• Al3Li4(BH4)13: A Complex Double-Cation Borohydride with a New Structure
    I. Lindemann, R.D. Ferrer, L. Dunsch, Y. Filinchuk, R. Cernı, H. Hagemann, V. D'Anna, L.M. Lawson Daku, L. Schultz and O. Gutfleisch
    Chemistry - A European Journal, 16 (2010), p8707-8712
    Keywords: borohydrides; density functional calculations; hydrogen storage; metathesis; X-ray diffraction
    DOI:10.1002/chem.201000831 | unige:14778 | Abstract | Article PDF
  • Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state
    L.M. Lawson Daku, J. Linares and M.-L. Boillot
    ChemPhysChem, 8 (9) (2007), p1402-1416
    Keywords: ab initio calculations; density functional calculations; isomerization; molecular dynamics; transition states
    DOI:10.1002/cphc.200700117 | unige:3195 | Abstract | Article HTML | Article PDF
  • Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex
    L.M. Lawson Daku, A. Vargas, A. Hauser, A. Fouqueau and M.E. Casida
    ChemPhysChem, 6 (7) (2005), p1393-1410
    Keywords: density functional calculations; iron(II) complexes; time-resolved spectroscopy; high-spin->low-spin relaxation; spin crossover
    DOI:10.1002/cphc.200400584 | unige:3621 | Abstract | Article HTML | Article PDF



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