405 citations · 1k across the 13 of their papers we have counts for
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Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
Structure of the photo-catalytically active surface of SrTiO3
Manuel Plaza, Xin Huang, J. Y. Peter Ko +10
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet…
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…
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…
Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
Megan E. Holtz, Yingchao Yu, Deniz Gunceler +6
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature…
A study of the density functional methods on the photoabsorption of Bodipy dyes
Hatice Unal, Deniz Gunceler, Ersen Mete
Tunability of the photoabsorption and directional charge injection characteristics of Bodipy-based dye molecules with different carbonyl groups make them promising candidates for p…