7.7k citations · 9k across the 15 of their papers we have counts for
15 papers
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
Mouyi Weng, Nicéphore Bonnet, Oliviero Andreussi +1
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a…
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings
Jakob Filser, Edan Bainglass, Karsten Reuter +1
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surface…
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica Martinez, Xuecheng Shao +4
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…
Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings
Gabriel Medrano, Edan Bainglass, Oliviero Andreussi
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified envi…
Functional extrapolations to tame unbound anions in density-functional theory calculations
Francesco Nattino, Céline Dupont, Nicola Marzari +1
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by us…
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
Yu Katayama, Francesco Nattino, Livia Giordano +5
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for st…