理论计算化学
理论计算化学

2005-09--2008-06   北京师范大学   博士研究生

   

2010-07~2012-09,日本京都大学福井谦一基础化学纪念研究所, 特定研究员
2008-07~现在, 中国科学院理化技术研究所, 助理研究员，副研究员
2005-09~2008-06,北京师范大学, 博士研究生

   

（1） A conjugated phenylene nanocage with a guest-adaptive deformable cavity, Angew. Chem. Int. Ed., 2024, 
（2） Synergistic effect of betaines/dialkyl chain anionic surfactants on interfacial arrangement: A molecular dynamics simulation study, Langmuir, 2024, 
（3） Immiscible liquid-mediated ultrafast ion transport through nanoconfined channels, Nano Energy, 2023, 第 3 作者
（4） Dilational Rheology of Extended Surfactants at the Air/Water and Oil/Water Interfaces: Effect of Propylene Oxide Group Numbers, LANGMUIR, 2023, 第 6 作者
（5） A polycatenated hydrogen-bonded organic framework based on embraced macrocyclic building blocks for fluorescence detection of nitrobenzene in water, JOURNAL OF MATERIALS CHEMISTRY A, 2023, 第 5 作者
（6） Photothermal-enhanced uranium extraction from seawater: A biomass solar thermal collector with 3D ion-transport networks., Adv. Funct. Mater., 2023, 
（7） Conjugated figure-of-eight macrocycles derived from the anthracene photodimer: synthetic execution through intramolecular cyclization and topological manipulation through ring expansion, ORGANIC CHEMISTRY FRONTIERS, 2023, 第 2 作者
（8） Supramolecular photosensitizers using extended macrocyclic hosts for photodynamic therapy with distinct cellular delivery, CHEMICAL SCIENCE, 2023, 第 5 作者
（9） Conjugated figure-of-eight macrocycles derived from the anthracene photodimer: synthetic execution through intramolecular cyclization and topological manipulation through ring expansion, Org. Chem. Front., 2023, 第 2 作者
（10） Molecular dynamics simulation study on interfacial behaviors of betaines and extended surfactants., Coll. Surf. A: Physicochem. Eng. Asp., 2023, 
（11） Effect of oxyethylene and oxypropylene groups on the interfacial structure and property of extended surfactants: Molecular simulation and experimental study., J. Mol. Liq., 2023, 
（12） Adsorption of polyhaloalkane vapors by adaptive macrocycle crystals of WreathArene through C-halogen center dot center dot center dot pi nteractions, CHINESE CHEMICAL LETTERS, 2022, 第 3 作者
（13） Synthesis of finite molecular nanotubes by connecting axially functionalized macrocycles, CCS Chemistry, 2022, 第 2 作者
（14） A helical shape of polyoxypropylene chain for extended surfactant molecule at the water/oil interface: theoretical and experimental study., Fuel, 2022, 
（15） Adsorptive separation of cyclohexanol and cyclohexanone by nonporous adaptive crystals of RhombicArene, CHEMICAL SCIENCE, 2021, 第 2 作者
（16） A reversible underwater glue based on photo- and thermo-responsive dynamic covalent bonds, MATERIALS HORIZONS, 2020, 第 3 作者
（17） Tailoring the chemical structures and nonliear optical properties of julolidinyl-based chromophores by molecular engineering, DYES AND PIGMENTS, 2020, 第 3 作者
（18） Biomimetic Nacre-Like Silk-Crosslinked Membranes for Osmotic Energy Harvesting, ACS NANO, 2020, 第 2 作者
（19） BowtieArene: A Dual Macrocycle Exhibiting Stimuli-Responsive Fluorescence, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 第 2 作者
（20） Multiple-State Emissions from Neat, Single-Component Molecular Solids: Suppression of Kasha's Rule, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 第 2 作者
（21） Long-Range Ordered Water Correlations between A���T/C���G Nucleotides, MATTER, 2020, 第 2 作者
（22） Pure Organic Room Temperature Phosphorescence from Unique Micelle-Assisted Assembly of Nanocrystals in Water, ADVANCED FUNCTIONAL MATERIALS, 2020, 第 3 作者
（23） Identifying a Real Catalyst of NiFe-Hydrogenase Mimic for Exceptional H(2)Photogeneration, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 第 3 作者
（24） Photoredox Catalysis of Aromatic beta-Ketoesters for in Situ Production of Transient and Persistent Radicals for Organic Transformation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 第 3 作者
（25） Visible-Light-Triggered Selective Intermolecular 2+2 Cycloaddition of Extended Enones: 2-Oxo-3-enoates and 2,4-Dien-1-ones with Olefins, JOURNAL OF ORGANIC CHEMISTRY, 2019, 第 4 作者
（26） A novel chromophore containing a Michler���s donor and a tricyanofuran acceptor with enhanced nonlinear optical properties, MATERIALS LETTERS, 2019, 第 4 作者
（27） Improved electro-optical property by introducing stronger acceptor to thermal stable chromophores using modified julolidine as donor, DYES AND PIGMENTS, 2019, 第 2 作者
（28） Achieving excellent electro-optic activity of chromophores by introducing a stronger electron donor and modifying the ��-bridge, DYES AND PIGMENTS, 2019, 第 5 作者
（29） Proton mediated spin state transition of cobalt heme analogs (vol 10, 2303, 2019), NATURE COMMUNICATIONS, 2019, 第 5 作者
（30） Pure Organic Room Temperature Phosphorescence from Excited Dimers in Self-Assembled Nanoparticles under Visible and Near-Infrared Irradiation in Water., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2019, 第 2 作者
（31） Achieving excellent electro-optic activity of chromophores by introducing a stronger electron donor and modifying the pi-bridge, DYES AND PIGMENTS, 2019, 第 5 作者
（32） Proton mediated spin state transition of cobalt heme analogs, NATURE COMMUNICATIONS, 2019, 第 5 作者
（33） Enhanced electro-optic activity and thermal stability by introducing rigid steric hindrance groups into double-donor chromophore, DYES AND PIGMENTS, 2018, 第 4 作者
（34） Structure-property analysis of julolidine-based nonlinear optical chromophores for the optimization of microscopic and macroscopic nonlinearity, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 8 作者  通讯作者
（35） Structure-function relationship exploration for enhanced electro-optic activity in isophorone-based organic NLO chromophores, DYES AND PIGMENTS, 2018, 第 3 作者
（36） Site-isolation of nonlinear optical chromophores to suppress the dipole-dipole interactions for improved electro-optic performance, MATERIALS LETTERS, 2017, 第 7 作者
（37） Synthesis and characterization of a novel indoline based nonlinear optical chromophore with excellent electro-optic activity and high thermal stability by modifying the pi-conjugated bridges, JOURNAL OF MATERIALS CHEMISTRY C, 2017, 第 3 作者
（38） Structural control of side-chain chromophores to achieve highly efficient electro-optic activity, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 第 4 作者
（39） Synthesis of chromophores with ultrahigh electro-optic activity: Rational combination of the bridge, donor and acceptor groups, DYES AND PIGMENTS, 2017, 第 2 作者
（40） General and Efficient Intermolecular 2+2 Photodimerization of Chalcones and Cinnamic Acid Derivatives in Solution through Visible-Light Catalysis, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 第 7 作者
（41） Identifying key intermediates generated in situ from Cu(II) salt���catalyzed C���H functionalization of aromatic amines under illumination, SCIENCE ADVANCES, 2017, 第 8 作者
（42） Enhancement of electro-optic properties of bis(N, N-diethyl)aniline based second order nonlinear chromophores by introducing a stronger electron acceptor and modifying the pi-bridge, JOURNAL OF MATERIALS CHEMISTRY C, 2017, 第 3 作者
（43） Enhanced electro-optic activity from the triarylaminophenyl-based chromophores by introducing different steric hindrance groups, MATERIALS LETTERS, 2017, 第 8 作者
（44） Coumarin-Based Boron Complexes with Aggregation-Induced Emission, JOURNAL OF ORGANIC CHEMISTRY, 2017, 第 4 作者
（45） The important role of the isolation group (TBDPS) in designing efficient organic nonlinear optical FTC type chromophores, DYES AND PIGMENTS, 2017, 第 3 作者
（46） Synthesis of novel nonlinear optical chromophores: achieving enhanced electro-optic activity and thermal stability by introducing rigid steric hindrance groups into the julolidine donor, JOURNAL OF MATERIALS CHEMISTRY C, 2017, 第 2 作者
（47） Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 第 1 作者  通讯作者
（48） Bidirectional Singlet and Triplet Energy Transfer via the 2-Ureido-41H-pyrimidinone Quadruple Hydrogen-Bonded Module, JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 第 2 作者
（49） Proton Transfer Mechanism of Organocatalyzed Isomerization of Alkynoates into Allenoates: Enantioselectivity and Reversibility. A DFT Study, ACS CATALYSIS, 2016, 第 1 作者
（50） Tracking Co(I) Intermediate in Operando in Photocatalytic Hydrogen Evolution by X-ray Transient Absorption Spectroscopy and DFT Calculation, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 第 3 作者
（51） Keto-benzoh-Coumarin-Based Near-Infrared Dyes with Large Stokes Shifts for Bioimaging Applications, CHEMISTRY-AN ASIAN JOURNAL, 2016, 第 3 作者
（52） The design of nonlinear optical chromophores exhibiting large electro-optic activity and high thermal stability: The role of donor groups, DYES AND PIGMENTS, 2016, 第 2 作者
（53） Deep-red and near-infrared xanthene dyes for rapid live cell imaging, JOURNAL OF ORGANIC CHEMISTRY, 2016, 第 4 作者
（54） Synthesis and characterization of one novel second-order nonlinear optical chromophore based on new benzoxazin donor, MATERIALS LETTERS, 2016, 第 6 作者
（55） Conformation-Controlled Diplatinum(II)-Ferrocene Dyads to Achieve Long-Lived Charge-Separated States, CHEMISTRY-A EUROPEAN JOURNAL, 2016, 第 5 作者
（56） Synthesis of novel nonlinear optical chromophores: achieving excellent electro-optic activity by introducing benzene derivative isolation groups into the bridge, JOURNAL OF MATERIALS CHEMISTRY C, 2015, 第 7 作者
（57） Auxiliary donor for tetrahydroquinoline-containing nonlinear optical chromophores: enhanced electro-optical activity and thermal stability, JOURNAL OF MATERIALS CHEMISTRY C, 2015, 第 3 作者
（58） Synthesis and optical nonlinear properties of novel Y-shaped chromophores with excellent electro-optic activity, JOURNAL OF MATERIALS CHEMISTRY C, 2015, 第 2 作者
（59） A systematic study of the structure-property relationship of a series of nonlinear optical (NLO) julolidinyl-based chromophores with a thieno3,2-bthiophene moiety, JOURNAL OF MATERIALS CHEMISTRY C, 2015, 第 2 作者
（60） Microwave-assisted synthesis of novel julolidinyl-based nonlinear optical chromophores with enhanced electro-optic activityMicrowave-assisted synthesis of novel julolidinyl-based nonlinear optical chromophores with enhanced electro-optic activity, RSC ADVANCES, 2014, 第 2 作者
（61） S-0 -> S-3 transition in recombination products of photodissociated dihalomethanes, MOLECULAR PHYSICS, 2014, 第 2 作者
（62） Donor modification of nonlinear optical chromophores: Synthesis, characterization, and fine-tuning of chromophores' mobility and steric hindrance to achieve ultra large electro-optic coefficients in guest���host electro-optic materials, DYES AND PIGMENTS, 2014, 第 3 作者
（63） Comparison of nonlinear optical chromophores containing different conjugated electron-bridges: the relationship between molecular structure-properties and macroscopic electro-optic activities of materials, RSC ADVANCES, 2014, 第 2 作者
（64） Theoretical Study on the Photodissociation of Methylamine Involving S-1, T-1, and S-0 States, JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 第 1 作者
（65） CASPT2 Study of Photodissociation Pathways of Ketene, JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 第 1 作者
（66） Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 第 3 作者
（67） No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO+O-2, SCIENCE, 2012, 第 3 作者
（68） Light emission in firefly: a theoretical study, LUMINESCENCE, 2012, 第 5 作者
（69） Synthesis of novel nonlinear optical chromophore to achieve ultrahigh electro-optic activity, CHEMICAL COMMUNICATIONS, 2012, 第 5 作者
（70） Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 第 1 作者
（71） Structural properties of hydroxyl-substituted alkyl benzenesulfonates at the water/vapor and water/decane interfaces, SCIENCE CHINA-CHEMISTRY, 2011, 第 2 作者  通讯作者
（72） Structural properties of hydroxyl-substituted alkyl benzenesulfonates at the water/vapor and water/decane interfaces, Structural properties of hydroxyl-substituted alkyl benzenesulfonates at the water/vapor and water/decane interfaces, 中国科学：化学英文版, 2011, 第 2 作者
（73） 羟基取代的烷基苯磺酸盐在水/气和水/癸烷界面的结构特点（摘要）, 中国科学：化学, 2011, 第 2 作者
（74） Excited-State Roaming Dynamics in Photolysis of a Nitrate Radical, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2011, 第 1 作者
（75） 阴离子表面活性剂在水/正烷烃界面的分子动力学模拟, Molecular Dynamics Simulation of Anionic Surfactant at the Water/n-Alkane Interface, 物理化学学报, 2010, 第 1 作者
（76） Molecular dynamics study of the water/n-alkane interface, SCIENCE CHINA-CHEMISTRY, 2010, 第 1 作者  通讯作者
（77） Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 第 4 作者
（78） 利用β-环糊精-发色团分子超分子包合物减弱非线性发色团分子间静电相互作用的新方法, A Novel Approach to Reduce Electrostatic Interactions Between the NLO Chromophores by Forming a ��-Cyclodextrin-Chromophore Inclusion Compound, 影像科学与光化学, 2010, 第 3 作者
（79） Molecular Dynamics Simulation of Anionic Surfactant at the Water/n-Alkane Interface, ACTA PHYSICO-CHIMICA SINICA, 2010, 第 1 作者  通讯作者
（80） 利用β-环糊精-发色团分子超分子包合物减弱非线性发色团分子间静电相互作用的新方法（英文）, A Novel Approach to Reduce Electrostatic Interactions Between the NLO Chromophores by Forming a ��-Cyclodextrin-Chromophore Inclusion Compound, IMAGING SCIENCE AND PHOTOCHEMISTRY, 2010, 第 3 作者

   

（ 1 ） 光化学反应机理的理论研究, 负责人, 国家任务, 2021-12--2026-11
（ 2 ） 油/水/岩石相互作用力及离子水合桥调控机制, 负责人, 国家任务, 2020-06--2025-05
（ 3 ） 基态激发态roaming机理的理论研究, 负责人, 国家任务, 2015-01--2018-12
（ 4 ） 基于电光极化聚合物的新型太赫兹辐射源材料特性及机理的研究, 参与, 国家任务, 2012-01--2014-12
（ 5 ） 烷基苯磺酸盐界面结构与性质的理论研究, 负责人, 国家任务, 2011-01--2013-12