(Q57398060)

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Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts

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Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts (English)

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Walter Thiel

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author name string

Zhongfang Chen

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1

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publication date

January 2003

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published in

Chemical Physics Letters

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volume

367

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issue

1-2

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page(s)

15-25

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cites work

C60: Buckminsterfullerene

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https://api.crossref.org/works/10.1016%2FS0009-2614%2802%2901660-3

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7 January 2021

Ground states of molecules. 38. The MNDO method. Approximations and parameters

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7 January 2021

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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7 January 2021

Optimization of parameters for semiempirical methods I. Method

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7 January 2021

Quantum-chemical study of C78 fullerene isomers

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7 January 2021

Quantum-chemical study of C84 fulleren isomers

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7 January 2021

Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene

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7 January 2021

How Does Helium Get into Buckminsterfullerene?

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7 January 2021

C60Dimers: A Route to Endohedral Fullerene Compounds?

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7 January 2021

Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe

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7 January 2021

Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms

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7 January 2021

Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

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7 January 2021

The stability of the fullerenes C n , with n = 24, 28, 32, 36, 50, 60 and 70

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7 January 2021

Probing the interior of fullerenes by 3He NMR spectroscopy of endohedral 3He@C60 and 3He@C70

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7 January 2021

Spherical Aromaticity of Fullerenes

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7 January 2021

Nucleus-Independent Chemical Shifts from Semiempirical Calculations

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7 January 2021

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DOI

10.1016/S0009-2614(02)01660-3

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(Q57398060)

Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts

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