Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation

Michael A. Collins; Junming Ho

doi:10.1021/acs.jpca.9b06041

Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation

Michael A. Collins^*, Junming Ho

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	8476-8484
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	123
Issue number	39
DOIs	https://doi.org/10.1021/acs.jpca.9b06041
Publication status	Published - 3 Oct 2019

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abstract = "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.",

author = "Collins, {Michael A.} and Junming Ho",

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AU - Ho, Junming

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N2 - 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.

AB - 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.

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U2 - 10.1021/acs.jpca.9b06041

DO - 10.1021/acs.jpca.9b06041

M3 - Article

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EP - 8484

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 39

ER -

Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation

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