News 2007

Drugs and DNA (Dec 2007)

Image placeholder The interaction profile between DNA and anti-cancer drug ellipticine predicted from first principles. Read the article

Doped mutants from rational compound design (Aug 2007)

Image placeholder The molecular Fukui function, derived from molecular grand-canonical ensemble DFT, reliably predicts changes in the Fermi level due to doping. Read the article

Molecular crystals (Aug 2007)

Image placeholder London dispersion corrected GGA DFT predicts accurate energies and structures for the benzene crystal. Read the article

Vibes from DFT (Jul 2007)

Image placeholder PBE0 approximated DFT yields chemical accuracy for most vibrational groundstates of CCl3F. Read the article

van-der-Waals (Jun 2007)

Image placeholder London dispersion uncorrected and corrected (*) GGA DFT and CC interaction energies and equilibrium distances for H2 on benzene. Read the article

Alchemistry (Apr 2007)

Image placeholder The decrease (blue) and increase (white) in electronic density due to the non-bonded interaction with formic acid (left) is displayed for the alchemical transformation of methane (top) into ammonia (bottom). Read the article