Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

(2013) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW LETTERS

Importance of the correct Fermi energy on the calculation of defect formation energies in semiconductors

(2012) D. West et al.   APPLIED PHYSICS LETTERS

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

(2012) R. Ramprasad et al.   PHYSICAL REVIEW LETTERS

A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane

(2011) Sebastian Arndt et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Statistical exchange and the total energy of a crystal

(2010) John C. Slater et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

(2009) Asbjörn M. Burow et al.   JOURNAL OF CHEMICAL PHYSICS