The linear response kernel of conceptual DFT as a measure of aromaticity.

We continue a series of papers in which the chemical importance of the linear response kernel χ(r,r') of conceptual DFT is investigated. In previous contributions (J. Chem.

Switching to sirolimus in renal transplant recipients with hepatitis C virus: a safe option.

Introduction: The presence of hepatitis C virus (HCV) in renal transplant recipients is an independent risk factor for death and graft failure. Chronic allograft nephropathy (CAN) favored by the use of calcineurin inhibitors (CNI) is one of the main causes of graft loss, whereas sirolimus (SRL) has proven to maintain better graft function with lower rates of CAN.

Objectives And Methods: We developed a protocol to evaluate the safety of SRL in transplant recipients with respect to HCV.

Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters.

This paper concerns the accurate description of the surface oxygen reactivity for the alkaline earth metal oxides using local DFT-based reactivity indices. The cumbersome periodic boundary conditions calculations, typically required to probe the reactivity of such systems, are avoided by the construction of a reliable cluster model. The standard Fukui function concept of conceptual DFT is generalized to include the contribution from not only the HOMO and the LUMO but also from other chemically relevant orbitals.

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor.

An alternative approach for the calculation of DFT-based reactivity descriptors involving derivatives of the energy with respect to the number of electrons and the external potential is further evaluated. Using functional derivatives with respect to the external potential, the finite difference approximation was avoided for the local calculation of the Fukui functions and the dual descriptor. A relevant set of molecules has been calculated after the optimization of computational parameters.

On the position of the potential wall in DFT temporary anion calculations.

A simple method was recently proposed [D. J. Tozer and F.