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85037504334
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The energy differences are assumed to be electrostatic in origin, hence the corresponding free energies are reduced by a factor of 1/2
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The energy differences are assumed to be electrostatic in origin, hence the corresponding free energies are reduced by a factor of 1/2.
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35
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85037494179
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note
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0 in Eq. (11) because it is at a dielectric interface and consequently, its electric field is damped by the dielectric.
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52
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85037496518
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note
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The RF surface charge density is an alternative representation of the polarization of the continuum dielectric media, hence, as soon as is found its interaction "substitutes" the dielectric constant. Hence, the dielectric constant disappears from the expression for the electric field due to CT charge density.
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54
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85037509564
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note
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The magnitude and location of the CT charge density is basically determined by the magnitude and location of the RF charge density, which in turn, is the largest on atoms with the largest partial charges. Thus, by placing CT charge density only on atoms with large partial atomic charges is a good zeroth order approximation and a straightforward thing to do for small ions. Alternatively, CT charge densities can be obtained variationally by minimizing the interaction energy between the CT with RF and solute charge densities [Eq. (17)].
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55
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0029248338
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59
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85037494180
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A recent comparison between ab initio (MP2) and semiempirical calculations showed that the amount of CT is slightly overestimated by PM3 semiempirical calculations, while AMI is in good accord (Ref. 13)
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A recent comparison between ab initio (MP2) and semiempirical calculations showed that the amount of CT is slightly overestimated by PM3 semiempirical calculations, while AMI is in good accord (Ref. 13).
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