Results 241 to 250 of about 590,847 (290)

Hardnesses from electrostatic potentials

The Journal of Chemical Physics, 1991
By generalization of a method due to Politzer et al. [J. Chem. Phys. 79, 3859 (1983)], it is demonstrated how the absolute hardness of an electronic system can be determined from the electrostatic potential, as a function of position of the system and its positive and negative ions.
Manoj K. Harbola, Robert G. Parr, Chengteh Lee   +2 more
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Nucleophilicity Index from Perturbed Electrostatic Potentials

The Journal of Physical Chemistry A, 2007
We introduce and test a nucleophilicity index as a new descriptor of chemical reactivity. The index is derived from a perturbation model for the interaction between the nucleophile and a positive test charge. The computational implementation of the model uses an isoelectronic process involving the minimum values of the electronic part of the perturbed ...
Cedillo, A., Contreras Ramos, Renato, Galván, M., Aizman, Arie, Andrés, Juan, Safont, Vincent S.   +5 more
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Atomic Partitioning of Molecular Electrostatic Potentials

The Journal of Physical Chemistry A, 2000
The theory of atoms in molecules (AIM) defines bounded atomic fragments in real space that generate transferable atomic properties. As part of a program that investigates the topological partitioning of electromagnetic properties based on the electron density, we have calculated the exact atomic electrostatic potential (AEP) of an AIM atom in a ...
Kosov, Daniil, Popelier, Paul Lode Albert   +1 more
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Calculation and display of electrostatic potentials

Journal of Molecular Graphics, 1991
A general methodology is developed for incorporating accurate electrostatic information from ab initio molecular orbital calculations into molecular mechanics calculations. Examples are given of the method applied to simple aromatic organic molecules.
J, Kendrick, M, Fox
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The electrostatic potential of the alpha helix (electrostatic potential/α-helix/secondary structure/helix dipole)

Biophysical Chemistry, 1980
The active sites of many enzymes are very close to the N-terminus of an alpha-helix. The helix dipole has been postulated to enhance the binding of anions and speed charge relays in catalysis. We present electrostatic potential maps of alpha-helices of various lengths using a point charge model.
R P, Sheridan, L C, Allen
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DEPPDB — DNA ELECTROSTATIC POTENTIAL PROPERTIES DATABASE: ELECTROSTATIC PROPERTIES OF GENOME DNA

Journal of Bioinformatics and Computational Biology, 2010
The electrostatic properties of genome DNA influence its interactions with different proteins, in particular, the regulation of transcription by RNA-polymerases. DEPPDB — DNA Electrostatic Potential Properties Database — was developed to hold and provide all available information on the electrostatic properties of genome DNA combined with its sequence
Alexander A, Osypov, Gleb G, Krutinin, Svetlana G, Kamzolova   +2 more
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Electrostatic potentials outside ionic crystals

Journal of the Chemical Society, Faraday Transactions 2, 1972
The electrostatic potential outside ionic crystals has been derived for the (110) planes of f.c.c. and b.c.c. lattices. By means of Fourier analysis, and applying the procedure of Lennard-Jones and Dent,1 general expressions for these electrostatic potentials and their derivatives were obtained as functions of coordinates x, y and z.
R. Gevirzman, Y. Kozirovski
openaire   +1 more source

Electrostatic Potential at Nuclei

2011
The chapter surveys mostly original work of the authors on the application of the electrostatic potential at nuclei (EPN) as a reactivity index in quantifying hydrogen bonding as well as different reactions of organic compounds. The EPN index was defined and introduced by E. B. Wilson (1962).
Sonia Ilieva, Boris Galabov
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Electrostatic potential from embedded clusters

Chemical Physics Letters, 1997
Abstract We have calculated the electrostatic potential above the (100) surface of MgO using different cluster models, embedded in a representation of the surrounding lattice that takes into account quantum mechanical interactions as well as the full Madelung potential of the lattice.
JoséLuis Pascual, Lars G.M. Pettersson
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Electrostatic Potential in Crystals

American Journal of Physics, 1957
The electronic potential distribution at the surface of a crystal is described. The periodic potential of the interior is modified at the surface by a redistribution of charge, which may be developed in terms of a number of related dipole double layers, space charge, and net surface charge.
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