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D. functional theory (DFT) has progressively emerged in the last 40 years as a leading methodol. for the modeling and simulation of chem. systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its m ...
We present a simple framework for determining the parameters for efficient adiabatic pulses in solids with very large shift anisotropies under very fast MAS. We introduce the notion of the effective adiabatic quality factor to describe the spin dynamics. W ...
The solidification of an aluminum-copper alloy has been simulated in 3D using a granular model. Compared to previous similar 2D approaches for where only one phase is continuous, the extension to 3D allows for concurrent continuity of the solid and liquid ...
Minerals, Metals & Materials Soc, 184 Thorn Hill Rd, Warrendale, Pa 15086-7514 Usa2009
The methodology of direct finite element (FE) simulation was used to predict the semi-solid constitutive behavior of an industrially important aluminum-magnesium alloy, AA5182. Model microstructures were generated that detail key features of the as-cast se ...
NMR of paramagnetic systems in solution is hampered by relaxation enhancement (PRE). Here we present a method to access paramagnetic line widths in microcrystalline samples under magic angle spinning. We demonstrate that a CPMG technique may advantageously ...
A method is introduced for reducing the degrees of freedom in simulations of mechanical behavior of materials without sacrificing important physics. The method essentially combines the quasicontinuum (QC) method with continuum defect models such as the dis ...
V substituted phosphomolybdic acids could hydroxylate benzene with nearly 100% selectivity at appreciable conversion levels in the presence of oxidizing agents like H2O2 and AcOOH. There appears to be a correlation, for the liq. phase, between phenol yield ...
The assignment of the NMR spectra of natural abundance medium-sized solid-state organic molecules still represents a challenging problem. In this paper, we show that a complete assignment of all the carbon-13, nitrogen-15, and proton NMR lines of a natural ...
The most important advances in the field of biomaterials over the past few years have been in bioactive biomaterials. Materials have been developed to incorporate bioactivity through biological recognition, including incorporation of adhesion factors, poly ...
The variable-speed magic-angle sample spinning (VSMAS) technique was extended to two-dimensional spectroscopy in solids yielding two-dimensional spectra free of spinning sidebands. [on SciFinder (R)] ...
