Kwang S. Kim

TL;DR: In this paper, the authors used semi-empirical quantum mechanical calculations using the PM3 method to find the origin of diastereoselectivity in cycloadditions with Oppolzer's chiral sultams and found that activation barriers for the favored and disfavored transition states are strongly correlated with the Coulombic repulsions between the dipolar oxygen and the sultam oxygens.

TL;DR: High catalytic efficiency and stability of ThG/CNT/Co-cov show a promising prospect of materialization of PEMFCs for clean energy production.

TL;DR: In this issue of ACS Nano, He et al. report an in situ heating experiment in aberration-corrected transmission electron microscopy to elucidate the temperature dependence of graphene edge termination at the atomic scale, and reveal that graphene edges predominantly have zigzag terminations below 400 °C, while above 600 ° C, the edges are dominated by armchair and reconstructedZigzag edges.

TL;DR: In this paper, the authors apply ab initio molecular dynamics (AIMD) with on-the-fly machine learning (ML) of interatomic potentials using the sparse Gaussian process regression (SGPR) algorithm for a survey of Li diffusivity in hundreds of ternary crystals as potential electrolytes for all-solid-state batteries.

TL;DR: In this article, it was shown that the hydrogenation of a single crystal $2H\text{\ensuremath{-}}{\mathrm{MoS}}_{2}$ induces a novel intermediate phase between 2H and 1T phases on its surface, i.e., the large area, uniform, robust, and surface array of atomic stripes through the intralayer atomic-plane gliding.