1. On the automatic restricted-step rational-function-optimization method

   • Emili Besalú
   • Josep Maria Bofill

   Regular article Pages: 265 - 274

2. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

   • Thomas Enevoldsen
   • Jens Oddershede
   • Stephan P. A. Sauer

   Regular article Pages: 275 - 284

3. Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface

   • Wolfgang Quapp
   • Michael Hirsch
   • Dietmar Heidrich

   Regular article Pages: 285 - 299

4. Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment

   • Shridhar R. Gadre
   • Pravin K. Bhadane

   Regular article Pages: 300 - 306

5. Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations

   • Tom K. Woo
   • Luigi Cavallo
   • Tom Ziegler

   Regular article Pages: 307 - 313

6. Encapsulated spin function for periodic lattices

   • F. Pétuaud-Létang
   • A. Fritsch
   • L. Ducasse

   Regular article Pages: 314 - 323

7. Multireference perturbation CI III. Fast evaluation of the one-particle density matrix

   • Celestino Angeli
   • Renzo Cimiraglia
   • Maurizio Persico

   Letter Pages: 324 - 328

8. High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations

   • Branko S. Jursic

   Letter Pages: 329 - 332

9. Toward a transferable parametrization for carbon in a periodic semi-empirical molecular orbital scheme

   • L. De Maria
   • M. Peressi
   • S. Baroni

   Letter Pages: 333 - 338