Kwang S. Kim

TL;DR: The quasiparticle energies of small molecules have been reproduced within a few mEh of the correct values with 10(8) Monte Carlo steps, and Linear-to-quadratic scaling of the size dependence of computational cost is demonstrated even for these small molecules.

TL;DR: Cyclo-Bis(urea-3,6-dichlorocarbazole) acts as a new fluorescent probe that can selectively detect metal cations (Zn2+ and Cu2+) by means of colorimetric changes.

TL;DR: A novel receptor is designed, 1,3,5-tris(pyrrolyl)benzene, which shows high selectivity for acetylcholine (ACh), and the selectivity of the receptor for ACh over other ammonium cations is demonstrated by the ion-selective electrode (ISE) method in buffer solution.

TL;DR: In this paper, the structures, energies, Spectra, and charge transfer to solvent (CTTS) energies of the hydrated superoxide anion clusters were investigated using both density functional calculations (DFT) with Becke-3-parameters employing Lee-Yang-Parr functionals (B3LYP) and second-order M⊘ller Plesset perturbation (MP2) calculations employing highly diffuse basis sets.

TL;DR: In this article, the cyclic O8 molecule has been studied using ab initio quantum mechanical methods and its molecular structures were fully optimized at levels of theory up to and including second-order perturbation theory (MP2) using a double zeta plus polarization basis set.