High‐spin states in tetrahedral X4 clusters (X = H,Li, Na,K)

The high‐spin electronic states for lithium, sodium, and potassium four‐atom clusters were studied. In particular, we performed coupled cluster geometry optimization of the quintet state in tetrahedral geometry. The quintet state of these systems is characterized by having all the valence electron unpaired, giving rise to the so‐called no‐pair bonding. Single‐point full configuration interaction computations on the equilibrium geometries for the various clusters are also presented. The analysis of the valence orbitals in a localized representation confirms the importance of the p atomic orbitals to explain this unusual type of bond. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

NMR spectroscopic characterization of new 2,3‐dihydro‐1,3,4‐thiadiazole derivatives

The ¹H and ¹³C NMR resonances of twenty‐seven 2,2‐dimethyl‐5‐(2‐nitrophenyl‐5‐substituted)‐2,3‐dihydro‐1,3,4‐thiadiazoles, and twenty‐seven 3‐acyl‐5‐(2‐amino‐5‐substituted)‐2,2‐dimethyl‐2,3‐dihydro‐1,3,4‐thiadiazoles were assigned completely using the concerted application of one‐dimensional and two‐dimensional experiments (DEPT, HMQC and HMBC). NOESY experiments, X‐ray crystallography and conformational analysis confirm the preferred conformation of these compounds. Copyright © 2012 John Wiley & Sons, Ltd.     

Recent Developments in the Use of Group-Specific Ligands for Affinity Bioseparations

Abstract

One of the major obstacles encountered in the commercialization of biochemical products is their separation and purification since it can represent up to 60% of the total production costs^l. Using conventional methods such as filtration, centrifugation, extraction, precipitation, and chromatography usually requires many separation steps in order to isolate biomolecules with similar physicochemical properties. Conventional techniques suffer from a lack of selectivity for a specific biomolecule in a complex mixture, especially when the biomolecules in the mixture have similar properties. A dramatic increase in selectivity is obtained when the method of recovery is based on affinity interactions between the desired macromolecule and its complementary ligand.     

Integral Iwasawa theory of galois representations for non-ordinary primes

Mathematische Zeitschrift - In this paper, we study the Iwasawa theory of a motive whose Hodge–Tate weights are 0 or 1 (thence in practice, of a motive associated to an abelian variety) at a...     

Drying of solids with irregular geometry: numerical study and application using a three-dimensional model

This article proposes a numerical solution for the diffusion equation applied to solids with arbitrary geometry using non-orthogonal structured grids for the boundary condition of the first kind. A transient three-dimensional mathematical formulation written in boundary fitted coordinates and numerical formalism to discretize the diffusion equation by using the finite volume method, including numerical analysis of the computational solution are presented. To validate the proposed solution, the results obtained in this work were compared with well-known numerical solution available in literature and good agreement was observed. In order to verify the potential of the proposed numerical solution, it was applied to describe mass transfer inside ceramic roof tiles during drying. For that, it was used experimental data of the drying kinetics at the following temperatures: 55.6; 69.7; 82.7 and 98.6 °C. An optimization technique using experimental dataset has been presented to estimation of transport properties. The obtained statistical indicators enable to conclude that the numerical solution satisfactorily describes the drying processes.