Divide-and-conquer calculations for clean surfaces and surface adsorption Tianhai ZhuWei PanWeitao Yang Letters Pages: 2 - 6
Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide Charles B. KelloggHenry F. Schaefer Pages: 7 - 10
Kinetic partitioning mechanism as a unifying theme in the folding of biomolecules D. ThirumalaiD. K. KlimovS. A. Woodson Overview Pages: 14 - 22
Approximation of the molecular electrostatic potential in a gaussian density functional method M. LeboeufA. M. KösterD. R. Salahub Original articles Pages: 23 - 30
A new formulation of the PCM solvation method: PCM-QINTn Christian Silvio PomelliJacopo Tomasi Pages: 39 - 43
Electron correlation effects on the shape of the Kohn–Sham molecular orbital Oleg V. GritsenkoEvert Jan Baerends Pages: 44 - 50
OH stretch IR spectra of (H2O)3 and benzene-(H2O)3 S. Y. FredericksJ. M. PedullaT. S. Zwier Pages: 51 - 55
Conformational analysis of carbonic anhydrase inhibitors using ab initio molecular orbital methods. 1. Rotational isomerism in methane sulfonamide anion, CH3-SO2-NH− Mark A. Murcko Pages: 56 - 60
Computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids John PerkynsB. Montgomery Pettitt Pages: 61 - 70