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physics.chem-ph2023
Non-Aqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations
Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simu…
physics.chem-ph2023★ 29 cited
Common Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics
Vojtech Kostal, Philip E. Mason, Hector Martinez-Seara +1
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We…