B3LYP/6-31G* Conformational Landscape in Vacuo of some Pterocarpan Stereoisomers with Biological Activity.
PCCP 6, 2849-2857 (2004) Free reprints available ! Invited contribution to the Special Issue: Bio-active Molecules in the Gas Phase, Simons JP, Bowers MT, Hobza P, Weinkauf R, Ashfold MNR, Eds.
Also available in the Chemical Biology Virtual Journal
Published Online: Jan. 28, 2004 - Abstract
Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment.
Inorg. Chim. Acta 357, 2980-2988 (2004) DOI Invited contribution to the Rhodium and Iridium Topical Issue
Published Online: Mar. 24, 2004 - Abstract
Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules.
Int. J. Quantum Chem. 99, 161-178 (2004) DOI
Published Online: May 12, 2004 - Abstract
Alkyl-Rhodium Transition State Stabilities as a Tool to Predict Regio- and Stereoselectivity in the Hydroformylation of Chiral Substrates.
J. Organomet. Chem. (accepted)