Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better-performing alternatives, while at the same time extending two-body (dimer) SAPT to a many-body treatment of…
Human glycans are primarily composed of nine common sugar building blocks. On the other hand, several hundred monosaccharides have been discovered in bacteria and most of them are not readily…
The Mo/W containing metalloenzyme formate dehydrogenase (FDH) is an efficient and selective natural catalyst which reversibly converts CO2 to formate under ambient conditions. A greater understanding of the role of…
Novel copolymers of vinyl acetate and oxy ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C2H5 (where R is 2-methoxy, 3-methoxy, 4-methoxy, 2-ethoxy, 4-ethoxy, 4-propoxy, 4-butoxy, 2,3-dimethoxy, 2,4-dimethoxy, 2,5-dimethoxy, 3,4-dimethoxy, 2,3,4-trimethoxy, 2,4,5-trimethoxy, 2,4,6-trimethoxy, 3,4,5-trimethoxy) were…
The diversity of RNA structural elements and their documented role in human diseases make RNA an attractive therapeutic target. However, progress in drug discovery and development has been hindered by…
This study examined the formation mechanisms of singlet (rhombic) and triplet (linear) C4 with acetylene {by using|by utilizing} {accurate|correct|precise} ab initio CCSD(T)/cc-pVTZ/B3LYP/6-311G(d,p) calculations, followed by a kinetic {analysis|evaluation} of {various|numerous|different|a…
Force field is a central requirement in molecular dynamics (MD) simulation for accurate description of the potential energy landscape and the time evolution of individual atomic motions. Most energy models…
Polymer membranes perform innumerable separations with far-reaching environmentalimplications. Despite decades of research on membrane technologies, design of new membranematerials remains a largely Edisonian process. To address this shortcoming, we demonstrate…
CuI and pyrazine form three hybrid materials, (Yellow), (Orange), and (Red). In this work, Red was prepared using a green synthetic method, water-assisted accelerated-aging synthesis, for the first time. The…
The diurnal day/night cycle is presently of {great|fantastic|excellent|wonderful|good|terrific} interest for harvesting solar {energy|power} aimed at rendering {suitable|appropriate} {energy|power} storage schemes. To this {end|finish} we present a noble-metal {free|totally free|free of…