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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…
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…
Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter +1
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particula…