The union of two {powerful|potent|effective|strong|highly effective} transformations, directed C–H activation and decarboxylative cross-coupling, for theenantioselective synthesis of vicinally functionalized alkyl, carbocyclic, and heterocyclic compounds is described. {Starting|Beginning} fromsimple carboxylic acid…
Herein, we report an iridium-catalyzed directed C−H amination methodology {developed|created} {using|utilizing|making use of|employing|working with|applying} a high-throughput experimentation (HTE)-based {strategy|technique|method|approach|tactic}, applicable for the {needs|requirements|wants|demands|desires|requires} of automated {modern|contemporary|modern day} drug discovery. The…
Modelling intermolecular noncovalent interactions {between|in between|among|amongst|involving} {large|big|huge|massive|substantial|significant} molecules remains a challenge for electron structure theory {community|neighborhood}. {This is|This really is|This can be|That is} {due to|because of|as a result of|on account…
Electrochemical impedance spectroscopy (EIS) {is a|is really a|is actually a|can be a|is often a|is usually a} tool {widely|extensively|broadly} {used|utilized|employed|utilised|applied|made use of} to study the properties of electrochemical systems. The distribution…
Nuclear quantum effects play a {crucial|essential|vital|critical|important} {role|function|part} in {many|numerous|several|a lot of|quite a few|lots of} chemical and biological systems involving hydrogen atoms {yet|however|but} are {difficult|tough|challenging|hard|tricky|complicated} to {include|consist of|contain|incorporate|include things like|involve} in…
{Due to|Because of|As a result of|On account of|Resulting from|As a consequence of} the {large|big|huge|massive|substantial|significant} drug-like chemical space {available|accessible|obtainable|offered|readily available|out there} to {search for|look for} feasible drug-like molecules, rational drug {design|style|design…
We present the open-source framework kallisto that enables the {efficient|effective} and robust calculation of quantum mechanical {features|attributes|functions|characteristics|capabilities|options} for atoms and molecules.{For a|To get a|For any} benchmark set of 49 experimental…
The independent gradient model (IGM) {originally|initially} proposed in Phys. Chem. Chem. Phys., 19, 17928 (2017) has been increasingly {popular|well-liked|well-known|common|well known|preferred} in visual {analysis|evaluation} of intramolecular and intermolecular interactions in {recent|current}…
This {work|function|perform|operate} demonstrates a minimal single-molecule proteolysis-free {approach|method|strategy} that {requires|demands|needs|calls for} {very|extremely|really|quite|incredibly|pretty} {small|little|tiny|modest|smaller|compact} samples, is non-destructive, {and can|and may} be translated with {currently|presently|at present|at the moment} {available|accessible|obtainable|offered|readily available|out there} {technology|technologies}…
Graph-based architectures are becoming increasingly {popular|well-liked|well-known|common|well known|preferred} as a tool for structure generation. {Here|Right here}, we introduce a novel open-source architecture HyFactor {which is|that is|which can be} inspired by previously…