95 citations · 111 across the 4 of their papers we have counts for
4 papers
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…
On the representation of many-body interactions in water
Gregory R. Medders, Andreas W. Gotz, Miguel A. Morales +1
Recent work has shown that the many-body expansion of the interaction energy can effectively be used to develop analytical representations of global potential energy surfaces (PESs…
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…