Hydration of Cyclohexylamines: CPCM Calculation of Hydration Gibbs Energy of the Conformers
Author:
Affiliation:
1. Department of Chemistry, University of Coimbra, 3004-535, Coimbra, Portugal
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp070243e
Reference38 articles.
1. OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem
2. Thermodynamic Decomposition of Hydration Free Energies by Computer Simulation: Application to Amines, Oxides, and Sulfides
3. Amine Hydration: A United-Atom Force-Field Solution
4. Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules
5. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
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