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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 35(23), p. 19394-19401, 2021
DOI: 10.1039/d1cp02814f
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Generalized energy-based fragmentation approach for calculations of solvation energies of large systems
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Abstract
The self-consistent reaction field calculation of a large system can be simplified as the corresponding calculations of various subsystems embedded in background point charges and surface charges.