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physics.chem-ph2024
The Joint Solvation Interaction
Ali Hassanali, Colin K. Egan
The solvent-induced interactions (SII) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect, and the joint solvation…
physics.chem-ph2024★ 7 cited
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee, Khatereh Azizi, Colin K. Egan +14
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has b…