The Nwat-MMGBSA {method|technique|approach|strategy|system|process}, whose theory has been described in Maffucci & Contini, JCTC 2013, 9, 2706, is based on the inclusion as part {of the|from the|in the|on the|with the|of your}…
{Without|With out|Without having|With no|Devoid of|Without the need of} the {aid|help} of chromatographic {techniques|methods|strategies|tactics|approaches|procedures}, quantification of bio-ethanol in fermentation-broth distillate becomes inconvenient. Potassium permanganate is preferable {over|more than} potassium dichromate {because…
We report a series of de novo designed Artificial Cu Peptides (ArCuPs) that oxidize and peroxygenate C-H bonds of model abiotic substrates via electrochemically generated Cu-oxygen species using H2O2 as…
Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO43-). However, there are still open questions about…
With the growing importance of climate change, soot emissions from engines have been receiving increasing attention since black carbon is the second largest source of global warming. A sooting tendency…
Catalytic hydrogenation of esters is a sustainable approach for the production of fine chemicals, and pharmaceutical drugs. However, the efficiency and cost of catalysts are often the bottlenecks in the…
The utilization of renewable electricity for power-to-gas (PtG) applications induces fluctuations in the H2 availability from water electrolysis. For subsequent methanation of CO or CO2 the unsteady-state operation of the…
The behavior of proteins is closely related to the protonation states of the residues. Therefore, prediction and measurement of pKa are essential to understand the basic functions of proteins. In…
Novel halogen ring-disubstituted propyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C3H7 (where R is 2-fluoro-5-methyl, 3-iodo-4-methoxy, 5-iodo-2-methoxy, 3,5-dichloro, 3,4-difluoro, 3,5-difluoro, 2-chloro-4-fluoro, 2-chloro-6-fluoro, 3-chloro-2-fluoro, and 3-chloro-4-fluoro) were prepared and copolymerized with styrene. The propenoates were synthesized…
Application of data science and machine learning (ML) techniques in the domain of materials science has been increasing by leaps and bounds recently. With the help of ML, through input…