Journal Papers

*为通讯作者,#为共同第一作者

 

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)

 

2024

81. M. Xiong*, T. Yang*

     Computational screening on azafullerene-supported bifunctional single-atom catalysts for oxygen evolution and reduction reactions

     Physical Chemistry Chemical Physics, 2024, accepted.

 

80. F. Huang, J. Zhou*, T. Yang*

     20-electron exohedral alkaline-earth-metallofullerenes M(C60)3 (M = Ca, Sr, Ba)

     Physical Chemistry Chemical Physics, 2024, DOI:10.1039/D4CP03404J.

 

79. J. Chen#, W. Zhu#, C. Xi#, Y. Zhou#, Y. Shui#, H. Qi, X. Liu, Y. Miao, M. Zhang*, T. Yang*, Y. Tan*

     Intracage Vibrations and Zeeman Effect in Y3N@C80 Single-Molecule Transistors

     Applied Physics Letters, 2024, 125, 153101. Link

 

78. H. Gao, H. Cai,* G. Yang, J. Zhao, X. Li, S. Yang, T. Yang*

     Open-cage Metallo-azafullerenes as Efficient Single-Atom Catalysts toward Oxygen Reduction Reaction

     Journal of Chemical Physics, 2024, 161, 074301. Link

 

77. M. Xiong,* C. Kong, Z. Yang, T. Yang*

     Superhalogens inside fullerenes X@C2n (X = BO2, BeF3; 2n = 60, 70)

     Physical Chemistry Chemical Physics, 2024, 26, 21282. Link

 

76. S. Jia, J. Zhou,* C. Zhang, T. Yang,* J. Xu, G. Hou, X. Xue, X. Hao, Q. Zeng, X. Ren*

   Investigation of H2 formation in electron-impact double ionization and fragmentation of tetrahydrofuran by multi-particle coincidence momentum imaging and ab initio calculations

     Physical Review A, 2024, 109, 052821. Link

 

75. F. Huang, M. Xiong, J. Zhou*, T. Yang*

     Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes

     Journal of Chemical Physics, 2024, 160, 184302. Link

 

74. F. Wang#, W. Shen#, Y. Shui#, J. Chen, H. Wang, R. Wang, X. Wang, J. Wan, M. Zhang*, X. Lu*, T. Yang*, F. Song*

     Electrically controlled nonvolatile switching of single-atom magnetism in a Dy@C84 single-molecule transistor

     Nature Communications, 2024, 15, 2450. Link

 

73. D. Liu, Y. Shui, T. Yang*

     Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc, Y, La, Ti, Zr, Hf, V+, Nb+, Ta+)

     Inorganics, 2024, 12, 40. Link

 

2023

72. 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, 159, 244302. Link

 

71. 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. Link

 

70. Z. Li, T. Yang*

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

     Physical Review C, 2023, 108, 054604. Link

 

69. 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. Link

 

68. 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. Link

     国家自然科学基金委员会:https://m.nsfc.gov.cn/publish/portal0/tab1288/info88794.htm 

 

67. 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. Link

 

2022

66. 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. Link

 

65. 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. Link

 

64. 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. Link

     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

 

63. 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. Link

 

62. 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. Link

     Dedicated to Professor Gernot Frenking on the occasion of his 75th birthday

 

61. 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. Link

     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

 

60. 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. Link

 

2021

59. B. Ma, J. Bi, J. Lv, C. Kong*, P. Yan, X. Zhao, X. Zhang, T. Yang, Z. Yang*

     Inter-embedded Au-Cu2O heterostructure for the enhanced hydrogen production from water splitting under the visible light

     Chemical Engineering Journal, 2021, 405, 126709. Link

 

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. Link

      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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

52. R. Yu, S. Xu, M.-h. Wang, T. Yang*, Z.-h. Cui*

      Metallocene: multi-layered molecular rotors

      Dalton Transactions, 2021, 50, 14156-14162. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

2020

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

     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. Link

 

2019

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. Link

     纪念Prof. Dieter Cremer (Southern Methodist University)特别卷

 

2018

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. Link

    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. Link

     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. Link

 

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. Link

 

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. Link

 

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. Link

     被期刊SYNFACTS亮点评论(Synfacts, 2018, 14, 0968)

 

2017

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. Link

 

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. Link

     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. Link

 

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. Link

 

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. Link

 

2016

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. Link

 

2015

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. Link

 

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. Link

 

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. Link

 

2014

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

2013

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. Link

 

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) Link

 

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. Link

    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. Link

 

12. T. Yang, X. Zhao*

     Missing Metallofullerene Yb@C72: A Density Functional Survey

     Chemical Physics, 2013, 423, 173-177. Link

 

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. Link

 

2012

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. Link

     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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

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. Link

 

2011

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. Link

    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. Link

     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. Link

     实验验证报道见J. Am. Chem. Soc. 2011, 133, 15338 (Link)。

 

 

For full publications and citations, please visit the websites below:

Researcher ID: http://www.researcherid.com/rid/C-4134-2017

ORCID:  http://orcid.org/0000-0003-1634-6025

Google Scholar: https://scholar.google.com/citations?user=skI5TbwAAAAJ&hl=zh-CN