Results 181 to 190 of about 223 (216)

Polarizable continuum model

WIREs Computational Molecular Science, 2012
AbstractThe polarizable continuum model (PCM) is a computational method originally formulated 30 years ago but still today it represents one of the most successful examples among continuum solvation models. Such a success is mainly because of the continuous improvements, both in terms of computational efficiency and generality, made by all the people ...
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Polarizable Ions in Polarizable Water:  A Molecular Dynamics Study

The Journal of Physical Chemistry B, 1997
The effect of the ionic polarizability on the solvation of positive and negative ions in water is investigated using molecular dynamic simulations. The NEMO many-body interaction potential for the water molecules is used, and a variety of values for the polarizability of the ions are considered.
M. A. Carignano, G. Karlström, P. Linse
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On Molecular Polarizability. 4. Evaluation of the Ionization Potential for Alkanes and Alkenes with Polarizability

Journal of Chemical Information and Computer Sciences, 2002
To express the influence of polarizability effect on ionization potential (Ip), the Geometric Mean Polarizability Effect Index (GMPEI) and Geometric Mean Polarizability Effect Index of pi Bond (GMPEIpi) were proposed for alkanes and alkenes, respectively.
Chenzhong Cao, Hua Yuan
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Magnetic polarizability of the nucleon

Physical Review D, 1996
We derive an expression for the magnetic polarizability of the nucleon, as related to sums of products of its electromagnetic transition moments involving the electric and magnetic dipoles and mean-square radii, as well as the electric quadrupole moment. Two sum rules emerge from the calculation. {copyright} {ital 1995 The American Physical Society.}
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Ab initio theory of the polarizability and polarizability derivatives in H2S

Chemical Physics, 1979
Abstract Ab initio finite-perturbation self-consistent-field (SCF) and configuration interaction (CI) calculations utilizing an extensive basis of cartesian gaussian orbitals are reported for the electric dipole polarizability tensor, α, and the polarizability derivative tensor, α′, of H2S.
Richard L. Martin, Ernest R. Davidson, David F. Eggers   +2 more
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Polarizability of stereoregular polymers

The Journal of Chemical Physics, 2015
The Genkin-Mednis approach to the longitudinal polarizability of infinite polymer chains is revisited. It is shown that the correction of a small error in the formula for the dipole oscillator strength brings that quantity to a manifestly antihermitian form and leads to greater consistency in the computation of related quantities.
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The Polarizability Circle

SSRN Electronic Journal, 2021
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Hyperon polarizabilities

Physical Review D, 1992
Bernard, V., Kaiser, N., Kambor, J., Meissner, U.G.   +3 more
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A Polarizable Three-Site Water Model with Intramolecular Polarizability

Collection of Czechoslovak Chemical Communications, 2008
The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scalar) atomic contributions. A three-site model of water reproducing the experimental tensor polarizability is developed and tested ...
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Polarizability of the Deuteron

Physical Review, 1953
Ramsey, N. F., Malenka, B. J., Kruse, U. E.   +2 more
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