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List of works by Tao Yang

(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism.

scientific article

1,3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical study

scientific article published on 06 July 2013

A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni).

scientific article published on 16 March 2017

Can a metal-metal bond hop in the fullerene cage?

scientific article published on 08 August 2011

Carbide clusterfullerene Gd2C2@C92 vs dimetallofullerene Gd2@C94: a quantum chemical survey.

scientific article

Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO Gap

scientific article published on 21 February 2017

Comparison of Two Phosphinidenes Binding to Silicon(IV)dichloride as well as to Silylene

scientific article published on 19 July 2018

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.

scientific article published on 17 January 2017

Cycloaddition of benzyne to armchair single-walled carbon nanotubes: [2 + 2] or [4 + 2]?

scientific article

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

scientific article published on 01 May 2018

Di-lanthanide encapsulated into large fullerene C100: a DFT survey

scientific article published on 13 January 2011

Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure

scientific article published on 16 May 2017

Diels-Alder reaction on free C₆₈ fullerene and endohedral Sc₃N@C₆₈ fullerene violating the isolated pentagon rule: importance of pentagon adjacency

scientific article published on 13 July 2014

Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization

scientific article published on 24 June 2014

Is the isolated pentagon rule always satisfied for metallic carbide endohedral fullerenes?

scientific article published on 09 October 2012

Isolable dicarbon stabilized by a single phosphine ligand

scientific article published on 30 November 2020

La2@C(s)(17,490)-C76: a new non-IPR dimetallic metallofullerene featuring unexpectedly weak metal-pentalene interactions

scientific article published on 6 November 2013

Large gadolinium nitride cluster encapsulated inside a non-IPR carbon cage: a theoretical characterization on Gd3N@C78

scientific article published on 23 December 2011

Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes

scientific article published on 21 June 2018

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.

scientific article published on 5 January 2018

Octacarbonyl Anion Complexes of Group Three Transition Metals [TM(CO)8 ]- (TM=Sc, Y, La) and the 18-Electron Rule

scientific article published on 26 March 2018

Photoinduced Sulfur-Nitrogen Bond Rotation and Thermal Nitrogen Inversion in Heterocumulene OSNSO.

scientific article published on 6 January 2018

Probing the electronic structures of Con (n = 1-5) clusters on γ-Al2O3 surfaces using first-principles calculations.

scientific article published on 17 January 2017

Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C76 (M = Ca, Sr, and Ba) by first-principles calculations

scientific article published on 14 March 2012

Quantum chemical insight of the dimetallic sulfide endohedral fullerene Sc2S@C70: does it possess the conventional D(5h) cage?

scientific article published on 7 January 2013

Sc2@C70 rather than Sc2C2@C68: density functional theory characterization of metallofullerene Sc2C70

scientific article published on 01 July 2012

Sc2S@C68: an obtuse di-scandium sulfide cluster trapped in a C(2v) fullerene cage

scientific article published in August 2014

Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN-, or NO+)

scientific article published on 18 November 2020

Surface electrostatic potential transformation of nanodiamond induced by graphitization

scientific article published on 01 October 2012

Theoretical Insight into Sc2O@C84: Interplay between Small Cluster and Large Carbon Cage.

scientific article published on 21 September 2015

Theoretical Insight into the Ambiguous Endohedral Metallofullerene Er3C74: Covalent Interactions among Three Lanthanide Atoms

scientific article published on 31 July 2015

Violating the isolated pentagon rule (IPR): endohedral non-IPR C98 cages of Gd2@C98.

scientific article published on 30 January 2012

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