In this paper recent advances in the development of efficient light conversion molecular
devices (LCMD) based on lanthanide complexes are reviewed, with emphasis on the work …

In this review we examine the presently available theoretical techniques for determining
metal surface reaction energetics. The unity bond index-quadratic exponential potential (UBI …

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density
functional calculations. This first paper deals with the atoms boron through neon …

The inhibition performance of two imidazoline derivatives, 3-ethylamino-2-undecyl
imidazoline (EUI) and chloride-3-ethylamino-3-(2, 3-two hydroxyl) propyl-2-undecyl …

Herein we report the synthesis of 4-aryl-1-benzyl-1 H-1, 2, 3-triazoles (atl), made via “Click
chemistry” and their incorporation as cyclometallating ligands into new heteroleptic iridium …

The from-first-principles calculation of fluorescence quantum yields (FQYs) and lifetimes of
organic dyes remains very challenging. In this article, we extensively test the machinery to …

The geometries of the hexacarbonyls and pentacarbonyls of chromium, molybdenum, and
tungsten are optimized at the Hartree-Fock and MP2 levels of theory using effective core …

The linear combination of Gaussian-type orbitals (LCGTO) approach to Xa and density
functional theory is reviewed, with particular emphasis on applications to large molecules …

The study of the H+− CrO42− system in 3.0 M KCl as ionic medium at 25° C by means of emf
(glass electrode) and direct calorimetric measurements, in the total CrVI concentration (B) …

In this contribution, we present a computational protocol to predict anti-Kasha
photoluminescence. The herein developed protocol is based on state-of-the-art quantum …