The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
Matteo Gerosa, Francois Gygi, Marco Govoni, and Giulia Galli
Nature Materials 17, 1122 (2018).
Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials
Tyler J. Smart, Feng Wu, Marco Govoni, and Yuan Ping
Phys. Rev. Mat. 2, 124002 (2018).
Coupling First-Principles Calculations of Electron–Electron and Electron–Phonon Scattering, and Applications to Carbon-Based Nanostructures
Ryan L. McAvoy, Marco Govoni, and Giulia Galli
J. Chem. Theory Comput. 14, 6269 (2018).
Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
Hosung Seo, He Ma, Marco Govoni, and Giulia Galli
Phys. Rev. Mat. 1, 075002 (2017).
Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments
Tuan Anh Pham, Marco Govoni, Robert Seidel, Stephen E. Bradforth, Eric Schwegler, and Giulia Galli
Science Advances 3(6), e1603210 (2017).
Generalization of dielectric dependent hybrid functionals to finite systems
N. Brawand, M. Vörös, M. Govoni, and G. Galli
Phys. Rev. X 6, 041002 (2016).
Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids
P. Scherpelz, M. Govoni, I. Hamada, and G. Galli
J. Chem. Theory Comput. 12, 3523 (2016).
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
H. Seo, M. Govoni, and G. Galli
Sci. Rep. 6, 20803 (2016).
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
D. Opalka, T.A. Pham, G. Galli, and M. Sprik
J. Phys. Chem. B 11, 9651 (2015).