1. Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH⁻ with polychlorinated hydrocarbons CH_(4−n)Cl_n (n=2–4)

   • Suyong Re
   • Keiji Morokuma

   OriginalPaper 02 February 2004 Pages: 59 - 67

2. Explicit definition of the reaction coordinate for the Jackels–Gu–Truhlar projection technique to compute harmonic vibrational frequencies along the intrinsic reaction path

   • Gregory A. Natanson

   OriginalPaper 16 March 2004 Pages: 68 - 74

3. Generalized reaction-path Hamiltonian dynamics

   • Javoer González
   • Xavier Giménez
   • Josep Maria Bofill

   OriginalPaper 02 February 2004 Pages: 75 - 83

4. Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

   • Sergey Gusarov
   • Per-Åke Malmqvist
   • Björn O. Roos

   OriginalPaper 08 April 2004 Pages: 84 - 94

5. Ab initio study of the oxidation of CH₃SH to CH₃SSCH₃

   • Rois Benassi

   OriginalPaper 08 April 2004 Pages: 95 - 105

6. Performance of density functionals for calculation of reductive ring-opening reaction energies of Li⁺-EC and Li⁺-VC

   • Young-Kyu Han
   • Ssang Uck Lee

   OriginalPaper 02 April 2004 Pages: 106 - 112