Gaussian-based computations in molecular science

Jalbout, AF
Nazari, F
Türker, Burhan Lemi
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.


Electronic properties of carbon nanotoroidal structures
Yazgan, E; Tasci, E; Malcıoğlu, Osman Barış; Erkoc, S (Elsevier BV, 2004-07-26)
Electronic properties of five carbon nanotori (C-170, C-250, C-360, C-520, and C-750) have been investigated by performing Extended-Huckel type calculations. Carbon nanotori considered is of Fonseca type having five-fold symmetry. It has been found that highest occupied molecular orbital-lowest occupied molecular orbital gaps of nanotori considered are very small, thus they may contain mobile electrons; pentagons and heptagons in the knee-regions act as an electron trap; and all the nanotori have a DOS dist...
Molecular dynamics and quantum chemical studies on nitroglycerine
Türker, Burhan Lemi (Elsevier BV, 2004-07-05)
A constant temperature molecular dynamics study has been performed on PM3 (RHF) geometry optimized nitroglycerine molecule. The dynamics was carried out by using MM + method at 550 K which is above the explosion point of nitroglycerine. Some molecular orbital characteristics of nitroglycerine at elevated temperatures were computed.
Electronic structure of Ge-5, Ge-17, Ge-5-O, and Ge-5-SiO2 nanoparticles
Katırcıoğlu, Şenay (Elsevier BV, 2004-07-05)
Electronic structure of optimized Ge-5, Ge-17, Ge-5 - O and Ge-5 embedded in SiO2. nanoparticles have been studied by density functional theory to find out the effect of cluster size and Ge-O bond(s) on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap depends on both cluster size and the number of Ge-O bonds nonlinearly. The optical energy gap was found to be in visible light range when the Ge-5 nanoparticle has been embedded in SiO2 matrix.
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.
Pseudocyclacene electronic circuits - an ab initio treatment
Türker, Burhan Lemi (Elsevier BV, 2003-01-03)
Pseudocyclacene structure has been considered for ab initio type calculations (3-21G and 6-31G). The unrestricted Hartree-Fock approach was used throughout the calculations. The pseudocyclacene structure having cyclobutadienic peripheral circuits is estimated to be more stable by 3-21G and 6-31G type calculations. Although, 3-21G type calculations predict discernible stability of transoid form over cisoid form, the 6-31G type cannot differentiate in between these two forms. On the other hand, the total ener...
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: