95 citations · 111 across the 4 of their papers we have counts for
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Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients
Nicole Bellonzi, Gregory Medders, Evgeny Epifanovsky +1
For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These ener…
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…
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…