Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

(2015) Noèlia Pueyo Bellafont et al.   JOURNAL OF CHEMICAL PHYSICS

Validation of Koopmans' theorem for density functional theory binding energies

(2015) Noèlia Pueyo Bellafont et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies

(2014) Noèlia Pueyo Bellafont et al.   CARBON

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2films

(2014) William E. Kaden et al.   PHYSICAL REVIEW B

The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One

(2013) Daniel Reta Mañeru et al.   Journal of Chemical Theory and Computation

The interpretation of XPS spectra: Insights into materials properties

(2013) Paul S. Bagus et al.   SURFACE SCIENCE REPORTS

Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals

(2011) Connie J. Nelin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies

(2009) Oleg Gritsenko et al.   CANADIAN JOURNAL OF CHEMISTRY

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

(2009) Pablo Rivero et al.   PHYSICAL REVIEW B

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems

(2008) Pablo Rivero et al.   JOURNAL OF CHEMICAL PHYSICS