Evert-Jan Baerends


Born September 17, 1945 in Voorst, The Netherlands.

Professor of Theoretical Chemistry, Vrije Universiteit, Amsterdam.
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Unilever Award, 1971; Koninklijke/Shell Prize 1976; Citation classic 1973.

Author of:

Ca 230 papers in journals of theoretical chemistry and chemical physics.

Important Contributions:

  • Development and application of new methods for electronic structure calculations. Through the years these have lead to the development of the widely used Amsterdam Density Functional (ADF) suite of computer programs. On this basis, further method development has been carried out for relativistic effects (with Snijders, Ziegler and van Lenthe), for the slab approach for chemisorption studies (with te Velde), for momentum space study of chemical bonding (with Rozendaal), and for response properties of molecules with time dependent DFT (with van Gisbergen and Snijders). Studies of problems in bonding and spectroscopy, mostly in organometallic chemistry. Analysis of chemical bonding, using energy decomposition methods, have deepened our understanding of the role of the kinetic energy and Pauli repulsion in metal-ligand bonding and molecule-surface interaction. The role of charge-transfer and ligand field excitations in organometallic photochemistry has been reassessed (with Rosa) Validation of the GGA-DFT slab approach for accurate determination of molecule–metal surface interaction energies. Studies of molecule–surface reaction (with Kroes and Olsen).
  • Work in density functional theory, to further our understanding of how exactly electron correlation is built into the effective one-electron Kohn-Sham model of DFT (with Gritsenko and van Leeuwen). Analysis of the Kohn–Sham potential and improvement of functionals for its representation.