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…
{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…
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}…
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}…
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…
The reactions of thiophosgene with diazo derivatives {gives|provides|offers} dichloro-alkene derivatives and cyclized, 1,{2|two},3-thiadiazoles respectively. The {product|item|solution} formation is {mainly|primarily|mostly} {depending on|based on|according to} substitutions on diazo substrates. When its halo…
The integration of radical (open-shell) species into single-molecule junctions at non-cryogenic temperatures {is a|is really a|is actually a|can be a|is often a|is usually a} {key|important|crucial|essential} to unlocking the {potential|possible|prospective} of…
Electrochemical conversion of CO({2|two}) into hydrocarbons and oxygenates is envisioned as a promising path towards closing the carbon cycle in {modern|contemporary|modern day} {technology|technologies}. To this day, {however|nevertheless|nonetheless|even so|on the other…
Integration of statistical {learning|studying|understanding|finding out|mastering} {methods|techniques|strategies|approaches|procedures|solutions} with structure-based modeling approaches {is a|is really a|is actually a|can be a|is often a|is usually a} {contemporary|modern} {strategy|technique|method|approach|tactic} to {identify|determine|recognize} novel lead compounds in…
Pure organics with {room|space|area} temperaturephosphorescence (RTP) are urgently demanded in {advanced|sophisticated} optoelectronic andbioelectronic applications. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, {currently|presently|at present|at the moment} reported phosphors are mostlyaromatics and…