6533b7dcfe1ef96bd12732eb
RESEARCH PRODUCT
Computational Study of Association of Dihydroxybenzoic Acids in Solution: Testing the Molecular Self-Association Computational Methodology for Formation of Binary Systems
Agris BērziņšAija Trimdalesubject
Mechanics of MaterialsChemistryMechanical EngineeringAssociation (object-oriented programming)Self associationBinary numberGeneral Materials ScienceComputational biologydescription
Already validated methodology for self-association in solutions were used to evaluate if this method could also be used in other studies regarding association in solution. Three isomeric dihydroxybenzoic acids were used to calculate Gibbs free energies of association for homodimers, heterotetramers and associates with solvent molecules by using DFT calculations in multiple environments and having different conformations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-06-01 | Key Engineering Materials |