The adsorption of simple benzene derivatives composed of a benzene ring with NO2, CH3, or NH2 functional groups on a semiconducting single-wall carbon nanotube is studied using the density-functional theory within the local-density approximation. The effects of molecular relaxation in the adsorption process are obtained, as well as the adsorption energies and equilibrium distances for several m...

The spin states of iron(ii) complexes 1-bpp derivatives bearing tether group substituents are controlled by the electronic properties linker functional (carboxamide, in this example).

We have developed an organophosphane-catalyzed direct β-acylation of a series of conjugated systems bearing ketone, amide and ester functionalities using acyl chlorides as trapping reagents. A wide variety of highly functional ketone derivatives were generated efficiently under very mild conditions with high yields according to our protocol. Our adducts can even be utilized as important buildin...

In unpublished notes Pila proposed a Modular Zilber-Pink with Derivatives (MZPD) conjecture, which is type statement for the modular $j$-function and its derivatives. this article we define D-special varieties, then state prove two functional (differential) analogues of MZPD conjecture those varieties. particular, weak version MZPD. As special case our results, obtain Andr\'e-Oort statement. Th...

We study no-gap second-order optimality conditions for a non-uniformly convex and non-smooth integral functional. The functional is extended to the space of measures. obtained derivatives contain integrals on lower-dimensional manifolds. proofs utilize pre-conjugate, which an continuous functions. Applications optimal control problems are given.

Triphenylamine derivatives (TPAs) are organic functional materials well known for their semiconducting charge transport and redox properties. Such features characterize applications in the field of electronics, instance...

The Functional Payout Framework (fpf) is a Haskell application that uses an embedded domain-specific functional language to represent and process exotic financial derivatives. Whereas scripting languages for pricing exotic derivatives are common in banking, fpf uses multiple interpretations to not only price such trades, but also to analyse the scripts to provide lifecycle support and more. Thi...

Substituted phenylazo and phenylazoxy compounds were systematically prepared and their anti-androgenic activity was measured in terms of (1) the growth-inhibiting effect on an androgen-dependent cell line, SC-3, and (2) the binding affinity to nuclear androgen receptor. Generally, azo/azoxy compounds showed cell toxicity, and the growth-inhibiting effects on SC-3 cells correlated with the toxic...

We propose a closed form solution for segmenting mixtures of 2-D translational and 2-D affine motion models directly from the image intensities. Our approach exploits the fact that the spatial-temporal image derivatives generated by a mixture of these motion models must satisfy a bi-homogeneous polynomial called the multibody brightness constancy constraint (MBCC). We show that the degrees of t...

The detailed mechanism for ruthenium-catalysed selective reduction of cardanol derivatives by transfer hydrogenation has been fully characterised at the B3PW91-D3/ECP2/PCM//B3PW91/ECP1 level density functional theory.