Raman K. Singh

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This study shows that the chemical reactivities depend on the orbital energy gaps contributing to the reactions. In the process where a reaction only makes progress through charge transfer with the minimal structural transformation of the reactant, the orbital energy gap gradient (OEGG) between the electron-donating and electron-accepting orbitals is proven(More)
The possibility of quantitative reaction analysis on the orbital energies of long-range corrected density functional theory (LC-DFT) is presented. First, we calculated the Diels-Alder reaction enthalpies that have been poorly given by conventional functionals including B3LYP functional. As a result, it is found that the long-range correction drastically(More)
A wide range of aa'vanced technology for existing and emerging products based on high temperature metal-ceramic composites used in aircrafts, cutting tools, lithium-ion based rechargeable batteries, superconductors, field emission based flat-panel displays, etc. employ micron to submicron sized (0.1-10 microns) particulate precursors in their manufacturing(More)
In this communication, we show the feasibility of the pulsed laser ablation technique to make very thin, uniform luminescent coatings on particulate systems. To deposit continuous particulate coatings, the laser-induced plume from the target comes in contact with an agitated bed of core particles ͑size 1 ␮m͒. The pressure and nature of the background gas(More)
An orbital energy-based reaction analysis theory is presented as an extension of the orbital-based conceptual density functional theory. In the orbital energy-based theory, the orbitals contributing to reactions are interpreted to be valence orbitals giving the largest orbital energy variation from reactants to products. Reactions are taken to be electron(More)
The difference between the excitation energies and corresponding orbital energy gaps, the exciton binding energy, is investigated based on time-dependent (TD) density functional theory (DFT) for long-chain systems: all-trans polyacetylenes and linear oligoacenes. The optimized geometries of these systems indicate that bond length alternations significantly(More)
ABSTRAC T In the present study, a double sampling regression type estimator representing a class of estimators is proposed. The bias and mean square error (MSE) of the proposed estimator is obtained. A more generalized class of double sampling regression type estimator utilizing the auxiliary information available at first phase in the form of mean and(More)
Using a Markov chain Monte Carlo approach, we find the allowed parameter space of a MSSM model with seven free parameters. In this model universality conditions at the GUT scale are imposed on the gaugino sector. We require in particular that the relic density of dark matter saturates the value extracted from cosmological measurements assuming a standard(More)
In this paper we extend to rock salt, CsCl, diamond and zinc blende structured solids with conduction d electrons the calculation of ground state properties such as bulk modulus and cohesive energy using the plasmon oscillations theory of solids formalism already employed for chalcopyrite semiconductors. The present method is not limited to binary or(More)
A comparison among various forms of half-diallel analysis was made. The different half-diallel techniques used were: Griffing's model I, method 2 and 4, Morley-Jones' model; Walters and Morton's model, and Gardner and Eberhart's model. All these methods of diallel analysis were found to be interrelated. However, as the Gardner and Eberhart's model(More)
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