Hydrogen storage in carbonaceous materials and their derivatives is currently a widely investigated topic. The rational design of novel adsorptive materials is often attempted with the help of computational chemistry tools, in particular density functional theory (DFT). However, different exchange-correlation functionals provide a very wide range of hydrogen binding energies. The aim of this ar...

The accurate description of interface characteristics between organic molecules and metal surfaces has long been debated in theoretical studies. A well-founded description of interface geometry and adsorption energy is highly desirable for these hybrid inorganic/organic interfaces. Using first principles calculations with the inclusion of five van der Waals functionals (vdW-DF family), benzene ...

The objective of the study is to evaluate Olibanum resin, a natural resin polymer as matrix polymer for controlled release tablets and to design matrix tablets of diclofenac for controlled release. Matrix tablets of diclofenac were formulated employing Olibanum resin in different proportions of drug and polymer and the tablets were evaluated for drug release kinetics and mechanism. Two diluents...

Non-local correlation is a key ingredient for chemically accurate description of hydrogen interacting with transition metal surfaces.

The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses...

Reasoning Test The ART was developed by Embretson (1995) using the cognitive design system approach. ART items are matrix completion problems. Matrix completion problems appear on a variety of intelligence and ability tests. They are considered a stable measure of fluid intelligence (Raven, 1965). Construct Validity and Cognitive Diagnostic Assessment 133 Embretson (1995, 1998) further develope...

The renormalization theory of critical circle maps was developed in the late 1970’s–early 1980’s to explain the occurence of certain universality phenomena. These phenomena can be observed empirically in smooth families of circle homeomorphisms with one critical point, the so-called critical circle maps, and are analogous to Feigenbaum universality in the dynamics of unimodal maps. In the works...