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Calculation of electrostatic fields in ionic crystals by a Bertaut method

✍ Scribed by J.W. Weenk; H.A. Harwig


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
176 KB
Volume
16
Category
Article
ISSN
0038-1098

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Electrostatic energy calculations by a F
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Finite-difference Poisson-Boltzmann (FDPB) methods allow a fast and accurate calculations of the reaction field (charge-solvent) energies for molecular systems. Unfortunately, the energy in the FDPB calculations includes the self-energies and the finite-difference approximation to the Coulombic ener