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…
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…
Nonaqueous redox flow batteries are a promising technology for grid-scale energy storage, however, their commercial success relies on identifying redox active materials that exhibit extreme potentials, high solubilities in all…
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…
Density functional theory calculations together with ab initio molecular dynamics (AIMD) simulations have been used to study the solvation, diffusion and transformation of Li+ and LiO2 upon O2 reduction in…
Sulfur(VI) fluoride exchange (SuFEx) click chemistry provides a powerful tool for rapid construction of modular connections. Here, we report a novel catalytic silicon-free SuFEx reaction with sulfonyl fluorides. Under the…
An environmentally benign supercapacitor is developed incorporating an ionic liquid, carbon powder, a cellulose separator and a Molybdenum electrode. The ionic liquid is dispersed into a water-dissolvable polymer, poly(vinyl alcohol),…
Brevicidine and laterocidine are two recently discovered lipopeptide antibiotics with promising antibacterial activity. Possessing a macrocyclic core, multiple positive charges, and a lipidated N-terminus, these lipopeptides exhibit potent and selective…
Natural and artificial autonomous molecular machines operate by constantly dissipating energy coming from an external source to maintain a non-equilibrium state. The in-depth study of these dissipative states is highly…
The overwinding and underwinding of duplex segments between junctions have been used in designing both left-handed and right-handed DNA origami nanostructures. For a variety of DNA tubes obtained from self-assembled…