1. Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution

   • Thomas E. Cheatham III.
   • Bernard R. Brooks

   Overview Pages: 279 - 288

2. Complete basis set ab initio computational study of ionization potential, electron affinity and the C-F bond dissociation energy for perfluorinated methane derivatives

   • Branko S. Jursic

   Regular article Pages: 289 - 294

3. Stationary points on the H2CO potential energy surface: dependence on theoretical level

   • Frank Jensen

   Regular article Pages: 295 - 300

4. Gas phase and water solution conformational analysis of the herbicide diuron (DCMU): an ab initio study

   • Hélio F. Dos Santos
   • Patrick J. O'Malley
   • Wagner B. De Almeida

   Regular article Pages: 301 - 311

5. An ab initio study of the conformational preferences of Hoechst 33258 in gas-phase and aqueous solution environments

   • Carlos Alemán

   Regular article Pages: 312 - 319

6. Atomic one- and two-electron subshell moments in position and momentum spaces

   • Toshikatsu Koga
   • Hisashi Matsuyama

   Regular article Pages: 320 - 328

7. One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2

   • P. R. T. Schipper
   • O. V. Gritsenko
   • E. J. Baerends

   Regular article Pages: 329 - 343

8. Grid-free DFT implementation of local and gradient-corrected XC functionals

   • Gerd Berghold
   • Jürg Hutter
   • Michele Parrinello

   Letter Pages: 344 - 346

9. Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations

   • Marcus G. Martin
   • J. Ilja Siepmann

   Letter Pages: 347 - 350

10. Variational solution of the single-particle Dirac equation in the field of two nuclei using relativistically adapted Slater basis functions

    • L. LaJohn
    • J. D. Talman

    Letter Pages: 351 - 356