Molecular dynamics and quantum chemical studies on diborane

Türker, Burhan Lemi
Within the limitations of AMI (restricted Hartree-Fock) type semiempirical quantum chemical calculations, molecular dynamics of B2H6 system at constant temperature conditions was investigated. Adopting the molecular geometry at an elevated temperature certain molecular orbital characteristics of B2H6 were obtained. Also, the vibrational spectrum at the elevated temperature was compared with the corresponding one at T = 0 K.


Molecular-dynamics simulation of radiation damage on copper clusters
Erkoç, Şakir (2000-07-01)
The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Thermal stability and SO2 resistance of Pd/Rh-perovskite based three-way catalyst wash-coated on cordierite monoliths
Bayram, Bilal; Önal, Işık; Külah, Görkem (2022-01-01)
The effect of hydrothermal aging and SO2 poisoning on the three-way catalytic performance of dispersed Pd/Rh-based and Pd/Rh perovskite-based catalysts were studied by using a dynamic activity test system that simulates redox fluctuations of gasoline engine exhaust conditions. Both catalysts were supported on ceria-zirconia-alumina and wash-coated on cordierite monoliths and were characterized by ICP-OES, BET, XRD, TEM-EDX, DRIFTS, and CO chemisorption. Their performance was very close when the catalysts we...
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Multiphoton core ionization dynamics of polyatomic molecules
Toffolı, Danıele; Decleva, Piero (IOP Publishing, 2013-07-28)
The two-photon core ionization dynamics of gas-phase methane, carbon monoxide and nitrogen have been studied with a recent implementation of the lowest order perturbation theory in the framework of density functional theory and a multicentric basis set expansion of bound and scattering states. Ionization cross sections and angular asymmetry parameters have been calculated for the case of a single radiation beam and for both linear and circular light polarizations in the fixed nuclei approximation. Expected ...
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.
Citation Formats
B. L. Türker, “Molecular dynamics and quantum chemical studies on diborane,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 279–284, 2003, Accessed: 00, 2020. [Online]. Available: