Identifying synthetic routes for molecules of interest is a crucial step when discovering new drugs or materials. To find synthetic routes, we can use computer-assisted synthesis planning using expansion policy…
Structure-function relation is a 155 year old concept to explain the dependence of biological activity of a drug molecule on its structure put forward by Crum-Brown and Fraser*. Similar line…
Enhancing lifetime is a vital aspect in battery design and development. Lifetime evaluation requires prolonged cycling experiments. Early prediction of battery cell ageing can accelerate the development timeline as well…
Copper iodide (CuI) is a promising material for use as a hole transport layer in perovskite solar cells due to its optical transparency, low-cost fabrication, and efficient electronic (hole) conductivity.…
The liquid-liquid phase separation (LLPS) of amphiphilic thermoresponsive copolymers can lead to the formation of micron-sized domains, known as simple coacervates. Due to their potential to confine active principles, these…
Amide activation is a challenging transformation due to the stabilizing effect of the amide group. While enzymes can be considered as prototypical systems that have evolved to achieve high selectivity…
This paper evaluates the applicability of a new sampling device for monitoring vinyl chloride monomer (VCM) in drinking water networks. This system consists of an adsorbing cartridge filled with a…
Chemiexcitation, the generation of electronic excited states by a thermal reaction initiated on the ground state, is an essential step in chemiluminescence, and it is mediated by the presence of…
The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can…
The promotional effects on photocatalytic hydrogen production of CuxO clusters deposited using atomic layer deposition (ALD) on P25 TiO2 are presented. The structural and surface chemistry study of CuxO/TiO2 samples,…