Quantification of uracil, dihydrouracil, thymine and dihydrothymine for reliable dihydropyrimidine dehydrogenase (DPD) phenotyping critically depend on blood and plasma storage conditions.

Establishing dihydropyrimidine dehydrogenase (DPD) activity is highly important in determining the correct starting dose of fluoropyrimidines such as 5-fluorouracil and capecitabine. The concentration ratio of endogenous uracil with its metabolite dihydrouracil (DHU) is a well-known parameter that is linked to DPD activity. Concentration ratios such as thymine over its DPD-converted metabolite dihydrothymine (DHT) is less described and may serve as an alternative diagnostic biomarker for DPD activity.

Reaction of Pertechnetate in Highly Alkaline Solution: Synthesis and Characterization of the Nitridotrioxotechnetate Ba[TcO N].

The preparation of novel technetium oxides, their characterization and the general investigation of technetium chemistry are of significant importance, since fundamental research has so far mainly focused on the group homologues. Whereas the structure chemistry of technetium in strongly oxidizing media is dominated by the anion, our recent investigation yielded the new anion. Brown single crystals of Ba[TcO N] were obtained under hydrothermal conditions starting from Ba(OH)  ⋅ 8H O and NH [TcO ] at 200 °C.

A correctly scaling rigorously spin-adapted and spin-complete open-shell CCSD implementation for arbitrary high-spin states.

In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e.

Generation of spin-adapted and spin-complete substitution operators for (high spin) open-shell coupled cluster of arbitrary order.

A rigorous generation of spin-adapted (spin-free) substitution operators for high spin (S = S) references of an arbitrary substitution order and spin quantum number S is presented. The generated operators lead to linearly independent but non-orthogonal configuration state functions (CSFs) when applied to the reference and span the complete spin space. To incorporate spin completeness, spectating substitutions (e.

An Efficient Hartree-Fock Implementation Based on the Contraction of Integrals in the Primitive Basis.

A new approach to implement the restricted closed-shell Hartree-Fock equation is proposed. In the ansatz presented, the explicit transformation of integrals from the primitive to the atomic-orbital basis is omitted. Instead, the density matrix is transformed to the primitive basis, in which it is contracted with the untransformed integrals.