Journal Papers



Book Chapters


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)



Journal Publication List(全部论文列表)



71. Y. Shui, D. Liu, P. Zhao, X. Zhao, M. Ehara, X. Lu, T. Akasaka, T. Yang*

     Element effect on endohedral metal-metal-bonding fullerenes M2@C82 (M = Sc, Y, La, Lu)

     Journal of Chemical Physics, 2023, 157, 244302. 


70. H. Gao, M. Xiong, C. Kong, Z. Yang, T. Yang*

     A theoretical study on the hydrated sodium ion-phenylalanine cluster Na+(Phe)(H2O)n (n= 0-6, Phe = phenylalanine)

     Physical Chemistry Chemical Physics, 2023, 25, 29576. 


69. Z. Li, T. Yang*

     Modifying the electron capture decay rate of 7Be by using small fullerenes

     Physical Review C, 2023, 108, 054604. 


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 Communications, 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. 



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. 





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.





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. 



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:



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 physics, 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 Communcations202011, 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 A20208, 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 A20208, 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 Science202011, 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.

    实验验证报道见Dalton. Trans. 201645, 8142 (Link)。


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 (Link)。


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-金属共价成键作用,实验验证报道见J. Am. Chem. Soc. 2017, 139, 9979 (Link);Chem. Sci. 2019, 10, 829 (Link)。


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. 201554, 4342 (Link)。


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 (Link)。



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