90 research outputs found
Synthesis, structure elucidation, DNA binding and molecular docking studies of novel copper(II) complexes of two 1,3,4‐thiadiazolethiosemicarbazone derivatives
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The role of bivalent metals in hydroxyapatite structures as revealed by molecular modeling with the HyperChem software
No full textPiezoelectricity in the Ordered Monoclinic Hydroxyapatite
No full textThe results are based on the first principle modeling and calculations of hydroxyapatite (HAP) nanostructures, especially, in ordered monoclinic phase. HAP structures were studied using local density approximation (LDA) method with calculations of density of states (DOS) in combination with molecular modeling by HyperChem. Computed data show that monoclinic and hexagonal phases can co-exist, especially in their ordered (along OH groups) states. Calculated piezoelectric coefficient d(yy) similar to d(33) similar to 15.7 pm/V is consistent with recently obtained experimental data (effective longitudinal piezoelectric coefficient d(33eff) about 8 pm/V), which vary significantly from grain to grain and may correspond to coexisting phases
The influence of methoxy side groups and halogen nature on the mesomorphic and optical properties of symmetrical azomethines
No full textPrediction of nematic transition temperatures of quinoline-containing liquid crystalline compounds from molecular structure
No full textDensity Functional Molecular Orbital Calculations on Longer DNA–DNA and PNA–DNA Double Strands
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