Search Results - "Karna, S. P."

Proximity effect tuned magnetic properties in composites of carbon nanotubes and nanoparticles of CoFe2O4 by Verma, H., Mekuria, T., Seck, P., Hong, H., Karna, S.P., Seifu, D.

“…•Successful 1:1 loading of CFO on CNTs using a facile sonication and a surfactant.•Various surface and magnetic characterizations were made on CFO/CNTs…”
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Physisorption of nucleobases on graphene: Density-functional calculations by Gowtham, S., Scheicher, Ralph H., Ahuja, Rajeev, Pandey, Ravindra, Karna, Shashi P.

“…We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and…”
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Electronic structure theory and mechanisms of the oxide trapped hole annealing process by Karna, S.P., Pineda, A.C., Pugh, R.D., Shedd, W.M., Oldham, T.R.

“…First principles quantum mechanical calculations on model SiO/sub 2/ clusters support the Lelis model of reverse annealing in the oxide and provide the first…”
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Quantum mechanical characterization of E'-type centers in a-SiOx films by KARNA, S. P, KURTZ, H. A

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Microscopic insight into molecular orbital gating by Mukhopadhyay, Saikat, Pandey, Ravindra, Karna, Shashi P.

“…The molecular orbital gating in the 1,8-octanedithiol (ODT) and 1,4-benzenedithiol (BDT) molecules is investigated using first principles methods. The…”
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Current switching by conformational change in a π-σ-π molecular wire by Pati, Ranjit, Karna, Shashi P.

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Frequency dependence of linear and nonlinear optical properties of conjugated polyenes : an ab initio time-dependent coupled Hartree-Fock study by KARNA, S. P, TALAPATRA, G. B, WIJEKOON, W. M. K. P, PRASAD, P. N

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Thermoelectric Properties of Solvothermal Grown Bismuth Telluride Hexagonal Nanoplates by Choi, D. S., Taylor, P. J., Perry, K. J., Mallick, G., Karna, S. P.

“…We have probed straightforwardly, thermoelectric (TE) properties of bismuth telluride (Bi 2 Te 3 ) nanoplates grown via solvothermal method, without any…”
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Electronic and Nonlinear Optical Materials:  The Role of Theory and Modeling by Karna, Shashi P

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Proton mobility in a-SiO sub(2) by Kurtz, HA, Karna, S P

“…A model for proton mobility in a-SiO sub(2) is developed. Theoretical first-principles calculations are performed to test this model by obtaining pathways and…”
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(Hyper)polarizabilities of GaN, GaP, and GaAs Clusters:  An Ab Initio Time-Dependent Hartree−Fock Study by Korambath, Prakashan P, Karna, Shashi P

“…The (hyper)polarizabilities of GaN, GaP, and GaAs clusters have been calculated using an ab initio time-dependent Hartree−Fock method and an even-tempered…”
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The effect of network topology on proton trapping in amorphous SiO2 by Pineda, A C, Karna, S P, Kurtz, H A, Shedd, W M, Pugh, R D

“…We report the results of first-principles quantum chemical calculations of the interactions of H/H(+) with oxide ring structures of varying sizes. The…”
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Proton mobility in a-SiO(2) by Kurtz, H A, Karna, S P

“…A model for proton mobility in a-SiO(2) is developed. Theoretical first-principles calculations are performed to test this model by obtaining pathways and…”
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The effect of network topology on proton trapping in amorphous SiO 2 by Pineda, A C, Karna, S P, Kurtz, H A, Shedd, W M, Pugh, R D

“…We report the results of first-principles quantum chemical calculations of the interactions of H/H( ) with oxide ring structures of varying sizes. The…”
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The effect of network topology on proton trapping in amorphous SiO sub(2) by Pineda, A C, Karna, S P, Kurtz, HA, Shedd, WM, Pugh, R D

“…We report the results of first-principles quantum chemical calculations of the interactions of H/H super(+) with oxide ring structures of varying sizes. The…”
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Ab initio quantum chemical study of electron transfer in carboranes by Pati, Ranjit, Pineda, Andrew C., Pandey, Ravindra, Karna, Shashi P.

“…The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree–Fock method within the Marcus-Hush (MH)…”
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Thermally activated electron capture by mobile protons in SiO2 thin films by Vanheusden, K., Karna, S. P., Pugh, R. D., Warren, W. L., Fleetwood, D. M., Devine, R. A. B., Edwards, A. H.

“…The annihilation of mobile protons in thin SiO2 films by capture of ultraviolet-excited electrons has been analyzed for temperatures between 77 and 500 K. We…”
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Length-dependence of intramolecular electron transfer in σ-bonded rigid molecular rods: an ab initio molecular orbital study by Pati, Ranjit, Karna, Shashi P.

“…The dependence of electron transfer (ET) coupling element, V AB, on the length of rigid-rod-like systems consisting of bicyclo[1.1.1]pentane (BCP), cubane…”
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New fundamental defects in a-SiO sub(2) by Karna, S P, Kurtz, HA, Shedd, WM, Pugh, R D, Singaraju, B K

“…The atomic structure and spin properties of two previously undescribed amorphous silicon dioxide fundamental point defects have been characterized for the…”
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Interaction of H+/H0 with O atoms in thin SiO2 films : a first-principles quantum mechanical study by KARNA, S. P, PUGH, R. D, SHEDD, W. M, SINGARAJU, B. B. K

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