张珉

项目：
1. 用于CO2还原的Lindqvist型多酸基二维材料的设计及机理研究，省、市、自治区科技项目，2021年
2. 基于多组态自洽场方法的自旋极化化学键研究及应用，国家自然科学基金项目，2016年
3. 有机太阳能电池二氧化钛界面与敏化分子电子转移过程的机理研究(高性能计算)，省、市、自治区科技项目，2015年
4. 有机太阳能电池二氧化钛界面与蒽基敏化分子电子转移过程的机理研究，省、市、自治区科技项目，2015年
5. 硅纳米管及化学修饰和缺陷结构电子输运性能的密度泛函研究，国家自然科学基金项目，2012年
6. 层状MoS2电子传输性能的理论研究，省、市、自治区科技项目，2012年
7. 第三族氮化物纳米管稳定性和光学性质的理论研究，校内自然科学青年基金，2009年
论文：
1. Selective Encapsulation and Chiral Induction of C60 and C70 Fullerenes by Axially Chiral Porous Aromatic Cages，ANGEWANDTE CHEMIE-INTERNATIONAL EDITION，2023年
2. Fascinating Electrocatalysts with Dispersed Di-Metals in MN3-M'N4 Moiety as Two Active Sites Separately for N2 and CO2 Reduction Reactions and Jointly for C-N Coupling and Urea Production，Small Methods，2023年
3. A rational design of polymers through donor modulation to weaken the aggregation-caused quenching effect for NIR-II fluorescence imaging，JOURNAL OF MATERIALS CHEMISTRY B，2023年
4. Two-dimensional conductive pi-conjugated metal-organic frameworks as promising electrocatalysts for highly efficient hydrogen evolution reaction，APPLIED SURFACE SCIENCE，2022年
5. A theoretical analysis on the electron and energy transfer between host and guest materials in phosphor–doped OLED，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2022年
6. Establishing the Principal Descriptor for Electrochemical Urea Production via the Dispersed Dual-Metals Anchored on the N-Decorated Graphene，ADVANCED SCIENCE，2022年
7. Two-dimensional graphdiyne analogue containing Mo-coordinated porphyrin covalent organic framework as a high-performance electrocatalyst for nitrogen fixation，APPLIED SURFACE SCIENCE，2022年
8. All-Solid-State Z-scheme Ta3N5/Bi/CaTaO2N photocatalyst transformed from perovskite CaBi2Ta2O9 for efficient overall water splitting，CHEMICAL ENGINEERING JOURNAL，2022年
9. A supported Cr-Cr sextuple bond in an all-metal cluster，DALTON TRANSACTIONS，2022年
10. Non-metal boron atoms on a CuB12 monolayer as efficient catalytic sites for urea production，CHEMICAL SCIENCE，2022年
11. CO2 electroreduction performance of transition metals supported on g-C(CN)3 monolayer with specific TMN3 active sites，APPLIED SURFACE SCIENCE，2022年
12. Nano-pyramid-type Co-ZnO/NC for hydrogen transfer cascade reaction between alcohols and nitrobenzene，APPLIED CATALYSIS B-ENVIRONMENTAL，2022年
13. Sulphur-Bridged BAl5S5+ with 17 Counting Electrons: A Regular Planar Pentacoordinate Boron System，MOLECULES，2021年
14. Elongated heterometal double-sites promote nitrogen reduction on two-dimensional MM′B7 monolayers，JOURNAL OF MATERIALS CHEMISTRY A，2021年
15. Theoretical Simulations of Thermochromic and Aggregation-Induced Emission Behaviors of a Series of Red-Light Anthracene-o-carborane Derivatives，CHEMISTRY-A EUROPEAN JOURNAL，2021年
16. Rh@C8N8 monolayer as a promising single-atom-catalyst for overall water splitting，APPL SURF SCI，2021年
17. Theoretical study on the photocyclization reactivity mechanism in a diarylethene derivative with multicolour fluorescence modulation，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2021年
18. Effective CO Migration among Multiabsorbed Sites Achieves the Low-Barrier and High-Selective Conversion to C2 Products on the Ni2B5 Monolayer，ACS APPLIED MATERIALS & INTERFACES，2021年
19. 1,2-dimethyl-3-propylimidazolium iodide as a multiple-functional redox mediator for Li-O2 batteries: In situ generation of a "self-defensed" SEI layer on Li anode，CHEM ENG J，2021年
20. Copper dimer anchored in g-CN monolayer as an efficient electrocatalyst for CO2 reduction reaction: a computational study，Advanced Theory and Simulations，2020年
21. The Al≡Al triple bond in Al2X5+ and Al2X62+ (X = Li, Na) clusters with multiple alkali metal coordination，NEW J CHEM，2020年
22. A two-dimensional conductive Mo-based covalent organic framework as an efficient electrocatalyst for nitrogen fixation，JOURNAL OF MATERIALS CHEMISTRY A，2020年
23. All Boron Atoms in a ScB12 Monolayer Contribute to the Hydrogen Evolution Reaction，J PHYS CHEM C，2020年
24. Computational Study of spx(x=1-3)-Hybridized Be-Be Bonds Stabilized by Amidinate Ligands，CHEM-EUR J，2020年
25. An intriguing window opened by a metallic two-dimensional Lindqvist-cobaltporphyrin organic framework as an electrochemical catalyst for the CO2 reduction reaction，JOURNAL OF MATERIALS CHEMISTRY A，2020年
26. 平面四配位和五配位的B6S5团簇，CHEM J CHINESE U，2020年
27. Can we utilize the higher Frenkel exciton state in biazulene diimides-based non-fullerene acceptors to promote charge separation at the donor/acceptor interface ?，NEW J CHEM，2020年
28. Ultrahigh capacity 2D anode materials for lithium/sodium-ion batteries: an entirely planar B7P2 monolayer with suitable pore size and distribution，JOURNAL OF MATERIALS CHEMISTRY A，2020年
29. Ultra stable multinuclear metal complexes as homogeneous catalysts for visible-light driven syngas production from pure and diluted CO2，J CATAL，2020年
30. All-Metallic Zn=Zn Double-PI Bonded Octahedral Zn2M4 (M=Li, Na) Clusters with Negative Oxidation State of Zinc，CHEMPHYSCHEM，2020年
31. A BPt4S4 cluster: a planar tetracoordinate boron system with three charges all at their global energy minima，NEW J CHEM，2020年
32. Theoretically exploring the luminescence mechanism tuned by intermolecular weak interactions of a mechanochromic 9-anthryl gold(I) isocyanide complex，J PHOTOCH PHOTOBIO A，2020年
33. Theoretical Insight into Multiple Charge-Transfer Mechanisms at the P3HT/Nonfullerenes Interface in Organic Solar Cells，ACS SUSTAINABLE CHEMISTRY & ENGINEERING，2019年
34. Be≡Be triple bond in Be2X4Y2 clusters (X = Li, Na and Y = Li, Na, K) and a perfect classical Be≡Be triple bond presented in Be2Na4K2，DALTON T，2019年
35. Two-Dimensional Cobaltporphyrin-based Cobalt-Organic Framework as an Efficient Photocatalyst for CO2 Reduction Reaction: A Computational Study，ACS SUSTAINABLE CHEMISTRY & ENGINEERING，2019年
36. Planar NiC3 as a reversible anode material with high storage capacity for lithium-ion and sodium-ion batteries，JOURNAL OF MATERIALS CHEMISTRY A，2019年
37. TMC (TM = Co, Ni, and Cu) monolayers with planar pentacoordinate carbon and their potential applications，JOURNAL OF MATERIALS CHEMISTRY C，2019年
38. A theoretical exploration on why the replacement of hexyl group by alkoxycarbonyl in P3HT could greatly improve the performance of non-fullerene organic solar cell，JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS，2019年
39. A probe into underlying factors affecting utrafast charge transfer at Donor/IDIC interface of all-small-molecule nonfullerene organic solar cells，J PHOTOCH PHOTOBIO A，2019年
40. Insight into Spin-Orbital Interaction using MCSCF Method: A Special Analysis of the 1Eg + Electronic State in C2 and the Linear Polyacetylenic C4 and C6，J COMPUT CHEM，2019年
41. Towards red-light o-carborane derivatives with both aggregation induced emission and thermally activated delayed fluorescence combining quantum chemistry calculation with molecular dynamics simulation，JOURNAL OF MATERIALS CHEMISTRY C，2019年
42. 硫铝桥键稳定平面CAl4结构的理论研究，CHEM J CHINESE U，2018年
43. fluorescence, Phosphorescence, or Delayed Fluorescence?-A Theoretical Exploration on the Reason Why a Series of Similar Organic Molecules Exhibit Different Luminescence Types，J PHYS CHEM C，2018年
44. Beryllium-Beryllium double-Pi bonds in the octahedral cluster of Be2(u2-X)4 (X=Li, Cu, BeF)，PHYS CHEM CHEM PHYS，2018年
45. A theorectical design of performant chlorinated benzothiadiazole-based polymers as donor for organic photovoltaic devices，ORG ELECTRON，2018年
46. Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells，THEOR CHEM ACC，2018年
47. Exploring more effective polymer donors for the famous non-fullerene acceptor ITIC in organic solar cells by increasing electron-withdrawing ability，ORG ELECTRON，2018年
48. From blue to full color-theoretical design and characterization of a series of Ir(III) complexes containing azoline ligand with potential application in OLEDs，DALTON T，2017年
49. A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells，J MOL GRAPH MODEL，2017年
50. How does a little difference in structure determine whether molecules have thermally activated delayed fluorescence characteristic or not?，ORG ELECTRON，2017年
51. Electrochemical and diffuse reflectance study on tetrahedral e-Keggin-based metal-organic frameworks，RSC ADVANCES，2017年
52. Di-/Trinuclear cationic Ir(III) complexes: design, synthesis and application for highly sensitive and selective detection of TNP in aqueous solution，SENSOR ACTUAT B-CHEM，2017年
53. Theoretical design of three-dimensional non-fullerene acceptor materials based on an arylenediimide unit towards high efficiency organic solar cells，NEW J CHEM，2017年
54. Investigation on the effect of connected bridge on thermally activated delayed fluorescence property for DCBPy emitter，DYES PIGMENTS，2017年
55. Influence of Aggregation on the Structure and Fluorescent Properties of a Tetraphenylethylene Derivative: a Theoretical Study，CHEMPHYSCHEM，2017年
56. Conductive metal adatoms adsorbed on grapheme nanoribbons: a first-principles study of electronic structures, magnetization and transport properties，JOURNAL OF MATERIALS CHEMISTRY C，2017年
57. Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?，J CHEM PHYS，2016年
58. Triptycences as thermally activated delayed fluorescence materials: Effect of pi-conjugation length and donors，CHEM PHYS LETT，2016年
59. Theoretical design and characterization of high-efficiency organic dyes with different electron-withdrawing groups based on C275 toward dye-sensitized solar cells，NEW J CHEM，2016年
60. The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study，PHYS CHEM CHEM PHYS，2016年
61. Dye regeneration mechanisms of dye sensitized solar cells: Quantum chemical studies on the interaction between iodide and O/S-containing organic dyes，DYES PIGMENTS，2016年
62. Towards an efficient blue emission cationic Ir(iii) complex with azole-type ancillary ligands: a joint theoretical and experimental study，NEW J CHEM，2016年
63. Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3ag and 2au，CHEMICAL SCIENCE，2016年
64. A Highly Energetic N-Rich Zeolite-Like Metal-Organic Framework with Excellent Air Stability and Insensitivity，Advanced Science，2015年
65. Efficient piezochromic luminescence from tetraphenylethene functionalized pyridine-azole derivatives exhibiting aggregation-induced emission，DYES PIGMENTS，2015年
66. Theoretical investigation of armchair silicene nanoribbons with application in stretchable electronics，JOURNAL OF MATERIALS CHEMISTRY C，2015年
67. Efficient improvements in the performance of Ru(II) π-expanded terpyridyl dyes in dye-sensitized solar cells: A theoretical study，J PHOTOCH PHOTOBIO A，2015年
68. A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization，PHYS CHEM CHEM PHYS，2014年
69. Self-assembly and photocatalytic hydrogen evolution of a niobium-containing polyoxometalate，INORG CHEM COMMUN，2014年
70. Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation，J POWER SOURCES，2014年
71. Theoretical characterization and design of highly efficient iridium (III) complexes bearing guanidinate ancillary ligand，J MOL GRAPH MODEL，2014年
72. 面向免费师范生的结构化学课程教学改革探索，长春师范大学学报（自然科学版），2014年
73. After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF，J COMPUT CHEM，2013年
74. Structure-dependent optical properties of single-walled silicon nanotubes，PHYS CHEM CHEM PHYS，2012年
75. Low-loss transmission band in photonic crystal waveguides with sharp cutoff at a frequency below the bandgap，OPT COMMUN，2011年
76. A novel route for designing C60 derivatives with large first hyperpolarizability:Cage-opened cases，SYNTHETIC MET，2011年
77. Relaxed fabrication tolerance for self-imaging photonic crystal waveguide splitters using a tapered multimode interference region，OPT LETT，2011年
78. Direct slow-light excitation in photonic crystal waveguides forming ultra-compact splitters，OPT EXPRESS，2011年
79. 1x3 beam splitter for TE polarization based on self-imaging phenomena in photonic crystal waveguides，OPT EXPRESS，2010年
80. Theoretical Investigation on Electronic Transition of Tris(8-quinolinolate) Aluminum Grafted on Poly(p-phenylenevinylene) Units with the Localized-density-matrix Method，CHINESE J CHEM，2009年
81. Theoretical study on a novel series of fullerene-containing organometallics Fe(η(5)-C55X5)(2) (X = CH, N, B) and their large third-order Nonlinear optical properties，J PHYS CHEM A，2008年
82. Unprecedented Dinuclear Tin Derivative of Deprotonated β–Cyclodextrins，INORG CHEM，2008年
83. Structure and electrochemical properties of polyamide and polyaniline，J APPL POLYM SCI，2008年
84. Theoretical study on endohedral complexes C2H2-C60, C2H4-C60, and C2H6-C60，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2008年
85. 单壁碳纳米管内包合有机小分子（乙炔，乙烯和乙烷）结构的理论研究，CHEM J CHINESE U，2007年
86. Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm)2 (PyIm=2(2'-pyridine)-imidazole) in excited state，CHEM PHYS LETT，2006年
87. Electronic Properties of Strandberg Anions:A DFT study of [X2Mo5O23](n-), (X = P-V, S-VI, As-V, Se-VI), and [(RP)(2)Mo5O21](4-) (R = H, CH3, C2H5)，INT J QUANTUM CHEM，2005年
88. Theoretical interpretation of different nanotube morphologies among Group III (B, Al, Ga) nitrides，CHEM PHYS LETT，2005年
89. Absolute configuration determination of a new chiral rigid bisetherketone macrocycle containing binaphthyl and thioether moieties by vibrational circular dichroism，MACROMOL CHEM PHYS，2005年
90. Electronic Properties and Stability of DititaniumⅣ Substituted α-Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT，INORG CHEM，2005年
91. Why Does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative?Analysis of Stability,Bonding Character,and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study，J PHYS CHEM B，2004年
92. 卤素取代螺旋共轭化合物的电子光谱和二阶非线性光学性质的理论研究，东北师大学报（自然科学版），2004年
93. 六元环硼氮烷对称取代方酸的电子光谱和非线性光学性质的DFT研究，CHEM J CHINESE U，2003年
94. Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH3)2]+(M=Cu, Ag, Au)，SYNTHETIC MET，2003年
95. Calculated UV-Visible spectra and third-order nonlinear optical properties of heteroaromatic derivatives of stilbene inserted with 1,3-squaraine,，SYNTHETIC MET，2003年
96. Why silicon nanotubes stably exist in armchair structure?，CHEM PHYS LETT，2003年
97. 一个实用的化学软件——ISIS/Draw2.3，大学化学，2002年