59 citations · 130 across the 7 of their papers we have counts for
4 papers · 1 filter
Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations
Valery Weber, Safir Merchant, D. Asthagiri
The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in dete…
Range of ion specific effects in the hydration of ions
Safir Merchant, D. Asthagiri
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination…
Ion-water clusters, bulk medium effects, and ion hydration
Safir Merchant, Purushottam D. Dixit, Kelsey R. Dean +1
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free…
Water coordination structures and the excess free energy of the liquid
Safir Merchant, Jindal K. Shah, D. Asthagiri
For a distinguished water molecule, the solute water, we assess the contribution of each coordination state to its excess chemical potential, using a molecular aufbau approach. In…