Bickelhaupt, Matthias

F. Matthias Bickelhaupt and Evert Jan Baerends, Kohn-Sham Density Functional Theory Predicting and Understanding Chemistry. 

Chapter 1 of Volume 15 deals with density functional theory (DFT). As with many quantum mechanical calculations, it is easy to become wrapped up in the theory and lose sight of the chemical phenomena we are trying to explain with the calculations. Equally important to how the numerical calculations are done is how the results can be interpreted to gain chemical insight. Dr. F. Matthias Bickelhaupt and Professor Evert Jan Baerends show how the results of DFT calculations can be analyzed to open up chemical understanding. This chapter illustrates that the plain numbers from a quantum mechanical calculation can be interpreted to be conceptually useful to chemists. In many ways, this chapter evokes memories of the famous way Professor Roald Hoffmann has extracted information from extended Hiickel molecular orbital calculations. 

F. Matthias Bickelhaupt, Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands (Electronic mail bickel chem.vu.nl)... 

F. Matthias Bickelhaupt, Evert Jan Baerends The Case for Steric Repulsion Causing the Staggered Conformation of Ethane, Angew. Chem. 115(35), 4315-4320 (2003) Angew. Chem. Int. Ed. 42(35), 4183-4188 (2003)... 

Poater, J. Swart, M. Guerra, C. R Matthias Bickelhaupt, R Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs, Comput. Theor Chem. 2012, 998, 57-63. 

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