Bhalchandra S. Pujari

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  • Assa Aravindh, Artoto Arkundato, +59 authors T. Uthayathasan
  • 2007
Novel extended tetrahedral forms of CO2 have been synthesized recently under high-pressure conditions. We perform ab initio density functional theory calculations to investigate whether doping with Si can extend the stability range of such tetrahedral forms of CO2 to ambient pressure. Calculations are performed with a simple cubic cell containing eight(More)
A total of 154 patients with carcinoma of the prostate received estrogen therapy with diethylstillbestrol (DES), chlorotrianisene or ethinyl estradiol. During a mean follow-up period of 26 months the incidence of complications -- thromboembolic episodes, fluid retention and gynecomastia -- was recorded. Although the incidence of cardiovascular complications(More)
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory. By analysing the electronic structure for 18 different hydrogen concentrations, we bring out some novel features of this(More)
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and modify the band gap. The induced states are due to the unpaired electrons on carbon atoms. Interestingly the placement and(More)
We developed a technique to decrease memory requirements when solving the integral equations of three-dimensional (3D) molecular theory of solvation, a.k.a. 3D reference interaction site model (3D-RISM), using the modified direct inversion in the iterative subspace (MDIIS) numerical method of generalized minimal residual type. The latter provides robust(More)
Recent numerical methods will be discussed that can be used to predict the response of localized systems such as nanocrystals, clusters and molecules to applied fields. Our computational methods are based on pseudopotentials constructed within density functional theory, and employed in real space. Real space methods possess a number of advantages shared by(More)
Using density functional theory we investigate a novel carbon allotrope 'SqC': a square planar material that can be more than tetracoordinated. Carbon atoms in this 2D square Bravais lattice form an unusual five-center four-electron bond with neighboring four carbon atoms (tetracoordination). Such an electron-deficient bonding leaves an empty orbital which(More)
Bipyridine glycoluril (BPG), a urea-fused bipyridine tecton, forms a square-pyramidal secondary building unit with copper(ii) which further self-assembles to give a porous hydrogen-bonded complex. This complex displays a high proton conductivity of 4.45 × 10-3 S cm-1 at 90 °C and 95% relative humidity (RH). Chains consisting of coordinated water, solvent(More)
Effects of thermal spin disorder and excess Mn on the electronic spectrum of half-metallic NiMnSb are studied using first-principles calculations. Temperature-dependent spin disorder, introduced within the vector disordered local moment model, causes the valence band at the point to broaden and shift upwards, crossing the Fermi level and thereby closing the(More)