1. P. Zhao, M. Li, T. Yang*
Theoretical Prediction of Fullerene Reactivity
in Handbook of Fullerene Science and Technology (Editors: X. Lu, T. Akasaka, Z. Slanina)
68. L. Qiao, T. Yang*, G. Frenking, Z.-M. Sun*
[Ga@Bi10(NbMes)2]3−: a linear Nb–GaI–Nb filament coordinated by a bismuth cage
Chemical Communcations, 2023, 59, 4024.
67. X.-H. Yue, W.-X. Chen, T. Yang, A. Munoz-Castro, G. Frenking, Z.-M. Sun*
Carbon-free sandwich compounds based on arsenic and antimony with icosahedral metal cores
Nature Synthesis, 2023, 2, 423-429.
国家自然科学基金委员会：https://m.nsfc.gov.cn/publish/portal0/tab1288/info88794.htm
66. T. Yang, Z. Li, X.-B. Wang, G.-L. Hou*
Quantitative Descriptions of Dewar-Chatt-Duncanson Bonding Model: A Case Study of Zeise and Its Family Ions
ChemPhysChem, 2023, 24, e202200835.
65. Y. Shui, G. Pei, P. Zhao*, M. Xiong, S. Li, M. Ehara, T. Yang*
Understanding electronic structures, chemical bonding, and fluxional behavior of Lu2@C2n (2n = 76-88) by a theoretical study
Journal of Chemical Physics, 2022, 157, 184306.
64. D. Liu, S. Gao, J. Xu, X. Zhang, Z. Yang, T. Yang, B. Wang*, S. Yang, C. Liang, C. Kong*
Boron induced strong metal-support interaction for high sintering resistance of Pd-based catalysts toward oxygen reduction reactions
Applied Surface Science, 2022, 604, 154466.
63. M. Li, T. Yang*, J. M. Bakker, E. Janssens, G.-L. Hou*
Unveiling the role of C60-sopported vanadium single atoms for catalytic overall water splitting
Cell Reports Physical Science, 2022, 3, 100910.
西安交通大学：http://news.xjtu.edu.cn/info/1033/183499.htm
西安交通大学物理学院：http://phy.xjtu.edu.cn/info/1158/7869.htm
催化开天地：https://mp.weixin.qq.com/s/O1Lcx4slVWxp3BOBnLVSGg
62. X. Li, T. Yang*, J. Zhou*
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries
Physical Chemistry Chemical Physics, 2022, 24, 11345-11352.
61. D. Liu, S. Xu, G. Pei, J. Xu, X. Zhao, C. Kong*, Z. Yang, T. Yang*
Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl Clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)
Journal of Computational Chemistry, 2022, 43, 828-838.
Dedicated to Professor Gernot Frenking on the occasion of his 75th birthday
60. X. Ren*, J. Zhou, E. Wang, T. Yang, Z. Xu, N. Sisourat, T. Pfeifer, A. Dorn
Ultrafast energy transfer between π-stacked aromatic rings upon inner-valence ionization
Nature Chemistry, 2022, 14, 232-238.
国家自然科学基金委：https://www.nsfc.gov.cn/publish/portal0/tab448/info82724.htm
西安交通大学: http://news.xjtu.edu.cn/info/1004/175405.htm
高分子科学前沿：https://mp.weixin.qq.com/s/CKtXVUzkursuaF1crPaysA
59. H. Lu, S.-W. Liu, M. Li, B. Xu*, L. Zhao, T. Yang*, G.-L. Hou*
Stabilizing the Exotic Carbonic Acid by Bisulfate Ion (invited contribution)
Molecules, 2022, 27, 8.
2021
58. G.-L. Hou*, T. Yang*, M. Li, J. Vanbuel, O. V. Lushchikova, P. Ferrari, J. M. Bakker, E. Janssens*
Water Splitting by C60-Supported Vanadium Single Atoms
Angewandte Chemie International Edition, 2021, 60, 27095-27101.
Highligthed by WileyChem: https://mp.weixin.qq.com/s/lmGR5J2P209C89Y2_RvYQw
纳米人：http://www.nanoer.net/showinfo-4-36325.html
57. X. Lai, B. Wang, H. Cai, H. Hao, J. Li, T. Yang*, S. Yang*
Understanding the doping effect on hydrogen evolution activity of transition-metal phosphides: Modeled with Ni2P
Applied Catalysis B: Environmental, 2021, 295, 120283.
56. J. Xu#, M. Li#, S. Xu,G. Pei, C. Kong, X. Ren, Z. Yang, T. Yang*, J. Zhou*, G.-L. Hou*
Designing stable closo-B12 dianions in silico for Li- and Mg-ion battery applications
Inorganic Chemistry Frontiers, 2021, 8, 5201-5208.
55. J. Zhou, Y. Li, Y. Wang, S. Jia, X. Xue, T. Yang, Z. Zhang, A. Dorn, X. Ren*
Ultrafast ring-opening fragmentation dynamics of C6H63+ induced by electron-impact ionization
Physical Review A, 2021, 104, 032807.
54. S. Xu, M. Li, G. Pei, X. Zhao, J. Xu, C. Kong*, Z. Yang, T. Yang*
Theoretical Insight into 20-Electron Transition Metal Complexes (C5H5)2TM(E1E2)2 (TM = Cr, Mo, W; E1E2 = CO, N2, BF): Stabilities, Electronic Structures, and Bonding Nature
physica status solidi b-basic solid state research, 2021, 258, 2100417.
53. S. Bai#, L.-L. Ma#, T. Yang, F. Wang, L.-F. Wang, F. E. Hahn, Y.-Y. Wang, Y.-F. Han*
Supramolecular-induced regiocontrol over the photochemical [4 + 4] cyclodimerization of NHC- or azole-substituted anthracenes
Chemical Science, 2021, 12, 2165-2171.
52. R. Yu, S. Xu, M.-h. Wang, T. Yang*, Z.-h. Cui*
Metallocene: multi-layered molecular rotors
Dalton Transactions, 2021, 50, 14156-14162.
51. X. Zhao, G. Pei, S. Xu, C. Kong, Z. Yang, T. Yang*
Endohedral group-14-element clusters TM@E9 (TM = Co, Ni, Cu; E = Ge, Sn, Pb) and their low-dimensional nanostructures: a first-principles study
Physical Chemistry Chemical Physics, 2021, 23, 20654-20665.
50. J. Xu#, M. Li#, S. Xu, G. Pei, X. Zhao, C. Kong, Z. Yang, T. Yang*, G.-L. Hou*
Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11]− and [B12(OBO)11]−
ChemPhysChem, 2021, 22, 2240-2246.
49. G. Pei, C.-C. Shu, Z.-M. Sun*, T. Yang*
Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)
Physical Chemistry Chemical Physics, 2021, 23, 18640-18646.
48. S. Xu, M. Li, G. Pei, P. Zhao, X. Zhao, G. Wu, C. Kong, Z. Yang, M. Ehara, T. Yang*
Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W)
Journal of Physical Chemistry A, 2021, 125, 721-730.
47. C. Ma, J. Zhou, E. Wang, T. Yang, X. Ren*
Formation of H3O+ in the Ionization and Fragmentation of Ethanol Induced by Electron Beam Irradiation
Laser and Particle Beams, 2021, DOI:10.1155/2021/6616439.
46. T.-F. Leung, D. Jiang, M.-C. Wu, D. Xiao, W.-M. Ching, G. P. A. Yap, T. Yang, L. Zhao*, T.-G. Ong*, G. Frenking*
Isolable dicarbon stabilized by a single phosphine ligand
Nature Chemistry, 2021, 13, 89-93.
45. G. Pei, P. Zhao, S. Xu, X. Zhao, C. Kong, Z. Yang, M. Ehara*, T. Yang*
Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN−, or NO+)
ChemistryOpen, 2020, 9, 1195-1201.
44. L. Li, B. Wang, G. Zhang, T. Yang, S. Yang, S. Yang*
Electrochemically Modifying the Electronic Structure of IrO2 Nanoparticles for Overall Electrochemical Water Splitting with Extensive Adaptability
Advanced Energy Materials, 2020, 10, 2001600.
43. X. Zhao, C. Kong, Z. Yang*, T. Yang*
Probing Pdn (n= 1-5) Clusters on Rutile TiO2 Surfaces by Using First-Principle Calculations
ChemistrySelect, 2020, 5, 6939-6945.
42. B. Ma, C. Kong, J. Lv, X. Zhang, S. Yang, T. Yang*, Z. Yang*
Cu-Cu2O heterogeneous architecture for the enhanced CO catalytic oxidation
Advanced Materials Interfaces, 2020, 7, 1901643.
41. K. Liu#, X. Zhao#(赵芯田，课题组硕士生), G. Ren, T. Yang, Y. Ren, A. F. Lee, Y. Su, X. Pan, J. Zhang, Z. Chen, J. Yang, X. Liu, T. Zhou, W. Xi, J. Luo, C. Zeng, H. Matsumoto, W. Liu, Q. Jiang, K. Wilson, A. Wang, B. Qiao*, W. Li*, T. Zhang*
Strong metal-support interaction promoted scalable production of thermally stable single-atom catalysts,
Nature Communcations, 2020, 11, 1263.
40. L. Li#, G. Zhang#, B. Wang, T. Yang*, S. Yang*
Electrochemical formation of PtRu bimetallic nanoparticles for highly efficient and pH-universal hydrogen evolution reaction
Journal of Materials Chemistry A, 2020, 8, 2090-2098.
39. L. Xiong, B. Wang, H. Cai, T. Yang*, L. Wang, S. Yang*
Neighboring effect induced by V and Cr doping in FeCoP nanoarrays for the hydrogen evolution reaction with Pt-like performance
Journal of Materials Chemistry A, 2020, 8, 1184-1192.
入选该期刊热门论文（J. Mater. Chem. A Hot Papers）。
38. T. Yang*, C. Kong, S. Yang, Z. Yang, S. Yang, M. Ehara*
Reaction mechanism, norbornene and ligand effects, and origins of meta-selectivity of Pd/norbornene-catalyzed C–H activation
Chemical Science, 2020, 11, 113-125.
37. T. Yang, D. M. Andrada, G. Frenking*
Dative versus electron-sharing bonding in N-imides and phosphane imides R3ENX and relative energies of the R2EN(X)R isomers (E = N, P; R = H, Cl, Me, Ph; X = H, F, Cl)
Molecular Physics, 2019, 117, 1306-1314.
纪念Prof. Dieter Cremer (Southern Methodist University)特别卷。
36. J. Jin#, T. Yang#, K. Xin, G. Wang, X. Jin, M. Zhou,* G. Frenking*
Octacarbonyl Anion Complexes of Group-Three Elements [TM(CO)8]- (TM = Sc, Y, La) and the 18-Electron Rule
Angewandte Chemie International Edition, 2018, 57, 6236–6241.
提出的立方体配位场理论被成功用于解释后续发现的一系列金属配合物（见Science 2018, 361, 912；Nature Communcations, 2019, 10, 3375等）
35. T. Iwasaki,* A. Fukuoka, W. Yokoyama, X. Min, I. Hisaki, T. Yang,* M. Ehara,* H. Kuniyasua, N. Kambe*
Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions
Chemical Science, 2018, 9, 2195–2211.
被期刊SYNFACTS亮点评论（Synfacts, 2018, 14, 0303）。
34. S. Kundu, S. Sinhababu, M. M. Siddiqui, A. V. Luebben, B. Dittrich,* T. Yang, G. Frenking,* H. W. Roesky*
Comparison of Two Phosphinidenes Binding to Silicon (IV) dichloride as well as to Silylene
Journal of the American Chemical Society, 2018, 140, 9409-9412.
33. T. Yang, D. M. Andrada, G. Frenking*
Dative versus Electron-Sharing Bonding in N-Oxides and Phosphane Oxides R3EO and Relative Energies of the R2EOR Isomers (E = N, P; R = H, F, Cl, Me, Ph). A Theoretical Study
Physical Chemistry Chemical Physics, 2018, 20, 11856–11866.
32. Z. Wu, R. Feng, J. Xu, Y. Lu, B. Lu, T. Yang, G. Frenking,* T. Trabelsi, J. S. Francisco,* X. Zeng*
Photoinduced Sulfur-Nitrogen Bond Rotation and Thermal Nitrogen Inversion in Heterocumulene OSNSO
Journal of the American Chemical Society, 2018, 140, 1231−1234.
31. T. Iwasaki,* X. Min, A. Fukuoka, L. Zhu, R. Qiu,* T. Yang, M. Ehara, A. Sudalai, N. Kambe*
Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1, 3-Dienes
The Journal of Organic Chemistry, 2018, 83, 9267–9277.
被期刊SYNFACTS亮点评论（Synfacts, 2018, 14, 0968）
30. T. Yang,* R. Fukuda,* R. Cammi,* M. Ehara*
Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure
Journal of Physical Chemistry A, 2017, 121, 4363–4371.
29. T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki,* M. Ehara*
A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M =Pd, Fe, Co, and Ni)
ChemCatChem, 2017, 9, 1222–1229.
入选该期刊2016-2017两年内最热门论文（Top 20 Most Downloaded Articles）
28. Y. Morisawa,* S. Tachibana, A. Ikehata, T. Yang, M. Ehara, Y. Ozaki*
Changes in Electronic States of Low-temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO gap
ACS Omega, 2017, 2, 618-625.
27. T. Yang,* M. Ehara*
Computational Studies on Reaction Mechanism and Origins of Selectivities in Nickel-Catalyzed (2 + 2 + 2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes
The Journal of Organic Chemistry, 2017, 82, 2150-2159.
26. T. Yang, M. Ehara*
Probing Electronic Structure of Con (n = 1–5) Clusters on γ-Al2O3 Surfaces by First-Principle Calculations
Physical Chemistry Chemical Physics, 2017, 19, 3679-3687.
25. Y. Maeda, T. Tsuchiya, T. Kikuchi, H. Nikawa, T. Yang, X. Zhao,* Z. Slanina, M. Suzuki, M. Yamada, Y. Lian, S. Nagase, X. Lu, T. Akasaka*
Effective Derivatization and Extraction of Insoluble Missing Lanthanum Metallofullerenes La@C2n (n = 36-38) with Iodobenzene
Carbon, 2016, 98, 67-73.
24. T. Yang, S. Nagase, T. Akasaka, J. M. Poblet, K. N. Houk,* M. Ehara, X. Zhao*
(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism
Journal of the American Chemical Society, 2015, 137, 6820-6828.
23. Y.-J. Guo, X. Zhao,* P. Zhao, T. Yang
Theoretical Insight into Sc2O@C84: Interplay between Small Cluster and Large Carbon Cage
Journal of Physical Chemistry A, 2015, 119, 10428–10439.
22. Y.-J. Guo, H. Zheng, T. Yang, S. Nagase, X. Zhao*
Theoretical Insight into the Ambiguous Endohedral Metallofullerene Er3C74: Covalent Interactions among Three Lanthanide Atoms
Inorganic Chemistry, 2015, 54, 8066–8076.
21. T. Yang, X. Zhao,* S. Nagase, T. Akasaka
Diels-Alder Reaction on the Free C68 Fullerene and Endohedral Sc3N@C68 Fullerene Violating the Isolated Pentagon Rule: The Importance of the Pentagon Adjacency
Chemistry-An Asian Journal, 2014, 9, 2604-2611.
20. Y.-J. Guo, T. Yang, S. Nagase, X. Zhao*
Carbide Clusterfullerene Gd2C2@C92 vs Dimetallofullerene Gd2@C94: A Quantum Chemical Survey
Inorganic Chemistry, 2014, 53, 2012-2021.
19. P. Zhao, T. Yang, Y.-J. Guo, J.-S. Dang, X. Zhao,* S. Nagase,
Dimetallic Sulfide Endohedral Metallofullerene Sc2S@C76: Density Functional Theory Characterization
Journal of Computational Chemistry, 2014, 35, 1657-1663.
18. Y.-J. Guo, B.-C. Gao, T. Yang, S. Nagase. X. Zhao*
Sc2S@C68: an Obtuse Di-scandium Sulfide Cluster Trapped in a C2v Fullerene Cage
Physical Chemistry Chemical Physics, 2014, 16, 15994-16002.
17. K. Yuan, Y.-J. Guo, T. Yang, J.-S. Dang, P. Zhao, Q.-Z. Li, X. Zhao*
Theoretical Insights into the Host–Guest Interactions Between [6] Cycloparaphenyleneacetylene and Its Anthracene-Containing Derivative and Fullerene C70
Journal of Physical Organic Chemistry, 2014, 27, 772–782.
16. T. Yang, X. Zhao,* S. Nagase*
Cycloaddition of Benzyne to Armchair Single-Walled Carbon Nanotubes: [2 + 2] or [4 + 2]?
Organic Letters, 2013, 15, 5960-5963.
15. T. Yang, X. Zhao,* S. Nagase
1,3-Dipolar Cycloadditions of Stone-Wales Defective Single-Walled Carbon Nanotubes: A Theoretical Study
Journal of Computational Chemistry, 2013, 34, 2223-2232. (内封面文章)
14. T. Yang, X. Zhao,* S. Nagase
Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc2S@C70: Does It Possess the Conventional D5h Cage?
Chemistry-A European Journal, 2013, 19, 2649-2654.
13. M. Suzuki, N. Mizorogi, T. Yang, F. Uhlik, Z. Slanina, X. Zhao, M. Yamada, Y. Maeda, T. Hasegawa, S. Nagase,* X. Lu,* T. Akasaka*
La2@Cs(17490)-C76: A New Non-IPR Dimetallic Metallofullerene Featuring Unexpectedly Weak Metal–Pentalene Interactions
Chemistry-A European Journal, 2013, 19, 17125-17130.
12. T. Yang, X. Zhao*
Missing Metallofullerene Yb@C72: A Density Functional Survey
Chemical Physics, 2013, 423, 173-177.
11. R.-S. Zhao, J.-S. Dang, T. Yang, X. Zhao*
Density Functional Theory Study on Configurations and Electronic Properties of Periodic Nanoridges
Computational Materials Science, 2013, 77, 312-315.
10. T. Yang, X. Zhao,* S.-T. Li, S. Nagase
Is the Isolated Pentagon Rule Always Satisfied for Metallic Carbide Endohedral Fullerenes?
Inorganic Chemistry, 2012, 51, 11223-11225.
提出了违反孤立五元环规则的金属碳烯内嵌富勒烯，实验验证报道见Nature Chemistry, 2013, 5, 880。
9. T. Yang, X. Zhao,* S. Nagase
Structural Determination on Yb@C78 Reveals an Unexpected Relationship of Yb@C2n (2n = 74-80)
Journal of Physical Chemistry C, 2012, 116, 21640-21645.
8. T. Yang, X. Zhao,* Q. Xu, H. Zheng, W.-W. Wang, S.-T. Li
Probing the Role of Encapsulated Alkaline Earth Metal Atoms in Endohedral Metallofullerenes M@C76 (M = Ca, Sr, and Ba) by First-Principles Calculations
Dalton Transactions, 2012, 41, 5294-5300.
7. H. Zheng, X. Zhao,* W.-W. Wang, T. Yang, S. Nagase
Sc2@C70 Rather Than Sc2C2@C68: Density Functional Theory Characterization of Metallofullerene Sc2C70
Journal of Chemical Physics, 2012, 137, 014308.
6. T. Yang, X. Zhao,* L.-S. Li, J.-J. Zheng, W.-Y. Gao
Large Gadolinium Nitride Cluster Encapsulated inside a Non-IPR Carbon Cage: A Theoretical Characterization on Gd3N@C78
ChemPhysChem, 2012, 13, 449-452.
5. X. Zhao,* W.-Y. Gao, T. Yang, J.-J. Zheng, L.-S. Li, L. He, R.-J. Cao, S. Nagase
Violating the Isolated Pentagon Rule (IPR): Endohedral Non-IPR C98 Cages of Gd2@C98
Inorganic Chemistry, 2012, 51, 2039-2045.
4. Q. Xu, T. Yang, S.-T. Li, X. Zhao*
Surface Electrostatic Potential Transformation of Nanodiamond Induced by Graphitization
Journal of Chemical Physics, 2012, 137, 154702.
3. T. Yang, X. Zhao,* E. Osawa
Can a Metal-Metal Bond Hop in the Fullerene Cage?
Chemistry-A European Journal, 2011, 17, 10230-10234.
提出了富勒烯内金属-金属共价键作用，实验验证报道见J. Am. Chem. Soc. 2017, 139, 9979；Chem. Sci. 2019, 10, 829。
2. T. Yang, X. Zhao,* Q. Xu, C. Zhou, L. He, S. Nagase
Non-IPR Endohedral Fullerene Yb@C76: Density Functional Theory Characterization
Journal of Materials Chemistry, 2011, 21, 12206-12209.
实验验证报道见Inorg. Chem. 2015, 54, 4342。
1. T. Yang, X. Zhao,* S. Nagase
Di-lanthanide Encapsulated into Large Fullerene C100: A DFT Survey
Physical Chemistry Chemical Physics, 2011, 13, 5034-5037.
实验验证报道见J. Am. Chem. Soc. 2011, 133, 15338。
