Computational Chemistry Materials

Bagus’ research involves determining the origin of surface and interface materials properties and processes in terms of fundamental physical and chemical mechanisms. The research is based on the analysis of accurate abinitio wave functions, which are used to relate observed properties to the chemical bonding that leads to these properties.

Core-level spectroscopies of actinides special issue of JESRP Bagus, Paul S.; Martin, Richard L.; Tobin, James G. Journal of Electron Spectroscopy and Related Phenomena, 194, 1 (2014)

Understanding surface core-level shifts using the Auger parameter: a study of Pd atoms adsorbed on ultrathin SiO2 films Kaden, WWilliam E.; Buechner, Christin; Lichtenstein, Leonid; Stuckenholz, Stefanie; Ringleb, Franziska; Heyde, Markus; Sterrer, Martin; Freund, Hans-Joachim; Giordano, Livia; Pacchioni, Gianfranco; Nelin, Connie J.; Bagus, Paul S. Physical Review B: Condensed Matter and Materials Physics, 89(11), 115436/1-115436/8 (2014)

Surface core-level binding energy shifts for MgO(100) Nelin, Connie J.; Uhl, Felix; Staemmler, Volker; Bagus, Paul S.; Fujimori, Yuichi; Sterrer, Martin; Kuhlenbeck, Helmut; Freund, Hans-Joachim Physical Chemistry Chemical Physics, 16(40), 21953-21956 (2014)