Evert-Jan Baerends

Geometry optimizations in the zero order regular approximation for relativistic effects

Erik van Lenthe, Andreas W. Ehlers, Evert-Jan Baerends · The Journal of Chemical Physics · 1999 · 2.4K citations · Full text

Numerical Analysis, Engineering, Variational Analysis +22

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

Benoı̂t Champagne, Éric A. Perpète, Denis Jacquemin et al. · The Journal of Physical Chemistry A · 2000 · 520 citations

Engineering, Dipole Moment, Computational Chemistry +17

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An <i>ab initio</i> investigation of polyacetylene chains

Benoı̂t Champagne, Éric A. Perpète, S. J. A. van Gisbergen et al. · The Journal of Chemical Physics · 1998 · 476 citations · Full text

Engineering, Computational Chemistry, Chemistry +16

Reactive and Nonreactive Scattering of H ₂ from a Metal Surface Is Electronically Adiabatic

Pablo Nieto, E. Pijper, Daniel Barredo et al. · Science · 2006 · 188 citations

Engineering, Computational Chemistry, Chemistry +16

Quantum Theory of Dissociative Chemisorption on Metal Surfaces

Geert–Jan Kroes, Evert-Jan Baerends, Matthias Scheffler et al. · Accounts of Chemical Research · 2002 · 182 citations

Engineering, Computational Chemistry, Chemistry +17