activity
20132023
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 5k across the 9 of their papers we have counts for

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Showing 2017Show all

2 papers · 1 filter

physics.chem-ph2017★ 75 cited

Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water

Mirza Galib, Timothy T. Duignan, Yannick Misteli +4

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of…

physics.chem-ph2017★ 82 cited

Real single ion solvation free energies with quantum mechanical simulation

Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter +1

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values fo…