Theoretical chemistiy

M. S. Child, Department of Theoretical Chemistiy, University of Oxford, Oxford, U.K. WiLUAM T. Coffey, Department of Microelectronics and Electrical Engineering, Trinity College, University of Dublin, Dublin, Ireland... 

Mellor, J. W., Comprehensive Treatise on Inorganic and Theoretical Chemistiy, Vol. 2., Longmans Green, London, 1922, 716. 

M. S. Child, Department of Theoretical Chemistiy, University of Oxford, Oxford, U.K. 

H. Eyring, J. Walter, and G. E. Kimbal, Quantum Chemistry , Wiley, New Yoric, 1943 K. Gumi6ski, Elements of Theoretical Chemistiy , PWN, Warsaw, 1964. 

J. C. Tully, Dynamics of molecular collisions, in Modem Theoretical Chemistiy, Vol. 2, W. H. Miller ed.. Plenum, New York, 1976. 

Theoretical chemistiy is currently in a stage that experts in the field characterize as " the primitive beginnings of chemical ab initio dynamic The majority of the systems studied so far are three-atomic ... 

S.M. Binder, in International Review of Science. Physical Chemistry Series Two. Vol. 1 Theoretical Chemistiy. A.D. Buckingham and C.A. Coulson Ed., Butterworth, London, p. 1 (1975). 

Institute of Physical and Theoretical Chemistiy, University of Regensburg, Regensburg, Germany... 

Swan s Song Coulson and the Chair of Theoretical Chemistiy... 

Thus one resorts to contour maps or isosurface plots to represent them. Unfortunately, they show only a part of the information contained in the function, since they depend on the contour (or isosurface) value choice one decides to plot. In order to have a more imambiguous way to analyze a three-dimensional (or higher dimension) function, one could use the framework of the topological analysis. In theoretical chemistiy, this has already been done in the pioneer works of Bader, which originated the Quantum Theory of Atoms in Molecules (QTAIM) [1]. Later this topological analysis was applied to interpret the Electron Localization Function [2-4], and lately it has been applied to the study of the Fukui function [5-7], which is namely the object of this chapter. 

A. L. Yakovlev and T. Ziegler, ADF2009.01, SCM, Theoretical Chemistiy, Vrije Universiteit, Amsterdam, The Netherlands, http //www.scm.com. 

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