Modelling the 13C NMR chemical shifts of C84 fullerenes

[1]  G. Seifert,et al.  A Tight-Binding Treatment for 13C NMR Spectra of Fullerenes , 1999 .

[2]  Xavier Gonze,et al.  Relationship of Kohn-Sham eigenvalues to excitation energies , 1998 .

[3]  D. Bethune,et al.  Molecular Structure of Free Molecules of the Fullerene C70 from Gas-Phase Electron Diffraction , 1997 .

[4]  Y. Murata,et al.  Synthesis and X-ray structure of dumb-bell-shaped C120 , 1997, Nature.

[5]  M. Bühl,et al.  Computational evidence for a new C84 isomer , 1995 .

[6]  Seifert,et al.  Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon. , 1995, Physical review. B, Condensed matter.

[7]  D. Manolopoulos,et al.  An Atlas of Fullerenes , 1995 .

[8]  A. Soper,et al.  Molecular structure of the C70 fullerene , 1994 .

[9]  Dennis R. Salahub,et al.  NUCLEAR MAGNETIC RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY FUNCTIONAL PERTURBATION THEORY , 1994 .

[10]  R. Ahlrichs,et al.  Ab initio 13C NMR shifts of several C84 isomers , 1993 .

[11]  Isao Ikemoto,et al.  NMR characterization of isomers of C78, C82 and C84 fullerenes , 1992, Nature.

[12]  R. Whetten,et al.  Beyond C60: the higher fullerenes , 1992 .

[13]  Michele Parrinello,et al.  Structural and electronic properties of C70 , 1992 .

[14]  D. Bethune,et al.  2D Nuclear magnetic resonance study of the structure of the fullerene C70 , 1991 .

[15]  W. Krätschmer,et al.  Solid C60: a new form of carbon , 1990, Nature.

[16]  Roberto Zanasi,et al.  Electric and magnetic properties of the aromatic sixty-carbon cage , 1990 .

[17]  H. Eschrig.  Optimized Lcao Method and the Electronic Structure of Extended Systems , 1989 .

[18]  M. Grätzel,et al.  Effects of spatial confinement on the rate of bimolecular reactions in organized liquid media , 1989 .

[19]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[20]  A. Jameson,et al.  Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C , 1987 .

[21]  J. Perdew,et al.  Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas , 1986, Physical review. B, Condensed matter.

[22]  D. Wales,et al.  Theoretical studies of icosahedral C60 and some related species , 1986 .

[23]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[24]  R. Haddon,et al.  π-Orbital conjugation and rehybridization in bridged annulenes and deformed molecules in general: π-orbital axis vector analysis , 1986 .

[25]  G. Seifert,et al.  Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme , 1996 .

[26]  Patrick W. Fowler,et al.  Faraday communications. An end to the search for the ground state of C84 , 1992 .