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National Institutes of Health
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The electronic structure and related photocatalytic properties of Bi2MO6 (M = W, Mo) with various intrinsic defects are studied…
Bare uranyl tetrafluoride (UO2F42−) and its solvation complexes by one and two water or acetonitrile molecules have been observed…
The degree of aromaticity of six-membered monoheterocycles with IV-VI group heteroatoms (C(6)H(5)X, where X = SiH, GeH, N, P, As…
Although a major goal of inorganic spectroscopy is to determine the energetics of the low-lying spin states of transition metal…
A double-zeta (DZ) multipolar model has been applied to theoretical structure factors of four organic molecular crystals as a…
The dynamic behavior of HIV-1 TAR and its complex with argininamide is investigated by means of molecular dynamics simulations…
Simulated ir absorption and vibrational CD (VCD) spectra of four alanine‐based octapeptides, each having its main chain…
It is shown that the accurate quantum-mechanical probability of the reaction of H with H2, with either zero or one unit of total…