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physics.chem-ph2012
Toward a universal water model: First principles simulations from the dimer to the liquid phase
Volodymyr Babin, Gregory R. Medders, Francesco Paesani
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liqu…
physics.chem-ph2012
A critical assessment of two-body and three-body interactions in water
Gregory R. Medders, Volodymyr Babin, Francesco Paesani
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to t…