405 citations · 1k across the 13 of their papers we have counts for
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Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
Ravishankar Sundararaman, Deniz Gunceler, T. A. Arias
Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and…
Range separated hybrid density functional study of organic dye sensitizers on anatase TiO nanowires
Hatice Unal, Deniz Gunceler, Oguz Gulseren +2
The adsorption of organic molecules coumarin and the donor--acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires have been investigated using screened C…
Universal iso-density polarizable continuum model for molecular solvents
Deniz Gunceler, T. A. Arias
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantitie…