Theoretical Probes

Many properties are calculated by introducing a theoretical probe molecule or group of atoms at each point in the lattice, and determining the energy of the interaction between the probe and the molecules under study. For example, an ion might be used to determine the electrostatic interaction, or a neutral atom used to determine the intermolecular forces. Such calculations rely on molecular mechanics methods and can be performed extremely rapidly, so that the interaction of every molecule with a probe at each grid point can be ascertained. Suppose a cubic grid ofnx XB points were used and the interaction with two probes at every point calculated. There would now be 2n3 variables to fit to the Molecule in a typical 3D-QSAR... 

McLaren R, Clark SAC, Ishii I, Hitchcock AP (1987) Absolute oscillator strengths from -shell electron energy-loss spectra of the fluoroethenes and 1,3-perfluorobutadiene. Phys Rev A 36 1683-1701 Medlin JW, Shrrill AB, Chen JG, Barteau MA (2001) Experimental and theoretical probes of the structure of oxametalacycle intermediates derived from 1-epoxy-3-butene on Ag(110). J Phys Chem 105 3769-3775... 

This class of association colloids can be further divided into several subgroups, which include micelles, vesicles, microemulsions, and bilayer membranes. Each subgroup of association colloids plays an important role in many aspects of colloid and surface science, both as theoretical probes that help us to understand the basic principles of molecular interactions, and in many practical applications of those principles, including biological systems, medicine, detergency, crude-oil recovery, foods, pharmaceuticals, and cosmetics. Before undertaking a discussion of the various types of association colloids, it is important to understand the energetic and structural factors that lead to their formation. 

Chapter 8 Information-Theoretic Probes of Chemical Bonds.143... 

The advent of supercomputers will permit the massive calculations necessary to develop theoretical probes of pathways for electron transfer in large complex systems. An early result of just such a study by Atsuo Kuki and Peter Wolynes is shown in Fig. 7, about which Wolynes had this to say in 1988 ... 

The eventual acceptance of the CSB concept in chemistry ultimately depends on three conditions (a) that the concept is proven to be robust and derivable from whichever theory one uses, (b) that manifestations of CSB in experimental data are found, and (c) that the concept leads to some testable predictions. We shall start by finding alternative theoretical probes for bonding and especially for the signatures of CSB. 

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