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The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.
Density functionals. --- Reactivity (Chemistry) --- Chemistry, Physical organic. --- Chemistry. --- Crystallography. --- Physical Chemistry. --- Theoretical and Computational Chemistry. --- Crystallography and Scattering Methods. --- Atomic, Molecular, Optical and Plasma Physics. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Atoms. --- Physics. --- Natural philosophy --- Philosophy, Natural --- Physical sciences --- Dynamics --- Chemistry, Physical and theoretical --- Matter --- Stereochemistry --- Leptology --- Mineralogy --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry --- Constitution
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Chemical thermodynamics --- fysicochemie --- General biochemistry --- Physical biochemistry --- Thermodynamics --- Chemical kinetics --- 536.7 --- 531.65 --- Chemistry, Physical and theoretical --- Dynamics --- Mechanics --- Physics --- Heat --- Heat-engines --- Quantum theory --- Biophysical chemistry --- Biochemistry --- Physical organic chemistry --- Chemical reaction, Kinetics of --- Chemical reaction, Rate of --- Chemical reaction, Velocity of --- Chemical reaction rate --- Chemical reaction velocity --- Kinetics, Chemical --- Rate of chemical reaction --- Reaction rate (Chemistry) --- Velocity of chemical reaction --- Chemical affinity --- Reactivity (Chemistry) --- Thermodynamics. Energetics --- Kinetic energy. Principle of kinetic forces --- 531.65 Kinetic energy. Principle of kinetic forces --- 536.7 Thermodynamics. Energetics --- Chemical kinetics.
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