Gaussian-based computations in molecular science

Date

2004-02-23

Author

Jalbout, AF
Nazari, F
Türker, Burhan Lemi

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A review article of over 300 hundred references describing the background and recent advances in the development and application of Gaussian based methods is presented. (C) 2004 Published by Elsevier B.V.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62804

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00347-6

Collections

Department of Chemistry, Article

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Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes Erkoç, Şakir (Elsevier BV, 2004-05-14) The structural and electronic properties of armchair and zigzag models of single-wall InP nanotubes have been investigated qualitatively by performing semi-empirical self-consistent-field molecular orbital calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and they may be used as conducting nanowires in nanodevice and optoelectronic applications.
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Citation Formats

A. Jalbout, F. Nazari, and B. L. Türker, “Gaussian-based computations in molecular science,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 1–21, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62804.