Stéphane Humbel

ONIOM:  A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(<i>t</i>-Bu)₃)₂ + H₂ Oxidative Addition

Mats Svensson, Stéphane Humbel, Robert D. J. Froese et al. · The Journal of Physical Chemistry · 1996 · 1.9K citations

Engineering, Theoretical Inorganic Chemistry, Molecular Orbital +16

The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for <i>n</i>-butane conformation and <i>S</i> <i>N</i>2 reaction: RCl+Cl−

Stéphane Humbel, Stefan Sieber, Keiji Morokuma · The Journal of Chemical Physics · 1996 · 668 citations

Engineering, Theoretical Inorganic Chemistry, Molecular Orbital +18

Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system

Mats Svensson, Stéphane Humbel, Keiji Morokuma · The Journal of Chemical Physics · 1996 · 290 citations

Engineering, Orbital+molecular Orbital, Computational Chemistry +20

Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F2 and FH

Philippe C. Hiberty, Stéphane Humbel, Carsten P. Byrman et al. · The Journal of Chemical Physics · 1994 · 204 citations

Molecular Dynamics, Engineering, Physics +15

Diffusion coefficients of additives in polymers. I. Correlation with geometric parameters

Alain Reynier, Patrice Dole, Stéphane Humbel et al. · Journal of Applied Polymer Science · 2001 · 115 citations

Engineering, Chemistry, Geometric Parameters +19