R. C. Pullar

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The molecular models of ferroelectric polymer polyvinylidene fluoride (PVDF) film, consisting from one, two chains [-CH2-CF2-]<sub>n</sub> and for PVDF unit cell are investigated in this work. HyperChem 7.5/8.0 for all modelings as for quantum calculations as well for molecular mechanics and molecular dynamic simulations (MD) were used. The first-principle(More)
We present work on the creation of a ceramic materials database which contains data gleaned from literature data sets as well as new data obtained from combinatorial experiments on the London University Search Instrument. At the time of this writing, the database contains data related to two main groups of materials, mainly in the perovskite family.(More)
The results are based on the first principal modeling and calculations for HAP nanostructures as native as well surface modified, charged and having various defects (H and OH vacancies, H inter-nodes). HAP structures were studied using Local Density Approximation (LDA) method with calculations of Density of States (DOS) allow us analyzes the experimental(More)
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