尹兵 - 西北大学 - 化学与材料科学学院

研究领域

计算量子化学: 1)分子磁性的理论研究。2）有机功能分子的理论模拟。 1）分子磁性的理论研究　基于各种自旋哈密顿，利用量子化学计算方法(DFT,Multi-reference ab initio method) 　计算各种耦合常数，通过与实验结果的比较验证分析体系磁学特性背后的物理基础与机理，　理论设计新型磁性功能材料。 2）有机功能分子的理论模拟　理论计算荧光探针类分子的几何结构、电子结构以及吸收发射光谱，通过实验结果与理论　研究的对比和互相验证揭示此类功能分子独特性质的电子基础，促进实验研究更近一步的发展。

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Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands,J Chem Phys,2014,140,094301.(SCI二区TOP,IF=3.164) Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials?A theoretical prospect from combined broken-symmetry density functional theory and ab initio study,J Chem Phys,2013,139,054305.(SCI二区TOP,IF=3.164) The magnetic coupling in manganese-based dinuclear superhalogens and their analogues.A theoretical characterization from combined DFT and BS study，Phys Chem Chem Phys，2012,14,1121.(SCI二区，IF=3.829) Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM:Comparision of different functionals and reliability of structure modeling,J Mol Model,2012,18,2271-2278.(IF=1.984) Combined DFT and NBO study on the electronic basis of Si…N-donor-bond,J Mol Model,2010,16,437-446. Bonding analysis and stability on alternant B16N16 cage and its dimers,J Mol Model,2008,14,789-795. Microwave-Assisted Cascade Cycloaddition for C-N Bond Formation:An Approach to the Construction of 1,4,5,6-Tetrahydropyrimidine and 2-Imidazoline Derivatives.Synthesis,2013,45,2525-2532.第二(IF=2.5) Six-Membered Spirocycle Triggered Probe for Visualizing Hg2+in Living Cells and Bacteria-EPS-Mineral Aggregates.Org Lett,2013,15(17),4334-4337.第三(IF=6.142) DDQ-Induced Dehydrogenation on Heterocycles for C-C Double Bond Formation:Synthesis of 2-Thiazoles and 2-Oxazoles,Chem-Asian J,2013,8,1408-1411.第三(IF=4.572) N-Doped graphene analogue synthesized by pyrolysis of metal tetra-pyridinoporphyrazine with high and stable catalytic activity for oxygen reduction.RSC Adv.,2013,3,9344-9351.第三(IF=2.562) New Two-Dimensional Mn(II)Metal-Organic Framework Featured Spin Canting.Dalton Trans,2013,42,7092-7100.第四(IF=3.806) Three Rhodamine-Based“Off-On”Chemosensors with High Selectivity and Sensitivity for Fe3+Imaging in Living Cells.J Org Chem,2012,77,1143–1147.第三(IF=4.564) A novel rhodamine-based fluorescent and colorimetric“off-on”chemosensor and investigation of the recognizing behavior towards Fe3+.Dyes and Pigments,2012,92,1337–1343.第三(IF=3.532) (2-Bromoethyl)trimethylammonium bromide and thiourea:a comparative study of three crystal structures.J Mol Struc，2009,920(1-3),401–408.第二(IF=1.404) 7-Trifluoromethylquinoline-Functionalized Luminescent Photochromic Spiropyran with the Stable Merocyanine Species Both in Solution and in the Solid State.J Org Chem,2004,69,8924-8931.第四(IF=4.564)