Per E. M. Siegbahn

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

Per E. M. Siegbahn, Jan Almløf, Anders Heiberg et al. · The Journal of Chemical Physics · 1981 · 1.2K citations

Numerical Analysis, Electron Density, Newton–raphson Formulation +15

An accurate three-dimensional potential energy surface for H3

Per E. M. Siegbahn, B. Liu · The Journal of Chemical Physics · 1978 · 774 citations

Engineering, Ci Calculations, Configuration Interaction +16

A New Intermolecular Interaction:  UnconventionalHydrogen Bonds with Element−Hydride Bonds as ProtonAcceptor

Robert H. Crabtree, Per E. M. Siegbahn, Odile Eisenstein et al. · Accounts of Chemical Research · 1996 · 648 citations

Element−hydride Bonds, Engineering, Biochemistry +12

Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory

Maria Pavlov, Per E. M. Siegbahn, Magnus Sandström · The Journal of Physical Chemistry A · 1998 · 517 citations

Materials Science, Inorganic Chemistry, Solid-state Ionic +14

Structures and Energetics for O₂ Formation in Photosystem II

Per E. M. Siegbahn · Accounts of Chemical Research · 2009 · 514 citations