Potential, chemical applications

Since their discovery in 1895, X-rays have been one of the primary probes with which chemists and physicists have investigated the stractuie of matter. Although most well known for their use in crystallography, the earliest studies with X-rays emphasized spectroscopic measurements, hi the early years of this century X-ray spectroscopy, in particular tiie work of Moseley, played a key role in the discovery and characterization of new elements. Following Aese early successes however, the potential chemical applications of X-ray spectroscopy were largely unappreciated until the mid-seventies. "Die reasons for this can be traced both to the weak interactions of X-rays with matter and to the low intensities available horn conventional X-ray sources. These factors combine to limit conventional X-ray spectroscopy to relatively concentrated samples. 

J. S. Murray, P. Politzer, Electrostatic Potentials Chemical Applications. In Encyc. Comp. Chem. P. von Rague Schleyer, (Ed.), Wiley Chichester, 1998. 

The ionomers have other potential chemical applications as well. For example, upon reduction of the metal cations, metal particles could be formed with a size distribution controlled by the domain-morphology of the membrane. If the reducing... 

The broad scope of metalloborane structure types and the diversity of the few chemical studies that have been undertaken suggest that the future holds many surprises in terms of potential chemical applications. 

Murray JS, Politzta- P (1998) Electrostatic potentials chemical applications. In Schleyer PvR (ed) Encyclopedia of computational chemistry. Wiley, Chichester, UK... 

AMBER A Program for Simulation of Biological and Organic Molecules Atoms in Molecules Charge Flux Electronic Wavefunctions Analysis Electrostatic Potentials Chemical Applications Free Energy Changes in Solution Natural Bond Orbital Methods Natural Orbitals. 

The electrostatic potential V (r) (see Electrostatic Potentials Chemical Applications) has also been widely used in the interpretation of molecular properties. Although its importance as a tool i or analysis of electronic wavefunctions has... 

Atoms in Molecules Electrostatic Potentials Chemical Applications Localized MO SCF Methods Molecular Magnetic Properties Natural Bond Orbital Methods Natural Orbitals Population Analyses for Semiempirical Methods Shape Analysis. 

One of the simplest examples of electrostatic catalysis is the acceleration of the 1,5-hydride shift in cyclopentadiene by the influence of Li" " cations. The reaction proceeds via an asymmetric transition state that is 34 kJ mol more stable than the symmetric ground state. It could be shown that this extra stabilization (catalytic rate acceleration) is completely due to the effect of the electrostatically bound cation. Difference in cation complexation energies could be adequately illustrated by molecular electrostatic potential (MEP) maps for the ground and transition states (see Electrostatic Potentials Chemical Applications). The maps are symmetric and asymmetric for the ground and transition states, respectively, and indicate larger cation attraction for the latter. 

Catalyst Design Electrostatic Potentials Chemical Applications Transition State Theory Zeolites Applications of Computational Methods. 

Artificial Intelligence in Chemistry Chemical Engineering Expert Systems Chemometrics Multivariate View on Chemical Problems Electrostatic Potentials Chemical Applications Environmental Chemistry QSAR Experimental Data Evaluation and Quality Control Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry NMR Data Correlation with Chemical Structure Protein Modeling Protein Structure Prediction in ID, 2D, and 3D Quality Control, Data Analysis Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Spectroscopic Databases Structure Determination by Computer-based Spectrum Interpretation. 

Electrostatic Potentials Chemical Applications Parameterization of Semiempirical MO Method. 

Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Electrostatic Potentials Chemical Applications MNDO PM3 Semiempirical Methods Transition Metals SINDOl Parameterization and Application. 

Peter Politzer University of New Orleans, LA, USA Electrostatic Potentials Chemical Applications 2 912... 

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