1. Divide-and-conquer calculations for clean surfaces and surface adsorption

   • Tianhai Zhu
   • Wei Pan
   • Weitao Yang

   Letters Pages: 2 - 6

2. Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide

   • Charles B. Kellogg
   • Henry F. Schaefer

   Pages: 7 - 10

3. Is the ˜c state of CH2 linear or bent?

   • Charles W. Bauschlicher Jr.

   Pages: 11 - 13

4. Kinetic partitioning mechanism as a unifying theme in the folding of biomolecules

   • D. Thirumalai
   • D. K. Klimov
   • S. A. Woodson

   Overview Pages: 14 - 22

5. Approximation of the molecular electrostatic potential in a gaussian density functional method

   • M. Leboeuf
   • A. M. Köster
   • D. R. Salahub

   Original articles Pages: 23 - 30

6. Quantum dynamics study of Li + HF reaction

   • Wei Zhu
   • Dunyou Wang
   • John Z. H. Zhang

   Pages: 31 - 38

7. A new formulation of the PCM solvation method: PCM-QINTn

   • Christian Silvio Pomelli
   • Jacopo Tomasi

   Pages: 39 - 43

8. Electron correlation effects on the shape of the Kohn–Sham molecular orbital

   • Oleg V. Gritsenko
   • Evert Jan Baerends

   Pages: 44 - 50

9. OH stretch IR spectra of (H2O)3 and benzene-(H2O)3

   • S. Y. Fredericks
   • J. M. Pedulla
   • T. S. Zwier

   Pages: 51 - 55

10. 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

11. Computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids

    • John Perkyns
    • B. Montgomery Pettitt

    Pages: 61 - 70