Antony Fouqueau

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

Antony Fouqueau, Sébastien Mer, Mark E. Casida et al. · The Journal of Chemical Physics · 2004 · 177 citations

Engineering, Density Functionals, Magnetic Resonance +16

Assessment of Density Functionals for the High‐Spin/Low‐Spin Energy Difference in the Low‐Spin Iron(<scp>II</scp>) Tris(2,2′‐bipyridine) Complex

Latévi Max Lawson Daku, Alfredo Vargas, Andreas Hauser et al. · ChemPhysChem · 2005 · 169 citations · Full text

Magnetic Properties, Engineering, Density Functionals +19

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

Antony Fouqueau, Mark E. Casida, Latévi Max Lawson Daku et al. · The Journal of Chemical Physics · 2005 · 167 citations · Full text

Materials Science, Inorganic Chemistry, Engineering +15

Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

Georg Ganzenmüller, N. Berkaïne, Antony Fouqueau et al. · The Journal of Chemical Physics · 2005 · 133 citations

Magnetic Properties, Engineering, Density Functionals +20

Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulations

Jörg Braun, Antony Fouqueau, Raymond J. Bemish et al. · Physical Chemistry Chemical Physics · 2008 · 46 citations

Mixed Water/acetonitrile Mixtures, Engineering, Solvent Gradients +21