Sik Lee

TL;DR: Using extensive ab initio calculations including electron correlation, the authors have studied structures, thermodynamic quantities, and spectra of hydrated sodium ions [Na(H2O)+n (n=1-6) and found that the enthalpy effect was the dominant factor to determine the primary hydration number of Na+ in aqueous solution.

TL;DR: In this paper, the binding energy of the water hexamer was found to be between −5.0 and −4.7 kcal (mol dimer)−1, while the three body corrections were taken into account to a large extent.

TL;DR: The ionic dissociation of HX acids in water clusters up to hexamer is examined using density functional theory and Møller-Plesset second-order perturbation methods and accurate analysis based on the coupled clusters theory with singles and doubles excitations agrees with the MP2 results.

TL;DR: In this paper, a comprehensive ab initio study is performed on the wet electron, an electron interacting with a small cluster of water molecules, in the water hexamer system, and predictions include two previously unknown distinctive geometries which bind the excess electron as internal and external states, photoemission ionization energies in agreement with experiment, identification of generic electrophilic sites involving dangling hydrogen atoms, and the tendency of all hydrogen atoms to be saturated in hydrogen bonding or in interaction with the extra electron.

TL;DR: In this article, the authors investigated several new low-lying energy conformers in addition to previously reported ones and found the lowest energy conformer for the pentamer is found to have a wedge-like structure.