Publications

1. Methane oxidation by the ferryl ion
   B. Ensing, F. Buda, and E. J. Baerends.
   
   submitted for publication.
2. O$_2$ evolution in the Fenton reaction
   F. Buda, B. Ensing, M. C. M. Gribnau, and E. J. Baerends.
   
   submitted for publication.
3. Fenton-like chemistry in water: oxidation catalysis by Fe(III) and H$_2$O$_2$
   B. Ensing, F. Buda, and E. J. Baerends.
   
   submitted for publication.
4. Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution
   B. Ensing and E. J. Baerends.
   
   J. Phys. Chem. A 106, 7902-7910 (2002).
5. A Car-Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution
   B. Ensing, F. Buda, P. E. Blöchl, and E. J. Baerends.
   
   Phys. Chem. Chem. Phys. 4, 3619-3627 (2002).
6. Chemical involvement of solvent water molecules in elementary steps of the Fenton reaction
   B. Ensing, F. Buda, P. E. Blöchl, and E. J. Baerends.
   
   Angew. Chem. Int. Edit. 40, 2893-2895 (2001).
7. DFT studie of the active intermediate in the Fenton reaction
   F. Buda, B. Ensing, M. C. M. Gribnau, and E. J. Baerends.
   
   Chem. Eur. J. 7, 2775-2783 (2001).
8. Solvation effects on the S$_\mathrm{N}$2 reaction between CH$_3$Cl + Cl$^-$ in water
   B. Ensing, E. J. Meijer, P. E. Blöchl, and E. J. Baerends.
   
   J. Phys. Chem. A 105, 3300-3310 (2001).
9. Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S$_\mathrm{N}$2 reaction, F$^-$ + CH$_3$F $\rightarrow$ FCH$_3$ + F$^-$: A qualitative rule to predict success or failure of GGAs
   O. V. Gritsenko, B. Ensing, P. R. T. Schipper, and E. J. Baerends.
   
   J. Phys. Chem. A 104, 8558-8565 (2000).
10. A combined molecular dynamics ab initio study of H$_2$ adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces
    K. Hermansson, M. Baudin, B. Ensing, M. Alfredsson, and M. Wojcik.
    
    J. Phys. Chem. 109, 7515-7521 (1998).