Han Myoung Lee

TL;DR: The structures of pure gold and silver clusters (Auk, Agk, k = 1−13) and neutral and anionic gold−silver binary clusters (aumAgn, 2 ≤ k = m + n ≤ 7) have been investigated by using density functional theory (DFT) with generalized gradient approximation (GGA) and high level ab initio calculations.

TL;DR: The correlation of various properties of water clusters (H2O)n = 1-10 to the cluster size has been investigated using extensive ab initio calculations in this paper, where a wide range of zero-point vibrational effects of the water clusters having dangling H atoms on the conformational stability by the O-H flapping or proton tunneling through a small barrier (∼0.1) kcal/mol) between two different orientations of each dangling H atom are not large.

TL;DR: In this paper, the authors compared the structures of different halide water clusters and found that the predicted minimum energy geometries for different cluster are accompanied by several other structures close to these global minima.

TL;DR: In this paper, a detailed analysis of the interactions prevailing in aqueous clusters of monovalent alkali metal, ammonium, and hydronium cations is presented.

TL;DR: In this article, two three-dimensional cagelike structures comprised of seven-membered cyclic rings with three additional hydrogen bondings were found to be the lowest-lying energy heptamer conformers and the zero-point energy uncorrected and corrected binding energies of the global minimum energy structure are 55.2 and 37.9 kcal/mol, respectively.