Accelerating the Calculation of Solute–Solvent Interaction Energies through Systematic Molecular Fragmentation
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https://figshare.com/articles/dataset/Accelerating_the_Calculation_of_Solute_Solvent_Interaction_Energies_through_Systematic_Molecular_Fragmentation/9893927
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资源简介：
The
method of systematic molecular fragmentation by annihilation
(SMFA) is modified to apply to the interaction energy between a solute
and solvent, where the solute is a pair of reacting molecules. For
NH3 + CH3Cl as the solute, it is shown that
SMFA can estimate (to chemical accuracy) the average binding energy
of the solute in large water clusters containing up to 160 water molecules,
at an appropriate level of electronic structure theory. The SMFA calculation
can be carried out in a computation time that makes it feasible to
estimate the solvation contribution to free energies of activation
and reaction by ensemble averaging.
创建时间：
2019-09-11
