Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements

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

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

The interpretation of XPS spectra: Insights into materials properties

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

Organic Reactions in Ionic Liquids Studied by in Situ XPS

(2012) Inga Niedermaier et al.   CHEMPHYSCHEM

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

(2012) Sijie Luo et al.   Journal of Physical Chemistry Letters

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Alkane dimers interaction: A semi-local MGGA functional study

(2010) Lara Ferrighi et al.   CHEMICAL PHYSICS LETTERS

Microscopic Insights into Methane Activation and Related Processes on Pt/Ceria Model Catalysts

(2010) Yaroslava Lykhach et al.   CHEMPHYSCHEM

SO2 Adsorption on Pt(111) and Oxygen Precovered Pt(111): A Combined Infrared Reflection Absorption Spectroscopy and Density Functional Study

(2010) Markus Happel et al.   Journal of Physical Chemistry C