59 citations · 130 across the 7 of their papers we have counts for
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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…
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…
Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals
Valery Weber, Safir Merchant, Purushottam D. Dixit +1
In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing co…