Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

Abstract Background Quantum mechanical calculations were performed on a variety of uranium species representing U(VI), U(V), U(IV), U-carbonates, U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-acetyl-glucosamine (NAG), and U-2-Keto-3-doxyoctanoate (KDO) with explicit solvation by H2O molecules.These models represent

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The lab management practices of "Research Exemplars" that foster research rigor and regulatory compliance: A qualitative study of successful principal investigators.

IntroductionConducting rigorous scientific inquiry within the bounds of research regulation and acceptable practice requires a principal investigator to lead and manage research processes and personnel.This study explores the practices used by investigators nominated as exemplars of research excellence and integrity to produce rigorous, reproducibl

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