1. Recent applications of density functional theory calculations to biomolecules

   • Fuqiang Ban
   • Kathryn N. Rankin
   • Russell J. Boyd

   Feature article Pages: 1 - 11

2. An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy+/VxOy (x = 1, 2, y = 1–5) clusters

   • M. Calatayud
   • S. Berski
   • J. Andrés

   Regular article Pages: 12 - 20

3. Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals

   • I. I. Guseinov
   • B. A. Mamedov

   Regular article Pages: 21 - 26

4. The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory

   • Charles W. Bauschlicher Jr
   • G. L. Gutsev

   Regular article Pages: 27 - 30

5. Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach

   • W. R. Rocha
   • V. M. Martins
   • S. Canuto

   Regular article Pages: 31 - 37

6. Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4−n + OH→P (n=0, 4) reactions

   • Laura Masgrau
   • Àngels González-Lafont
   • José M. Lluch

   Regular article Pages: 38 - 40

7. Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe

   • Toshikatsu Koga
   • Shigeyoshi Yamamoto
   • Hiroshi Tatewaki

   Regular article Pages: 41 - 45

8. A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes

   • F. Mercuri
   • A. Sgamellotti
   • N. Re

   Regular article Pages: 46 - 52

9. A singularity excluded approximate expansion scheme in relativistic density functional theory

   • Fan Wang
   • Le-min Li

   Regular article Pages: 53 - 60