孙海涛

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。

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理论方面：

1.基于“最优调控”区间分离密度泛函理论，发展高效精确模拟分子团簇体系光学性质的计算模拟方法以及面向新能源领域和生物成像领域的新型有机光电功能材料的分子设计和多尺度模拟；

2.基于混合量子-经典分子动力学等方法研究在光物理化学过程中激发态电子结构和电子电离动力学过程（Dyson轨道、振动分辨吸收/荧光光谱、光电子能谱模拟等）；

实验方面：

1.基于分子离子团簇的精密光场测控技术，构建国际先进的尺寸选择低温分子离子团簇高分辨飞秒电子 - 离子动

量成像系统，着重研究涉及生命、能源、材料、环境等紧密相关分子相互作用、反应动力学及其量子相干调控;

2.基于高亮度飞秒电子射频压缩技术，构建原子尺度、飞秒时间分辨分子四维成像系统，着重研究涉及生命、能

源、材料、环境等紧密相关分子超快动力学及其相干调控； 

封面文章 (Cover Gallery)

      

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海外合作：课题组有丰富的海外合作关系，与美国西北太平洋国家实验室（PNNL）、美国纽约州立大学布法罗分校(UB)、美国亚利桑那大学(UA)、德国马克斯 - 普朗克研究所等课题组长期保持良好的合作关系，因此课题组也将提供众多学术交流机会，帮助学生拓展专业知识和开阔眼界。

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@ Selected Publications (SCI一区及ESI高被引论文，第一/*通讯作者)

(43) Molecular Engineering of Fused-ring Acceptor Molecules Toward High Brightness NIR-II Fluorophores, Nano Research, 2020, in press. (SCI一区)

(39) 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> (SCI一区)

(38) Albumin chaperoned cyanine dye yields super bright NIR-II fluorophore with enhanced pharmacokinetics. Science Advances, 2019,5(9), eaaw0672. (SCI一区)

(35) Methylthio Functionalization of Polymeric Donor for Efficient Solar Cells Processed from Non-Halogenated Solvents. Chemistry of Materials. 2019, 31 (8), pp 3025–3033. （SCI一区）

(30) 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. （SCI一区）

(29) Repurposing Cyanine NIR‐I Dyes Accelerates Clinical Translation of Near‐Infrared‐II (NIR‐II) Bioimaging, Advanced Materials, 2018, 30, 1802546. （SCI一区）

(24) 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，SCI一区)

(22) 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. （SCI一区）

(21) 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，SCI一区)

(19) 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 (SCI一区)

(15) 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

(13) 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）

(10) 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 > 177 )

(7) 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 > 103）

(6) 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 > 90）

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@ 2020 (*通讯作者)

(53) F. Wang, Z. Hu, Y. Jiang, X.-B. Wang, Z. Sun, H. Sun*，Journal of Chemical Theory and Computation, 2020, to be submitted.  

(52) Z. Hu, F. Yang, Y. Yang, C. Zhong, X.-B. Wang, Z. Sun, H. Sun*, Journal of Physical Chemical Lett. 2020, to be submitted.

(51) Z. Li, Z. Hu, Y. Jiang, Y. Yang, C.Zhong, H. Sun*, X.-B. Wang*, Z. Sun*. Journal of Chemical Physics, 2020, to be submitted.

(50) L. Bai, J. Shen, Q. Zhao, D. Qi, Y. Yang, C. Zhong*, Z. Sun*, H. Sun*， Journal of Physical Chemistry C. 2020, to be submitted.

(49) Y. Jiang, Z. Hu, Y. Yang, X.-B. Wang, Z. Sun, H. Sun*. 2020, Journal of Physical Chemistry B. to be submitted.

(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. Angew. Chem. Int. Edit. 2020, submitted.

(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*, Non-fullerene Acceptor Fluorination Induced Active Layer Morphology Directs the Exciton Dissociation, Activation Energy, and Free Charge Recombination in Efficient Organic Solar Cells, Advanced Energy Materials. 2020, submitted.

(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, submitted. 

(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, in press. （In Chinese）

(44) W. Wu, L. Bai, Z. Chen, H. Sun, G. Zhen, R. Zhan, Y. Shen, J. Qian, Z. Sun, Y. Song*.Interface engineering of 2D/2D GO-BiOCl nanocomposite as an efficient catalyst for oxidation of VOCs in non-thermal plasma system, ACS Applied Materials & Interfaces,2020, in revision.

(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, in press.

(42) Y. Hu, X. Hao, L. Xu*, X. Xie, B. Xiong, Z. Hu, H. Sun, G. Yin, X. Li, H. Peng* and H.B. 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  (In Chinese) (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