CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

The first infection case of new coronavirus was reported at the end of 2019 and after then,
the cases are reported in all nations across the world in a very short period. Further, the …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are
becoming widespread methods to investigate chemical phenomena in catalytic systems …

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the
most commonly used quantities that experimentally describe catalytic activity. Computational …

The hydrogenation of carbon dioxide to formate is an intriguing reaction from both an
environmental and an energy perspective, primarily due to the prospective uses of the …

Novel PCIIP-IrI monochloride complexes (1-Cl and 2-Cl) bearing a phosphine-carbene-
phosphine pincer type ligand were synthesized. Reactions of 1-Cl with hexachloroethane …

Tridentate pincer ligands can be tailored to perform functions beyond stereoelectronic
influence. This chapter showcases such functions and analyzes their impact in the recent …

The electrochemical reduction of CO2 into C2+ products represents a promising solution to
completing the carbon cycle, thereby fostering a sustainable energy supply. Single‐atom …

Spectroscopic and computational examination of a homologous series of rhodium (I) pybox
carbonyl complexes has revealed a correlation between the conformation of the flanking aryl …