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Shielding effectiveness density theory for carbon fiber/ nylon 6,6 composites
We present a simple density theory based on first principles that predicts the shielding effectiveness of composite matrix materials at filler loadings near or above the percolation threshold. Such aExpand
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Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).
Covalency in Ln-Cl bonds of Oh-LnCl6(x-) (x = 3 for Ln = Ce(III), Nd(III), Sm(III), Eu(III), Gd(III); x = 2 for Ln = Ce(IV)) anions has been investigated, primarily using Cl K-edge X-ray absorptionExpand
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Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond.
The mechanism of the direct insertion of molecular oxygen into a palladium hydride bond has been elucidated using quantum mechanics (B3LYP/LACVP** with the PBF continuum solvent model). The key stepExpand
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Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of dithiophosphinate extractants: minor actinide selectivity and electronic structure correlations.
The dithiophosphinic acid HS(2)P(o-CF(3)C(6)H(4))(2) is known to exhibit exceptionally high extraction selectivities for trivalent minor actinides (Am and Cm) in the presence of trivalentExpand
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Mechanism for activation of molecular oxygen by cis- and trans-(pyridine)2Pd(OAc)H: Pd(0) versus direct insertion.
We use quantum mechanics to elucidate the mechanism for the reaction of molecular oxygen with palladium-hydride complexes, (pyridine)(2)-Pd(II)(H)OAc, in toluene, focusing specifically on the directExpand
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Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion.
In developing environmentally benign chemistries, it is most important to use dioxygen directly in lieu of toxic and/or corrosive stoichiometric oxidants. Unfortunately, for many processes suchExpand
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Covalency in metal-oxygen multiple bonds evaluated using oxygen K-edge spectroscopy and electronic structure theory.
Advancing theories of how metal-oxygen bonding influences metal oxo properties can expose new avenues for innovation in materials science, catalysis, and biochemistry. Historically, spectroscopicExpand
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Theoretical examination of the thermodynamic factors in the selective extraction of Am3+ from Eu3+ by dithiophosphinic acids.
A detailed thermodynamic examination of the selective extraction of Am(3+) from Eu(3+) by two dithiophosphinic acids was performed using DFT. By examination of two extractants with two metal ions,Expand
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Measuring thermal conductivities of anisotropic synthetic graphite-liquid crystal polymer composites
In this study, synthetic graphite particles were added to a liquid crystal polymer and the resulting composites were tested for both the through-plane thermal conductivity kthru and the in-planeExpand
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