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Free energy, internal fields and ionic polarizibilities in BaTiO3

✍ Scribed by S. Triebwasser

Publisher
Elsevier Science
Year
1957
Tongue
English
Weight
1014 KB
Volume
3
Category
Article
ISSN
0022-3697

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## Abstract The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase