Kwang S. Kim

TL;DR: A phosphate-based electrocatalyst showing outstanding OER performance (much higher than state-of-the-art Ir/C catalysts), the design of which was aided by first-principles calculations.

TL;DR: In this article, the authors investigated the structure of I−(H2O)n=1-6 and provided the information of possible structures in recent profuse experiments of infrared spectra.

TL;DR: It is demonstrated that the adsorbed fullerol activates TiO(2) under visible-light irradiation through the "surface-complex CT" mechanism, which is largely absent in the C(60)/TiO (2) system.

TL;DR: In this article, the CO2-interactions with various functional molecules including multi-N-containing superbases and heteroaromatic ring systems are investigated using density functional theory (DFT) with dispersion correction and high level wave function theory (resolution-of-identity (RI) spin-component-scaling (scs) Moller-Plesset second-order perturbation theory (MP2) and coupled cluster with single, double and perturbative triple excitations (CCSD(T))).

TL;DR: In this paper, the most stable structure and binding energies of benzene with ammonium cations were reported using ab initio calculations with electron correlation included, and the calculated binding energies were in good agreement with experiment two types of NH-α and CH-α π interactions are responsible for the binding.