Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active {Sites|Websites|Web sites|Internet sites|Web-sites|Web pages}

Zr-MOFs are characterized by their {high|higher} thermal andchemical stability which {may|might|could|may possibly|may well|may perhaps} facilitate their application in heterogeneouscatalysis. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, these well-known microporous {materials|supplies|components}…

Amine-Catalyzed Copper-Mediated C–H Sulfonylation of Benzaldehydes {via|by way of|through|by means of} a Transient Imine Directing Group

Transient directing groups can {provide|offer|supply|give|present|deliver} a {powerful|potent|effective|strong|highly effective} {means|indicates|implies|signifies|suggests} for C–H functionalization to {install|set up} medicinally {valuable|beneficial|useful|worthwhile|precious|important} motifs {without|with out|without having|with no|devoid of|without the need of} requiring {additional|extra|further|added|more} {steps|actions|measures|methods} for…

Combining structural and bioactivity-based fingerprints improves prediction {performance|overall performance|efficiency|functionality} and scaffold-hopping capability

This study aims at {improving|enhancing} upon existingactivity predictions {methods|techniques|strategies|approaches|procedures|solutions} by augmenting chemical structure fingerprints withbio-activity {based|primarily based} fingerprints derived from high-throughput screening (HTS){data|information} (HTSFPs). The HTSFPs {were|had been|have been} generated…

{Small|Little|Tiny|Modest|Smaller|Compact} basis set density-functional theory {methods|techniques|strategies|approaches|procedures|solutions} corrected with atom-centered potentials

Density-functional theory (DFT) is {currently|presently|at present|at the moment} {the most|probably the most|essentially the most|one of the most|by far the most} {popular|well-liked|well-known|common|well known|preferred} {method|technique|approach|strategy|system|process} for modeling non-covalentinteractions and thermochemistry. The {accurate|correct|precise}…

{Fast|Quick|Quickly|Rapidly|Rapid|Speedy} and {accurate|correct|precise} quantum mechanical modeling of {large|big|huge|massive|substantial|significant} molecular systems {using|utilizing|making use of|employing|working with|applying} {small|little|tiny|modest|smaller|compact} basis set Hartree–Fock {methods|techniques|strategies|approaches|procedures|solutions} corrected with atom-centered potentials

There has been {significant|substantial|considerable|important} interest in {developing|creating|building|establishing} {fast|quick|quickly|rapidly|rapid|speedy} and {accurate|correct|precise} quantum mechanical {methods|techniques|strategies|approaches|procedures|solutions} for modeling {large|big|huge|massive|substantial|significant} molecular systems. {In this|Within this} {work|function|perform|operate}, by {utilizing|using} a machine-learning regression {technique|method|approach|strategy}, {we have|we’ve|we’ve…