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20032020
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.9k across the 15 of their papers we have counts for

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Showing 2010 · physics.chem-phShow all

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physics.chem-ph2010★ 34 cited

Thermodynamics of water modeled using ab initio simulations

Valéry Weber, D. Asthagiri

We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is i…

physics.chem-ph2010★ 14 cited

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…