Rajangam Jagadeesan

TL;DR: In this paper, Bithiophene azo derivatives (BTAs) containing thiazole moiety have been reported recently, and seven of them along with five new candidates have been tested for optoelectronic properties using DFT/TDDFT computations.

TL;DR: The cyclopenta[b]naphthalenes (CPNs) have been drawing lot of attention in OLED applications and eleven new candidates have been evaluated for their performance and four experimentally reported systems have been chosen for validating computed results.

TL;DR: In this article, the electronic structure and bonding of methylene bridged palladium biscarbene complexes (LnPdX2) have been investigated using density functional theory, and the calculated results reveal that the nature of the substituents as well as the coordinating halide ion determine the strength of the Pd-Ccarbene and Pd−X bonds.

TL;DR: Density functional theory (DFT) results indicate that PdIV is more reactive than PdIII and Pd in different oxidation states that follow different mechanisms, and reductive elimination leading to C-C bond formation is easier than the formation of a C-Cl bond.

TL;DR: A density functional theory study of the active site structure and features of the oxygen tolerant [NiFeSe] Hase in the oxidized as-isolated state of the enzyme D. vulgaris Hildenborough is reported here.