Title
The inhomogeneous electron liquid in some bioinorganic assemblies studied by density functional methodsThe inhomogeneous electron liquid in some bioinorganic assemblies studied by density functional methods
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Department of Physics
Publication type
article
Publication
London,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
49(2011):2, p. 259-269
ISSN
0031-9104
ISI
000288667200011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The review starts with a discussion of some recent advances related to the foundations of density functional theory (DFT). Some emphasis is placed on methods which should have special relevance to bioinorganic assemblies. In particular, the inhomogeneous electron liquid in the ground state of such systems is a specific focal point. After a brief summary concerning the possible variational validity of some popular energy functionals, the future value of the important Dirac idempotent density matrix is emphasised, both from first principles and semiempirically by making use of X-ray diffraction experiments. The review concludes with two topical examples of bioinorganic assemblies. The first concerns our own work on an anticancer drug based on a Ru complex, while as a second example a recent DFT study of a molecular biosensor by K. Salazar-Salinas, L.A. Jauregui, C. Kubli-Garfias, J.M. Seminario [J. Chem. Phys. 130, 105101 (2009)] involving an Fe complex is briefly summarised.
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