Browsing by Subject "Calculations"
Now showing items 1-5 of 5
-
Amino acid functionalized zinc oxide nanostructures for cytotoxicity effect and hemolytic behavior: Theoretical and experimental studies
(Elsevier Ltd, 2017)Blending of theoretical and experimental approach, provide an important strategy in designing the nanostructure at a microscopic level and helps in predicting the response of synthesized material towards inhibition of the ... -
Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients
(American Institute of Physics Inc., 2021-02-04)Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH+ interacting with He atoms. We further use them to investigate ... -
HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ... -
Size dependent tunnel diode effects in gold tipped CdSe nanodumbbells
(American Institute of Physics Inc., 2017)We report simulation results for scanning tunneling spectroscopy of gold-tipped CdSe nanodumbbells of lengths ?27 ? and ?78 ?. Present results are based on Bardeen, Tersoff, and Hamann formalism that takes inputs from ab ... -
Tunable photocatalytic water splitting and solar-to-hydrogen efficiency in ?-PdSe2monolayer
(Royal Society of Chemistry, 2021-08-18)Direct production of hydrogen from photocatalytic water splitting is a potential solution to overcome global energy crisis. Herein, based on first-principles calculations, we demonstrate that the two-dimensional ?-PdSe2 ...