耿允

项目：
1. 有机太阳能电池中给受体界面电子转移过程的理论探讨，省、市、自治区科技项目，2015年
2. 有机太阳能电池中给受体界面电子转移过程的理论研究与材料设计，企事业单位委托科技项目，2013年
3. 染料敏化太阳能电池中染料/半导体界面电子转移过程的理论探讨和染料设计，国家自然科学基金项目，2012年
4. 萘基n型有机半导体传输性质的理论研究与材料设计，省、市、自治区科技项目，2012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. Theoretical Insight on the High Reactivity of Reductive Elimination of NiIII Based on Energy- and Electron-Transfer Mechanisms，INORGANIC CHEMISTRY，2023年
4. Chiral self-sorting and guest recognition of porous aromatic cages，NATURE COMMUNICATIONS，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. Boosting ultralong organic phosphorescence performance by synergistic heavy-atom effect and multiple intermolecular interactions in molecular crystal，JOURNAL OF MATERIALS CHEMISTRY C，2022年
7. Establishing the Principal Descriptor for Electrochemical Urea Production via the Dispersed Dual-Metals Anchored on the N-Decorated Graphene，ADVANCED SCIENCE，2022年
8. Theoretical search of a simple characteristic for long-lived organic room-temperature phosphorescence materials with H aggregation，JOURNAL OF MATERIALS CHEMISTRY C，2022年
9. Organic Supramolecular Zippers with Ultralong Organic Phosphorescence by a Dexter Energy Transfer Mechanism，ANGEWANDTE CHEMIE-INTERNATIONAL EDITION，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. Springboard Role for Iridium Photocatalyst: Theoretical Insight of C(sp3)-N Cross-Coupling by Photoredox-Mediated Iridium/Copper Dual Catalysis versus Single-Copper Catalysis，CHEMCATCHEM，2022年
13. The interesting luminescence behavior and rare nonlinear optical properties of the {Ag55Mo6} nanocluster，RSC ADVANCES，2021年
14. Whether the combination of AIE and TADF functional groups produces AIE-type TADF? -A theoretical study on the synergistic effect of TPE and carbazole donor group/thianthrene-tetraoxide acceptor group，DYES AND PIGMENTS，2021年
15. Charge Transfer Mechanisms Regulated by the Third Component in Ternary Organic Solar Cells，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2021年
16. Supramolecular oligourethane gels as light-harvesting antennae: achieving multicolour luminescence and white-light emission through FRET，JOURNAL OF MATERIALS CHEMISTRY C，2021年
17. Sulphur-Bridged BAl5S5+ with 17 Counting Electrons: A Regular Planar Pentacoordinate Boron System，MOLECULES，2021年
18. Photocatalytic C(sp3)-O/N Cross-Couplings by NaI-PPh3/CuBr Cooperative Catalysis: Computational Design and Experimental Verification，ACS CATALYSIS，2021年
19. Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2021年
20. Elongated heterometal double-sites promote nitrogen reduction on two-dimensional MM′B7 monolayers，JOURNAL OF MATERIALS CHEMISTRY A，2021年
21. Radical Mechanism of IrIII/NiII-Metallaphotoredox-Catalyzed C(sp3)–H Functionalization Triggered by Proton-Coupled Electron Transfer: Theoretical Insight，CCS Chemistry，2021年
22. 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
23. Rh@C8N8 monolayer as a promising single-atom-catalyst for overall water splitting，APPL SURF SCI，2021年
24. Theoretical study on the photocyclization reactivity mechanism in a diarylethene derivative with multicolour fluorescence modulation，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2021年
25. Porous Ni-Mo bimetallic hybrid electrocatalyst by intermolecular forces in precursors for enhanced hydrogen generation，CHEMICAL ENGINEERING JOURNAL，2021年
26. 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
27. Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp3)-H Alkylation: Theoretical Insights，JOURNAL OF ORGANIC CHEMISTRY，2021年
28. Copper dimer anchored in g-CN monolayer as an efficient electrocatalyst for CO2 reduction reaction: a computational study，Advanced Theory and Simulations，2020年
29. The Al≡Al triple bond in Al2X5+ and Al2X62+ (X = Li, Na) clusters with multiple alkali metal coordination，NEW J CHEM，2020年
30. A two-dimensional conductive Mo-based covalent organic framework as an efficient electrocatalyst for nitrogen fixation，JOURNAL OF MATERIALS CHEMISTRY A，2020年
31. All Boron Atoms in a ScB12 Monolayer Contribute to the Hydrogen Evolution Reaction，J PHYS CHEM C，2020年
32. Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells，CHEM MATER，2020年
33. Computational Study of spx(x=1-3)-Hybridized Be-Be Bonds Stabilized by Amidinate Ligands，CHEM-EUR J，2020年
34. Theoretical Mechanistic Study of Metallaphotoredox Catalysis: C-N Cross-Coupling via Ni(II)-Mediated Q-Bond Metathesis，Organic Chemistry Frontiers，2020年
35. Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell，J PHYS CHEM C，2020年
36. 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
37. 平面四配位和五配位的B6S5团簇，CHEM J CHINESE U，2020年
38. 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
39. A comparative computational analysis on the photophysical and charge transport properties of three 5,5-bis(2,2-diphenylvinyl)-biheterocyclic compounds，CHEM PHYS LETT，2020年
40. All-Metallic Zn=Zn Double-PI Bonded Octahedral Zn2M4 (M=Li, Na) Clusters with Negative Oxidation State of Zinc，CHEMPHYSCHEM，2020年
41. A BPt4S4 cluster: a planar tetracoordinate boron system with three charges all at their global energy minima，NEW J CHEM，2020年
42. Polyoxometalate film simultaneously converts multiple low-value all-weather environmental energy to electricity，NANO ENERGY，2020年
43. Cationic dinuclear Ir(III) complexes based on acylhydrazine ligands: Reversible piezochromic luminescence and AIE behaviours，DYES PIGMENTS，2020年
44. 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
45. Insight into the optoelectronic characteristics of diimide-based acceptors in organic solar cells by performing DFT calculation and molecular dynamics simulation，J MOL GRAPH MODEL，2020年
46. Theoretical Insight into Multiple Charge-Transfer Mechanisms at the P3HT/Nonfullerenes Interface in Organic Solar Cells，ACS SUSTAINABLE CHEMISTRY & ENGINEERING，2019年
47. 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
48. Two-Dimensional Cobaltporphyrin-based Cobalt-Organic Framework as an Efficient Photocatalyst for CO2 Reduction Reaction: A Computational Study，ACS SUSTAINABLE CHEMISTRY & ENGINEERING，2019年
49. Nonfullerene Acceptors for Organic Photovoltaics: From Conformation Effect to Power Conversion Efficiencies Prediction，Solar Rrl，2019年
50. 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
51. TMC (TM = Co, Ni, and Cu) monolayers with planar pentacoordinate carbon and their potential applications，JOURNAL OF MATERIALS CHEMISTRY C，2019年
52. 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
53. 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
54. Modulating the blue shift of phosphorescence with fluorine-free group in iridium(Ⅲ) complexes，J LUMIN，2019年
55. 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
56. Terminal Modulation in Search of a Balance between Hole Transport and Electron Transfer at the Interface for BODIPY-Based Organic Solar Cells，J PHYS CHEM C，2019年
57. 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
58. Theoretical insights on the rigidified dithiophene effects on the performance of near-infrared cis-squaraine-based dye-sensitized solar cells with panchromatic absorption，J PHOTOCH PHOTOBIO A，2019年
59. 硫铝桥键稳定平面CAl4结构的理论研究，CHEM J CHINESE U，2018年
60. 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
61. Beryllium-Beryllium double-Pi bonds in the octahedral cluster of Be2(u2-X)4 (X=Li, Cu, BeF)，PHYS CHEM CHEM PHYS，2018年
62. A theorectical design of performant chlorinated benzothiadiazole-based polymers as donor for organic photovoltaic devices，ORG ELECTRON，2018年
63. IrIII/NiII-Metallaphotoredox catalysis; the oxidation state modulation mechanism versus the radical mechanism，CHEM COMMUN，2018年
64. Realizing performance improvement of blue thermally activated delayed fluorescence molecule DABNA by introducing substituents on the paraposition of boron atom，CHEM PHYS LETT，2018年
65. Exploiting aggregation induced emission and twisted intramolecular charge transfer in a BODIPY dye for selective sensing of fluoride in aqueous medium and living cells，J PHOTOCH PHOTOBIO A，2018年
66. 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
67. 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
68. Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation，PHYS CHEM CHEM PHYS，2017年
69. Construction of a 9,9'-bifluorenylidene-based small molecule acceptor materials by screening conformation, steric configuration and repeating unit number: a theoretical design and characterization，JOURNAL OF MATERIALS CHEMISTRY C，2017年
70. Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2017年
71. Thermally Activated Delayed Fluorescence in CuI Complexes Originating from Restricted Molecular Vibrations，CHEM-EUR J，2017年
72. 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
73. 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
74. How does a little difference in structure determine whether molecules have thermally activated delayed fluorescence characteristic or not?，ORG ELECTRON，2017年
75. Design of Hexabenzocoronene Derivatives as Non-Fullerene Acceptors in Organic Photovoltaics by Bridging Dimers and Modulating Structural Twists，Solar Rrl，2017年
76. Color Tuning of Efficient Electroluminescence in the Blue and Green Regions Using Heteroleptic Iridium Complexes with 2-Phenoxyoxazole Ancillary Ligands，ORGANOMETALLICS，2017年
77. 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
78. Investigation on the effect of connected bridge on thermally activated delayed fluorescence property for DCBPy emitter，DYES PIGMENTS，2017年
79. Influence of Aggregation on the Structure and Fluorescent Properties of a Tetraphenylethylene Derivative: a Theoretical Study，CHEMPHYSCHEM，2017年
80. Theoretical Design of Perylene Diimide Dimers with Different Linkers and Bridged Positions as Promising Non-Fullerene Acceptors for Organic Photovoltaic Cells，J PHYS CHEM C，2017年
81. Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics，J MOL MODEL，2017年
82. Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?，J CHEM PHYS，2016年
83. Triptycences as thermally activated delayed fluorescence materials: Effect of pi-conjugation length and donors，CHEM PHYS LETT，2016年
84. 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
85. 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
86. A comparative study of a fluorene-based nonfullerene electron acceptor and PC61BM in an organic solar cell at a quantum chemical level，RSC ADVANCES，2016年
87. 高性能D-π-A型三芳胺类光敏染料的理论设计和表征，中国科学化学（专刊），2015年
88. Rational modifications on ruthenium terpyridine sensitizers with large Jsc for dye-sensitized solar cells: combined DFT and relativistic TDDFT studies，RSC ADVANCES，2015年
89. 染料敏化太阳能电池中额外给体引入对经典D-π-A 型敏化剂性能影响的理论研究，CHEM J CHINESE U，2015年
90. 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
91. π桥中不同吸电子基团对三苯胺-氰基丙烯酸类染料敏化太阳能电池性能影响的理论研究，CHEM J CHINESE U，2015年
92. Theoretical investigations into the electronic structures and electron transport properties of fluorine and carbonyl end-functionalized quarterthiophenes，J MOL GRAPH MODEL，2015年
93. Theoretical design and characterization of pyridalthiadiazole-based chromophores with fast charge transfer at donor/acceptor interface toward small molecule organic photovoltaics，RSC ADVANCES，2015年
94. Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters，PHYS CHEM CHEM PHYS，2015年
95. Rational modifications on champion porphyrin dye SM315 using different electron-withdrawing moieties toward high performance dye-sensitized solar cells，PHYS CHEM CHEM PHYS，2014年
96. Unveiling photophysical properties of cyclometalated iridium(III) complexes with azadipyrromethene and dipyrromethene ancillary: a theoretical perspective，RSC ADVANCES，2014年
97. An ultrastable {Ag55Mo6} nanocluster with a Ag-centered multishell structure，CHEM COMMUN，2014年
98. 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
99. Stepwise modulation of the electron-donating strength of ancillary ligands: understanding the AIE mechanism of cationic iridium(iii) complexes，CHEM COMMUN，2014年
100. 卤素、氰基及N 原子修饰对四硫富瓦烯衍生物载流子传输性质影响的理论研究，CHEM J CHINESE U，2014年
101. Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells，J MOL MODEL，2014年
102. 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
103. Theoretical characterization and design of highly efficient iridium (III) complexes bearing guanidinate ancillary ligand，J MOL GRAPH MODEL，2014年
104. Shedding Light on the Photophysical Properties of Iridium(III) Complexes with N-Heterocyclic Carbene Ligands from a Theoretical Viewpoint，J PHYS CHEM A，2014年
105. Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells，DYES PIGMENTS，2014年
106. The influence of the diphenylphosphoryl moiety on the phosphorescent properties of heteroleptic iridium(III) complexes and the OLED performance: a theoretical study，JOURNAL OF MATERIALS CHEMISTRY C，2014年
107. Theoretical study on the transport properties of oligothiophene- diketopyrrolopyrrole derivatives: quinoidal versus aromatic，THEOR CHEM ACC，2014年
108. Theoretical studies on the hole transport property of tetrathienoarene derivatives: The influence of the position of sulfur atom, substituent and π-conjugated core，ORG ELECTRON，2014年
109. A promising anchor group for efficient organic dye sensitized solar cells with iodine-free redox shuttles: a theoretical evaluation，JOURNAL OF MATERIALS CHEMISTRY A，2013年
110. Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity，J MOL MODEL，2013年
111. 染料敏化太阳能电池中二聚噻吩类光敏染料构效关系的理论研究，CHEM J CHINESE U，2013年
112. The influence of molecular solid packings on the photoluminescence and carrier transport properties for two bow-shaped thiophene compounds: a theoretical study，THEOR CHEM ACC，2013年
113. Theoretical Characterization and Design of Small Molecule Donor Material Containing Naphthodithiophene Central Unit for Efficient Organic Solar Cells，J COMPUT CHEM，2013年
114. 吲哚并咔唑类衍生物载流子传输性质的理论研究，CHEM J CHINESE U，2013年
115. Modification on C219 by coumarin donor toward efficient sensitizer for dye sensitized solar cells: A theoretical study，DYES PIGMENTS，2013年
116. Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation，J MOL MODEL，2013年
117. TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups，CHEM RES CHINESE U，2013年
118. An efficient strategy for improving carrier transport performance-introducing fluorine into aryl substituted tetracene，ORG ELECTRON，2013年
119. An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes，J COMPUT CHEM，2013年
120. Quantum chemical characterization and design of host materials based on phosphine oxide-substituted (triphenylamine) fluorene for (deep) blue phosphors in OLEDs，PHYS CHEM CHEM PHYS，2013年
121. Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes，CHEMPHYSCHEM，2012年
122. 氟代寡聚噻吩系列衍生物的载流子传输性质的理论研究，CHEM J CHINESE U，2012年
123. The interplay of intermolecular interactions, packing motifs and electron transport properties in perylene diimide related materials: a theoretical perspective，J MATER CHEM，2012年
124. How to design proper π-spacer order of the D-π-A dyes for DSSCs? A density functional response，DYES PIGMENTS，2012年
125. Theoretical study on charge transport properties of cyanovinyl-substituted oligothiophenes，ORG ELECTRON，2012年
126. 咔唑衍生物DiPICz 载流子传输性能的理论研究，CHEM J CHINESE U，2012年
127. Carbonyl Amine/Schiff Base Ligands in Manganese Complexes: Theoretical Study on the Mechanism, Capability of NO Release，INORG CHEM，2012年
128. Potential of bifluorenylidene derivatives as nonfullerene small-molecule acceptor for heterojunction organic photovoltaics: a density functional theory study，THEOR CHEM ACC，2012年
129. Toward design of high-performance optoelectronic materials: comparative theoretical studies on the photophysical and charge transport properties of fluorene-based compounds，THEOR CHEM ACC，2012年
130. Theoretical studies of the effect of electron-withdrawing dicyanovinyl group on the electronic and charge-transport properties of fluorene-thiophene oligomers，THEOR CHEM ACC，2012年
131. Theoretical study of the bridging effect on the charge carrier transport properties of cyclooctatetrathiophene and its derivatives，J MATER CHEM，2012年
132. Theoretical Study on Photophysical Properties of Novel Bis(BF2)-2,2'- Bidipyrrins Dyes: Effect of Variation in Monomer Structure，INT J QUANTUM CHEM，2012年
133. Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells，J MATER CHEM，2012年