen, K. Dong, L. Deng, Q. Yuan, C. Jing, Z. Sun*, Volatile organic compound removal by post plasma-catalysis over porous TiO2 with enriched oxygen vacancies in a dielectric barrier discharge reactor. Nanoscale, 2023, 15, 5909-5918.

(83) P. Jia, L. Hu, W. Dou, X. Xu, H. Sun, Z. Peng, D. Zhang, H. Yang, L. Xu, An efficient hierarchical self-assembly approach to construct structurally diverse two-step sequential energy-transfer artificial light-harvesting systems. Journal of Materials Chemistry C, 2023, 11, 6607-6615.

(82) R. Wei, Y. Dong, X. Wang, J. Li, Z. Lei, Z. Hu, J. Chen, H. Sun, H. Chen, X. Luo, X. Qian, Y. Yang,* Rigid and Photostable Shortwave Infrared Fluorophore (EC7) Absorbing/Emitting beyond 1200 nm for High-Contrast Multiplexed Imaging. Journal of the American Chemical Society, 2023, 145, 12013-12022.

(81) Q. Tang, L. Bai, C. Zhang*, R. Meng, L. Wang, C. Geng, Y. Guo, F. Wang, Y. Liu, G. Song, G. Ling, H. Sun, Z. Weng*, Q. Yang. Molecular catalysts with electronic axial stretching for high-performance lean-oxygen seawater batteries. Science Bulletin. 2023, 68, 3172-3180 .

(80) P. Jia, Y. Hu, Z. Zeng, Y. Wang, B. Song, Y. Jiang, H. Sun, M. Wang, W. Qiu*, L. Xu*. Construction of FRET-based metallacycles with efficient photosensitization efficiency and photocatalytic activity. Chinese Chemical Letters, 2023, 34, 107511

(79) C. Liu, M. Li, H. Ma, Z. Hu, X. Wang, R. Ma, Y. Jiang, H. Sun*, S. Zhu*, Y. Liang*. Furan Donor for NIR-II Molecular Fluorophores with Enhanced Bioimaging Performance, Research, 2023, 6, 0039. 

@ 2022                                                                                               

(78) Y. Jiang, Z. Cai, Q. Yuan, W. Cao, Z. Hu, H. Sun*, X.-B. Wang*, Z. Sun*, Highly Structured Water Networks in Microhydrated Dodecaborate Clusters. The Journal of Physical Chemistry Letters, 2022, 13, 11787–11794.

(77) W. Cao, Z. Hu, X. Peng, H. Sun*, Z. Sun*, X.-B. Wang*. 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> 

(76) J. Li, Y. Dong, R. Wei, G. Jiang, C. Yao, M. Lv, Y. Wu, S. H. Gardner, F. Zhang, M. Y. Lucero, J. Huang, H. Chen, G. Ge, J. Chan, J. Chen, H. Sun, X. Luo, X. Qian, Y. Yang*. Stable, Bright and Long fluorescence-lifetime dyes for Deep-Near-Infrared Bioimaging. Journal of the American Chemical Society, 2022, 144, 14351-14362.

(75) Y. Jiang, Q. Yuan, W. Cao, Z. Hu, Y. Yang, C. Zhong, T. Yang, H. Sun*, Xue-Bin Wang*, Z. Sun*. Unraveling hydridic-to-protonic dihydrogen bond supremacy in monohydrated dodecaborate clusters. Chemical Science, 2022, 13, 9855-9860.

(74) H. Li, G. Jiang, M. Jia, S. Cao, S. Zhang, J. Chen, H. Sun, J. Xu*, J. R. Knutson*, Ultrafast Förster Resonance Energy Transfer between Tyrosine and Tryptophan: Potential Contributions to Protein-Water Dynamics Measurements. Physical Chemistry Chemical Physics. 2022, 24, 18055-18066.

(73) J. Shen, A. Jha, M. Lv, G. Jiang, Q. Zhao, Z. Liu, J. Chen, Y. Yang, H. Sun, H.G. Duan, Z. Sun. Ultrafast photoinduced dynamics of a donor-(π)bridge-acceptor based merocyanine dye. Scientific Reports 2022, 12, 18216.

(72) Y. Bian, J. Cheng, Y. Zhang, H. Sun, J. Zhang*, X. Zhang*, Q. Jin. Herringbone Reconstruction-Mediated Assembly of 2-(Hydroxymethyl)benzimidazole Molecules on Au(111) Studied by Scanning Tunneling Microscope. Chemical Physical Letters, 2022, 803, 139799.

(71) J. Chen, Z. Li, Y. Jiang, Z. Hu, H. Sun*, Z. Sun*. Study of electronic structures and the micro-solvation effect of SO3– and HSO3– in atmospheric aerosols. J. ECNU 2022, (1): 31-42.  

(70) L. Bai, Z. Hu, T. Han, Y. Wang, J. Xu, G. Jiang, B. Sun, X. Liu, R. Tian*, H. Sun*, S. Zhang, X. Chen*, S. Zhu*. Super-stable cyanine dye-albumin complex for enhanced NIR-II bioimaging. Theranostics, 2022, 12(10), 4536-4537.

(69) T. Jin, D Cheng, G. Jiang, W. Xing, P. Liu, B. Wang, W. Zhu*, H. Sun*, Z. Sun, Y. Xu, X. Qian*. 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>

(68) R. Tian*, X. Feng, L. Wei, D. Dai, Y. Ma, C. Ke, Y. Liu, L. Lang, S. Zhu*, H. Sun, Y. Yu*, X. Chen*.A genetic engineering strategy for editing near-infrared-II fluorophores, Nature Communications, 2022, 13, 2853.

(67)M. Lyu, X. Lu, Y. Jiang, M.E. Sandoval-Salinas, Z. Lei, D. Casanova*, H. Sun, Z. Sun, J. Xu, Y. Yang*, J. Chen*.Near-Unity Triplet Generation Promoted via Spiro-Conjugation. Angewandte Chemie International Edition. 2022, 134,e202113190.

(66) L. Xing, B. Wang, J. Li, X. Guo, X. Lu, X. Chen, H. Sun, Z. Sun, X. Luo*, S. Qi*, X. Qian*, Y. Yang*.A Fluorogenic ONOO–-Triggered Carbon Monoxide Donor for Mitigating Brain Ischemic Damage. Journal of the American Chemical Society, 2022, 144, 2114-2119.

(65) D. Wang, X. Wang*, Y. Jiang, S. Cao, P. Jin, H. Pan, H. Sun, Z. Sun, J. Chen*. Excited State Dynamics of Methylated Guanosine Derivatives Revealed by Femtosecond Time-resolved Spectroscopy. Photochemistry and Photobiology, 2022, 98, 1008-1016.

@ 2021                                                                                            

(64) C. Liu*, H. Ma, Z. Hu, R. Ma, Y. Xu, X. Wang, X. Zhu, P. Yu, S. Zhu*, H. Sun*, Y. Liang. Shielding Unit Engineering of NIR-II Molecular Fluorophores for Improved Fluorescence Performance and Renal Excretion Ability. Frontiers in Chemistry, 2021, 9, 739802.

(63) Y. Jiang, Q. Yuan, W. Cao, M. C. Nierstenhofer, M. Rohdenburg, Z. Li, Y. Yang, C. Zhong, C. Jenne, J. Warneke, H. Sun*, Z. Sun*, X.-B. Wang*. Gaseous cyclodextrin-closo-dodecaborate complexes χCD·B12X122− (χ = α, β, and γ; X = F, Cl, Br, and I): electronic structures and intramolecular interactions. Physical Chemistry Chemical Physics. 2021, 23, 13447-13457.<中文报道链接>

(62) Z. Hu, Z. Sun*, H. Sun*. Simulation of Negative ion Photoelectron Spectroscopy using Nuclear Ensemble Approach: Implications from Nuclear Vibration Effect. Journal of Physical Chemistry A. 2021, 125,6621-6628.

(61) L. Bai, Q. Zhao, J. Shen, Yan Yang, Q. Yuan, C. Zhong, H. Sun*, Z. Sun*. Computational Screening of Photocathodes Based on Layered MXene coated Cs3Sb Heterostructures.Acta Physica Sinica. 2021, 70, 218504. (in chinese) <APS Editors'suggestion>

(60) Z. Shi, Y. Hu, Z. Hu, Q. Zhang, S. Chen, M. Chen, J. Yu, G. Yin, H. Sun, L. Xu, X. Li, B. L. Feringa*, H. Yang*, H. Tian, D. Qu*. Visible-Light-Driven Rotation of Molecular Motors in Discrete Supramolecular Metallacycles. Journal of the American Chemical Society, 2021, 143, 442-452 . 

(59) P. Jia, L. Xu*, Y. Hu, W. Li, X. Wang, Q. Ling, X. Shi, G. Yin, X. Li, H. Sun, Y. Jiang, H. Yang*, Orthogonal Self-Assembly of A Two-Step Fluorescence-Resonance Energy Transfer System with Improved Photosensitization Efficiency and Photocatalytic Activity. Journal of the American Chemical Society, 2021, 143, 399-408. 

(58) T. Xu, Z. Hu, M. Lv, Z. Zhou, J. Xu, Z. Sun, H. Sun, J. Chen*. Hydrogen Atom and Water Complex Determine the Excited State Dynamics of 8-Azaguanine. Chemical Physics. 2021, 544, 111118.

(57) K. Zhang, F. Wang, Y. Jiang, X. Wang, H. Pan, Z. Sun, H. Sun, J. Xu and J. Chen*. New Insights about the Photostability of DNA/RNA Bases: Triplet nπ* State Leads to Effective Intersystem Crossing in Pyrimidinones. The Journal of Physical Chemistry B, 2021, 125, 2042-2049.

(56) F. Wang, Z. Hu, X.-B. Wang, Z. Sun*, H. Sun*. Assessment of DFT Methods for the Prediction of Detachment Energies and Electronic Structures of Complex and Multiply Charged Anions. Computational and Theoretical Chemistry, 2021, 1102, 113295.

(55) W. Wu, L. Bai, Y. Song*, Y. Su, K. Jiang, H. Sun, G. Zhen, Y. Shen, Q. Yuan, Z. Sun. Defect-Engineered Graphene Films as Ozonation Catalysts for the Devastation of Sulfamethoxazole: Insights into the Active Sites and Oxidation Mechanism. ACS Applied Materials & Interfaces. 2021, 2021, 13, 52706–52716.

(54) Q. Tu, G. Huo, X. Zhao, H. Sun, X. Shi*, H. Yang*. Facile construction of well-defined radical metallacycles through coordination-driven self-assembly. Materials Chemistry Frontiers, 2021, 5, 1863-1871. 

(53) Q. Zhang*, D. Li, Y. Han, Y. Jiang, G. Jiang, H. Sun, Z. Sun, Y. Tian*. Achieving Adjustable Multifunction Based on Host–Guest Interaction-Manipulated Reversible Molecular Conformational Switching, ACS Appl. Mater. Interfaces 2022, 14, 1, 1807–1816.

(52) J.M. Merkes, T. Ostlender, F. Wang, M. Rueping, F. Kiessling, H. Sun*, S. Banala*, Tuning the optical properties of BODIPY dyes by N-rich heterocycle conjuction using a combined experimental synthesis and computational approach. New Journal of Chemistry, 2021,45, 19641.

(51) X. Liu, Y. Qin, J. Zhu, X. Zhao, T. Cheng, Y. Jiang, H. Sun, L. Xu*, Acid-induced tunable single-molecule white light emission based on triphenylamine derivatives. Chinese Chemical Letters, 2021, 32, 1537-1540.

@ 2020                                                                                              

(50) L. Bai, Q. Zhao, J. Shen, D. Qi, Y. Qi, Y. Yang, C. Zhong*, Z. Sun*, H. Sun*，Computational Screening of Atomically-Thin Two-Dimensional Nanomaterials-Coated Cs3Sb Heterostructures for High-Performance Photocathodes. Journal of Physical Chemistry C. 2020, 124, 26396-26403.

(49) W. Li, X. Wang, W. Wang, Z. Hu, Y. Ke, H. Jiang, C. He,X. Wang, Y. Hu, P. Jia, P. Yin, J. Chen, H. Sun, Z. Sun, L. Xu*, H. Yang*,Dynamic artifical light-harvesting systems based on rotaxane dendrimers. Giant, 2020, 2, 100020.

(48) W. Li, Z. Hu, L. Xu,* X. Wang, W. Wang, G. Yin, D. Zhang, Z. Sun, X. Li, H. Sun*, H. Yang*, Rotaxane Dendrimerization-Enhanced Photosensitization. Journal of the American Chemical Society. 2020, 142, 16748-16756.

(47) L. Hou, J. Lv, F. Wobben, V. M. Le Corre,H. Tang, Z. Kan*, R. Singh, M. Kim, F. Wang, H. Sun, W. Chen, Z. Xiao, M. Kumar, T. Xu, W. Zhang, I. McCulloch, T. Duan, L. J. A. Koster, S. Lu*, Effect of Fluorination on Fused Ring Acceptor for Active Layer Morphology Directs the Exciton Dissociation and Free Charge Recombination in Efficient Organic Solar Cells, ACS Applied Materials & Interfaces. 2020, doi.org/10.1021/acsami.0c16411.

(46) Y. Qi, Y. Yang, H. Sun, X. Wang, J. Cao, R. Ernstorfer,Z. Sun, Dynamical suppression of Coulomb interaction and sub-fs jitter correction in electron pulse compression. New Journal of Physics, 2020, 22, 093004. 

(45) Y. Li, Z. Hu, H. Sun*, Z. Sun*. Density functional theory studes on the excited-state properties of bilirubin molecule. 2020, Acta Physica Sinica. 2020, 69（16）, 163101. 

(44) W. Wu, Y. Song*, L. Bai, Z. Chen, H. Sun, G. Zhen, R. Zhan, Y. Shen, J. Qian, Q. Yuan, Z. Sun*, Graphene Oxide-BiOCl Nanoparticle Composites as Catalysts for Oxidation of Volatile Organic Compounds in Nonthermal Plasmas, ACS Applied Nano Materials,2020, 3(9), 9363-9374.

(43) X. Zhu§, C. Liu§, Z. Hu§, H. Liu, J. Wang, Y. Wang, X. Wang, R. Ma, X. Zhang*, H. Sun*, Y. Liang*.Molecular Engineering of Fused-ring Acceptor Molecules Toward High Brightness NIR-II Fluorophores, Nano Research, 2020, 13, 2570-2575.

(42) Y. Hu, X. Hao, L. Xu*, X. Xie, B. Xiong, Z. Hu, H. Sun, G. Yin, X. Li, H. Peng* and H. Yang*.Construction of Supramolecular Liquid-Crystalline Metallacycles for Holographic Storage of Colored Images.Journal of the American Chemical Society, 2020, 142(13), 6285-6294.

(41) Z. Li, Q. Yuan, Y. Jiang, J. Warneke, Y.Yang, Z, Hu, H. Sun*, Z. Sun*, X.-B. Wang*. Photoelectron spectroscopy and theoretical investigations of the electronic structures and noncovalent interactions of cyclodextrins- closo dodecaborate anion complexes CDs·B12X122− (X = H and F). Physical Chemistry Chemical Physics, 2020, 22, 7193-7200. <Back Cover>

(40) R. Xu, Z. Hu, X. Wang, Y. Liu, Z. Zhou, J. Xu, Z. Sun, H. Sun, J. Chen*. Intramolecular Charge Transfer in 5-Halogen Cytidines Revealed by Femtosecond Time-resolved Spectroscopy. Journal of Physical Chemistry B. 2020, 124(13), 2560-2567.

(39) H. Ma, C. Liu, Z. Hu, P. Yu, X. Zhu, R. Ma, R. Tian, Z. Sun, C. Zhang, H. Sun*, S. Zhu*, Y. Liang*.Propylenedioxy Thiophene Donor to Achieve Bright Molecular Fluorophores for Biological Imaging in the NIR-II Window. Chemistry of Materials. 2020, 32(5), 2061-2069. <中文报道链接>

@ 2019                                                                                       

(38) R.Tian, Q. Zeng, S. Zhu,* J. Lau,S. Chandra,Z. Hu,G. Niu,D. O. Kiesewetter, H. Sun*, X. Zhang,A. L. Antaris, B. R. Brooks, X. Chen*. Albumin chaperoned cyanine dye yields super bright NIR-II fluorophore with enhanced pharmacokinetics. Science Advances, 2019,5(9),eaaw0672.

(37) Z. Li, Z. Hu, Y. Jiang, Q. Yuan, H. Sun*, X.-B. Wang*, Z. Sun*. Electronic structures and binding motifs of sodium polysulfide clusters NaSn−(n= 5−9): a joint negative ion photoelectron spectroscopy and computational investigation.Journal of Chemical Physics, 2019, 150，244305.

(36) Y. Jiang, Z. Hu, B.Zhou, C. Zhong*, Z. Sun, H. Sun*.Accurate prediction for dynamic hybrid local and charge transfer excited states from optimally-tuned range-separated density functionals.Journal of Physical Chemistry C. 2019, 123 (9), 5616–5625.

(35) C. Zhang, W. Wang, W. Huang, J. Wang, Z. Hu, Z. Lin, T. Yang*, F. Lin, Y. Xing, J. Bai, H. Sun*, Y. Liang*. Methylthio Functionalization of Polymeric Donor for Efficient Solar Cells Processed from Non-Halogenated Solvents. Chemistry of Materials. 2019, 31 (8), pp 3025–3033.

(34) J. Liu, H. Sun, X. He*, Excited-State Properties of Oligoacene Crystals from Fragmentation Quantum Mechanics. Journal of Physical Chemistry A. 2019, 123, 26, 5407-5417.

(33) Z. Zhou, Z. Hu, X. Zhang, M. Jia, X. Wang, H. Su, H. Sun, J. Chen*, J. Xu, pH Controlled Intersystem Crossing and Singlet Oxygen Generation of 8 Azaadenine in Aqueous Solution. ChemPhysChem, 2019, 20 (5), 757–765.

(32) R.Tian, H.Ma, Q. Yang, H. Wan, S. Zhu, S. Chandra,H.Sun,D.Kiesewetter, G.Niu, Y.Liang*,X.Chen*,Rational design of super-contrast NIR-II fluorophore affords high-performance NIR II molecular imaging guided microsurgery.Chemical Science, 2019, 10, 326-332.

@ 2018                                                                                      

(31)J. Zhang, Y. Yang, Z. Li, H. Sun, S. Zhang, Z. Sun, Channel-resolved multiorbital double ionization of molecular Cl2 in an intense femtosecond laser field,Physical Review A. 2018,98,043402

(30)H. Wan, H. Ma,S. Zhu, F. Wang, R. Ma, Q. Yang, Z. Hu, T. Zhu, Z. Ma, Y. Zhong, H. Sun*, Y. Liang*, H. Dai*,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.

(29) S. Zhu; Z. Hu; R. Tian; B. C Yung; Q. Yang; S. Zhao; D. O Kiesewetter; G. Niu; H. Sun*; A. Antaris, X. Chen*. Repurposing Cyanine NIR‐I Dyes Accelerates Clinical Translation of Near‐Infrared‐II (NIR‐II) Bioimaging, Advanced Materials, 2018, 30, 1802546. 

(28) B. Zhou, Z. Hu, Y. Jiang, C. Zhong*, Z. Sun, H. Sun*. Theoretical exploitation of New Acceptor of Molecular Fluorophores for NIR-II Imaging, Physical Chemistry Chemical Physics, 2018, 20, 19759 - 19767.(Front Cover)

(27) J.-L. Brédas*, Y. Li, H. Sun, C. Zhong. Why can high charge-carrier mobilities be achieved along π-conjugated polymer chains with alternating donor-acceptor moieties?Advanced Theory and Simulations, 2018，1 (7), 1800016.

(26) B. Zhou, Z. Hu, Y. Jiang, X. He, Z. Sun, H. Sun*. Benchmark Study of Ionization Potentials and ElectronAffinities of Single-Walled Carbon Nanotubes using Density Functional Theory, Journal of Physics: Condensed Matter, 2018, 30 (21), 315501.

(25) Z. Kuang, G. He, H. Song, X. Wang, Z. Hu, H. Sun, Y. Wan, Q. Guo*, A. Xia*. Conformational Relaxation and Thermally Activated Delayed Fluorescence in Anthraquinone-Based Intramolecular Charge-Transfer Compound.The Journal of Physical Chemistry C, 2018, 122 (7), 3727-3737.

(24) Q. Yang§, Z. Hu§, S. Zhu§, R. Ma, H. Ma, Z. Ma, H. Wan, T.Zhu, Z. Jiang, W. Liu, L. Jiao, H. Sun*, Y. Liang*, H. Dai*, Donor Engineering for NIR-II Molecular Fluorophores with Enhanced Fluorescent Performance. Journal of the American Chemical Society, 2018, 140 (5), 1715–1724.(§equal contribution)

(23) Z. Hu, Z. Sun*, H. Sun*, Design of Zinc Porphyrin-Perylene Diimide Donor-Bridge-Acceptor Chromophores for Large Second-Order Nonlinear Optical Response: A Theoretical Exploration, International Journal of Quantum Chemistry, 2018, 118 (10), e25536. (Cover)

@ 2017 

(22) H. Sun*, Z. Hu, C. Zhong, X. Chen, Z. Sun, J.-L. Brédas*, 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.

(21) Q. Yang, Z. Ma, H. Wang, B. Zhou, S. Zhu, Y. Zhong, J. Wang, H. Wan, A. Antaris, R. Ma, X. Zhang, J. Yang, X. Zhang*, H. Sun*, W. Liu, Y. Liang*, and H. Dai*, Rational Design of Molecular Fluorophores for Biological Imaging in the NIR-II Window, Advanced Materials, 2017, 29, 1605497 <中文报道链接>

(20) Z. Hu, B. Zhou, Z. Sun, H. Sun*, Prediction of Excited-state Properties of Oligoacene Crystals Using Polarizable Continuum Model-Tuned Range-separated Hybrid Functional Approach, Journal of Computational Chemistry, 2017, 38, 569–575  (Cover)

(19) F. Lin§, W. Huang§, H. Sun§, H. Zeng, T. Yang, M. Li, X. Zhang, Y. Liang*, 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(§equal contribution)

(18) Z. Guo, Z. Hu, Z. Sun, H. Sun*, Density Functional Theory Studies on Ionization Energies,Electron Affinities, and Polarization Energies of Organic Semiconductors.Acta Phys.-Chim. Sin. 2017, 33, 1171-1180. (In Chinese)

@ 2016

(17) X. Tian, H. Sun, Q. Zhang*, C. Adachi*, Theoretical predication for transition energies of thermally activated delayed fluorescence molecules,Chinese Chemical Letters,2016,27(8),1445-1452 (Review)

(16) H. Sun*, Z. Hu, C. Zhong, S. Zhang, Z. Sun*, Quantitative Estimation of Exciton Binding Energy of Polythiophene-Derived Polymers Using Polarizable Continuum Model Tuned Range-Separated Density Functional, The Journal of Physical Chemistry C, 2016, 120(15), 8048–8055

(15) H. Sun, S. Ryno, C. Zhong, M. Ravva, Z. Sun, T. Körzdörfer, J.-L. Bredas*, 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

(14) H. Sun*, S. Zhang, C. Zhong, Z. Sun*, Theoretical Study of Excited States of DNA Base Dimers and Tetramers using Optimally Tuned Range-Separated Density Functional Theory, Journal of Computational Chemistry, 2016, 37(7): 684-693  (Inside Cover)

(13) H. Sun*, C. Zhong*, Z. Sun, Recent Advances in the Optimally “Tuned” Range-Separated Density Functional Theory, Acta Phys. -Chim. Sin. 2016, 32 (9), 2197-2208  (Review)

(12) X. Guo, H. Sun, X. Sun*, Structure, Bonding, Electronic Properties of Four Rare Earth Complexes with Phenoxyacetic Acid Ligand: X-ray Diffraction and DFT Studies, Industrial & Engineering Chemistry Research 2016, 55, 6716−6722

@ 2015

(11) H. Sun*, S. Zhang, Z. Sun*, Applicability of Optimal Functional Tuning in Density Functional Calculations of Ionization Potentials and Electron Affinities of Adenine-Thymine Nucleobase Pairs and Clusters, Physical Chemistry Chemical Physics, 2015, 17(6): 4337-4345

(10) H. Sun, C. Zhong, J.-L Brédas*, 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

(9) B. Hsu*, C. Cheng*, C. Luo, S. N. Patel, C. Zhong, H. Sun, J. Sherman, B. H. Lee, L. Ying, M. Wang, G. Bazan, M. Chabinyc, J.-L Brédas, A. Heeger, The Density of States and the Transport Effective Mass in a Highly Oriented Semiconducting Polymer: ElectronicDelocalization in 1D, Advanced Materials, 2015, 27(47): 7759-7765

(8) B. Moore II, H. Sun, N. Govind, K. Kowalski, J. Autschbach*, Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited, Journal of Chemical Theory and Computation, 2015, 11(7): 3305-3320

@ 2014年及以前

(7) H. Sun, J. Autschbach*, 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

(6) H. Sun, J. Autschbach*, 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

(5) H. Sun, X. Tian*, J. Autschbach, Y. Yuan, J. Sun, X. Liu, C. Chen, H. Cao, Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response, Journal of Materials Chemistry C, 2013, 1(36): 5779-5790

(4) H. Sun, X. Tian*, J. Wang, J. Zhang, Y. Yuan, Z. Sun, Theoretical Studies on Molecular and Structures of Mono- and Binuclear Chromium Carbazole Derivatives for Optoelectronics, The Journal of Physical Chemistry A, 2011, 115(50): 14495-14501

(3) H. Sun, X. Tian*, Y. Yuan, J. Sun, Z. Sun, X. Zhuo, Density Functional Theory Study on Vinyl Thiophene Group Conjugated Spirooxazines. Acta Physico-Chimica Sinica, 2011, 27 (8), 1847-1853  (In Chinese)

(2)J. Xu, X. Tian*, Y. Yuan, H. Sun, Photochromism of the spirooxazine doped with PVK, Chemical Reagents, 2011, 7, 012 (In Chinese)

(1) X. Tian*, H. Sun, Y. Yuan, J. Lin, L. Liang, Y. Che, Synthesis and structure of three dichromium hexacarbonyl complexes with (CPPh2)2, (CHPPh2)2, and carbazole bridges, Tetrahedron, 2010, 66(48): 9456-9460

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1. 合作成果“超分子光功能材料精准构筑与性能研究”获得2023年上海市自然科学二等奖