Cramer wave model

Cramer (1980) models non-local interaction at a distance as the vector sum of advanced and retarded waves, involving two absorbers and a single emitter, as in Figure 4.5, to generate a space-hke connection between the two absorbers ... 

Li, J., Zhu, T., Cramer, C.J., and Truhlar, D.G., A new class IV charge model for extracting accurate partial charges from wave functions, J. Phys. Chem. A, 102, 1820-1831, 1998. 

Li J, Zhu T, Cramer CJ, Trahlar DG (1998) J. Phys. Chem. A, New Class IV Charge Model for Extracting Accurate Partial charges from Wave Functions 102 1820-1831... 

A discrete kinetic system modelling some properties of retrograde fluids is proposed. Plane shock waves corresponding to the model Euler, Navier-Stokes and kinetic approximations are studied. It turns out that in some cases the number density must decrease in order to obtain a stable shock wave The shock structure auid its thickness in the kinetic approximation are determined and are consistent those of Cramer and Kluwick [l4- ... 

The initial application of EXAFS spectroscopy to thiolate-hgated heme systems was a combined study of iron porphyrin model complexes, ferric cytochrome P-450, and ferric chloroperoxidase by Cramer et al. [109]. This study reported the development of methods of EXAFS spectral analysis for iron porphyrin model complexes. Analysis of the EXAFS spectral data for a variety of structurally defined model iron porphyrins demonstrated that a fit of the EXAFS spectra using 3 waves (Fe-Np, Fe-Ca, and Fe-X J led to determination of axial Fe-X distances with an accuracy of better than 0.025 A. Fe-Np bond distances were determined with even greater accuracy. 

During the last 40 years it has been possible to witness an important evolution on the way the environment around a solute molecule is described. The reaction field approach, the effect a continuous dielectric medium has on the charge distribution of a molecule that polarizes back the dielectric and generates a reaction potential, is a standard scheme to consider the solvent effects on many molecular properties. Most modem continuum models obtain through a self-consistent cycle the wave function of the molecule affected by the reaction potential thus the self-consistent reaction field acronym (SCRF). Solvatochromic effects have been more or less successfully explained using from Onsager s to more refined models like Nancy SCRF [44], Tomasi s polarizable continuum model (PCM) [45], Cramer and Tmhlar s SMx models [46]. 

A new set of charge models based on AMI and PM3 wave functions was introduced by Cramer, Truhlar and co-workers. The idea is to transform a set of charges, obtained by a usual population analysis, to a new set of charges, so that the physical observables, e.g.. dipole moments, are more accurate than those calculated from the original charges. These models are called AM I-CM IA and PM3-CM1P. All these schemes can serve to generate efficient and accurate MESPs from semiempirical wave functions. These MESPs are needed to study solvation effects in continuum solvation models. 

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