Here, four machine-learning models were employed to predict the redox potentials of phenazine derivatives in DME using DFT. A small dataset of 189 phenazine derivatives having only one type of…
Ab initio molecular dynamics (AIMD) has become one of the most popular and robust approaches for modeling complicated chemical, liquid, and material systems. However, the formidable computational cost often limits…
We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) to predict the Abraham solute parameters, as well as a machine learning model (DirectML) to predict solvation…
The modification of cyclopentadienyl ligands with carefully selected substituents is a widely used strategy to tune their steric and electronic properties. We describe the synthesis of an extremely bulky penta-terphenyl…
{Control|Manage|Handle} of quantum interference {features|attributes|functions|characteristics|capabilities|options}: molecular junctions incorporating pyrrolodipyridine-based molecular wires {were|had been|have been} fabricated by scanning probe {methods|techniques|strategies|approaches|procedures|solutions}. Quantum interference effects {were|had been|have been} introduced by employing meta-connected molecules,…
A new, twelve-step approach towards the mero_x0002_terpenoid cochlearol B is reported. This strategy takes advantage ofa palladium-catalyzed Catellani reaction of a complex chromenyl triflate and a subsequent visible light-mediated -cycloaddition…
The development of nanomaterials often relies on wet-chemical syntheses performed in reflux-setups using round-bottom-flasks. An alternative approach to synthesize nanomaterials is here presented that uses glass tubes designed for NMR…
Reduction of nitrite anions - takes place in a myriad of environments such as in the soil as part of the biogeochemical nitrogen cycle as well as in acidified nuclear…
The spectroscopic quantification of mixture compositions usually requires pure compounds and mixtures of known composition for calibration. Since they are not alwaysavailable, methods to fill such gaps have evolved, which…
Conjugated polyelectrolytes (CPEs) combine ionic, electronic, and optical functionality with the mechanical and thermodynamic properties of semiflexible, amphiphilic polyelectrolytes. Critical to CPE design is the coupling between macromolecular conformations, ionic…