Self-assembly and molecular recognition are critical processes both in life and material sciences. They usually depend on strong, directional non-covalent interactions to gain specificity and to make long-range organization possible.…
Halide salts facilitate the oxidative addition of organic halides to Pd(0). This phenomenon originates from a combina-tion of anionic, cationic and Pd-Pd cooperative effects. Exhaustive computational exploration at the DFT…
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…
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…
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.…
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…
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…
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…
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…