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Nicola Marzari

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Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Relative Abundance of Z(2) Topological Order in Exfoliable Two-Dimensional Insulators

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

SIMPLE code: Optical properties with optimal basis functions

Unified theory of thermal transport in crystals and glasses

Enhanced Electron-Phonon Interaction in Multivalley Materials

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation