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Showing 2017 · physics.chem-phShow all
2 papers · 2 filters
physics.chem-ph2017★ 46 cited
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
Kristian Berland, Yang Jiao, Jung-Hoon Lee +3
Two hybrid van der Waals density functionals (vdW-DFs) are constructed using 25%, Fock exchange with i) the consistent-exchange vdW-DF-cx functional and ii) with the vdW-DF2 functi…
physics.chem-ph2017★ 45 cited
Microscopic dynamics of charge separation at the aqueous electrochemical interface
John A. Kattirtzi, David T. Limmer, Adam P. Willard
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have…