1. Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom

   • Bin Chen
   • J. Ilja Siepmann

   Regular article Pages: 87 - 104

2. The angular dependence of the multipole–multipole interaction for energy transfer

   • Thomas Luxbacher
   • Harald P. Fritzer
   • Colin D. Flint

   Regular article Pages: 105 - 108

3. Theoretical study on the lowest-frequency mode of the flavin ring

   • Sachiko Nakai
   • Fumio Yoneda
   • Tokio Yamabe

   Regular article Pages: 109 - 116

4. Adiabatic integration formula for the correlation energy functional of the Hartree–Fock density

   • Stanislav Ivanov
   • Mel Levy

   Regular article Pages: 117 - 123

5. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

   • Gerald Lippert
   • Jürg Hutter
   • Michele Parrinello

   Regular article Pages: 124 - 140

6. TiCl, TiH, and TiH+ bond energies: a test of a correlation-consistent Ti basis set

   • Charles W. Bauschlicher Jr

   Regular article Pages: 141 - 145

7. Calculations of the indirect nuclear spin–spin coupling constants of PbH4

   • Sheela Kirpekar
   • Stephan P. A. Sauer

   Regular article Pages: 146 - 153

8. The infrared spectra of polycyclic aromatic hydrocarbons containing a five-membered ring: symmetry breaking and the B3LYP functional

   • Charles W. Bauschlicher Jr
   • Douglas M. Hudgins
   • Louis J. Allamandola

   Regular article Pages: 154 - 162

9. Remarks on large-scale matrix diagonalization using a Lagrange–Newton–Raphson minimization in a subspace

   • Josep Maria Anglada
   • Emili Besalú
   • Josep Maria Bofill

   Regular article Pages: 163 - 166