Computational study on the endohedral isomers of C<inf>60</inf>H<inf>2</inf>

E. Cervelló; P. Ivanov; C. Jaime

doi:10.1080/10641229608001538

Computational study on the endohedral isomers of C<inf>60</inf>H<inf>2</inf>

E. Cervelló, P. Ivanov, C. Jaime

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

Abstract

A computational study (MM3 and PM3) on the endohedral isomers of C60H2 has been carried out. The exohedral isomers were computed by MM3. A comparison between the computed properties for both isomers is also presented.

Original language	English
Pages (from-to)	67-86
Journal	Fullerene Science and Technology
Volume	4
Issue number	1
DOIs	https://doi.org/10.1080/10641229608001538
Publication status	Published - 1 Jan 1996

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title = "Computational study on the endohedral isomers of C60H2",

abstract = "A computational study (MM3 and PM3) on the endohedral isomers of C60H2 has been carried out. The exohedral isomers were computed by MM3. A comparison between the computed properties for both isomers is also presented.",

author = "E. Cervell{\'o} and P. Ivanov and C. Jaime",

year = "1996",

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doi = "10.1080/10641229608001538",

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AU - Ivanov, P.

AU - Jaime, C.

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Y1 - 1996/1/1

N2 - A computational study (MM3 and PM3) on the endohedral isomers of C60H2 has been carried out. The exohedral isomers were computed by MM3. A comparison between the computed properties for both isomers is also presented.

AB - A computational study (MM3 and PM3) on the endohedral isomers of C60H2 has been carried out. The exohedral isomers were computed by MM3. A comparison between the computed properties for both isomers is also presented.

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DO - 10.1080/10641229608001538

M3 - Article

SN - 1536-383X

VL - 4

SP - 67

EP - 86

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

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ER -

Computational study on the endohedral isomers of C<inf>60</inf>H<inf>2</inf>

Abstract

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