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Showing 1 to 4 of 4 for “"SSIPs"”.
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Computational Studies of Protonated Cyclic Ethers and Benzylic Organolithium Compounds
… tetrakis-sovlated solvent separated ion pair (SSIPs) were modeled at B3LYP/6-31G*. Associative transition structures linking the tris-solvated CIPs and tetrakis-solvated SIPs were also located. In vacuum, B3LYP/6-31G* ΔHIPS values are 6-8 kcal/mol less exothermic than the …
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The SSIP approach to solvation
… used to describe the interaction properties of SSIPs, and a curated database of this information was created. An overhaul of the software infrastructure, to allow greater exploitation of automation in the workflow, was undertaken. Canonicalisation of data formats for information produced during …
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A SSIMPLE Approach to Surfactant Self-Assembly using DPD Simulations
… species. Through a footprint algorithm, the SSIPs description of each bead was obtained from the molecule electrostatic potential surface. This set of points, used in combination with the SSIMPLE (surface site interaction model for the properties of liquids at equilibrium) algorithm provided …
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Remodelling Surface Site Interaction Points
… Molecular Electrostatic Potential (MEP). SSIPs have been used to provide predictions of partition coefficients, solvent effects on association constants for formation of intermolecular complexes, and the probability of cocrystal formation. In this thesis, secondary electrostatic …