Computational Chemistry

Lewars, Errol G.

doi:10.1007/978-90-481-3862-3

Cited by 170 publications

(102 citation statements)

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“…The calculations were carried out using the 'Hyperchem' software (Hypercube Inc.) using the semi-empirical computing method PM3 (Parametric Model 3 [24]). In the process of optimising the arrangement geometry the palladium atom takes the central position above the double fullerene bonding.…”

Section: Discussionmentioning

confidence: 99%

Raman studies of Pd-C nanocomposites

et al. 2013

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Abstract:The results of studying palladium-carbon (Pd-C) nanocomposites using Raman spectroscopy are presented. This method has been used for studying samples having various palladium content, prepared by a one-step Physical Vapour Deposition (PVD) process and a Chemical Vapour Deposition (two-step PVD/CVD) process using different process parameters. For samples obtained by PVD, the vibration bands characteristic of C 60 fullerene molecules were observed in the spectra, whereas for layers obtained by PVD/CVD, the Raman spectra displayed mainly D and G bands characteristic solely of the prescence of graphite-like layers' vibrations. The analysis of the obtained Raman spectra reveals that its shape is affected by many parameters including type of substrate, temperature, and the percentage content of Pd in the studied layer. The quantitative analysis of spectra for layers obtained using the PVD/CVD process shows a difference in the relative intensity of bands D and G, reflecting the different degrees of amorphisation in the investigated nanocomposites. PACS

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Section: Discussionmentioning

confidence: 99%

Raman studies of Pd-C nanocomposites

et al. 2013

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“…The Fermi resonance effect is also observed Aromatic compounds commonly exhibit multiple weak bands in the region 3100-3000 cm -1 due to aromatic C-H stretching vibrations. They are not appreciably affected by the nature of the substituent [50][51][52]. Most bonds are observed in the infrared spectra of the title compound owned by 'phenyl, acetoxy and methoxyphenyl groups' modes, only some of them may be assigned to group rings C-H3 (sym., asym.).…”

Section: [Figure 7]mentioning

confidence: 99%

A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations

Demir

Çakmak

Dege

et al. 2015

Journal of Molecular Structure

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“…In current study computations were done in sophisticated and appropriate molecular modeling environment of Hyper-Chem which is well known for its quality and flexibility 25,26 . It is known that atoms are held together by forces.…”

Section: Energy Paramtersmentioning

confidence: 99%

The Investigation of Different Properties of Clonidine Drug Binding to Carbon Nanotube: A Theoretical Study

Yousefian¹

2014

Orient J Chem

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Computational Chemistry

Cited by 170 publications

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Raman studies of Pd-C nanocomposites

Raman studies of Pd-C nanocomposites

A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations

The Investigation of Different Properties of Clonidine Drug Binding to Carbon Nanotube: A Theoretical Study

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