Ligand field effects on the multiplet structure of the U4f XPS of UO₂ILTON, Eugene S; BAGUS, Paul S.Surface science. 2008, Vol 602, Num 5, pp 1114-1121, issn 0039-6028, 8 p.Article

Many-body effects in the 4f x-ray photoelectron spectroscopy of the U⁵⁺ and U⁴⁺ free ionsILTON, Eugene S; BAGUS, Paul S.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 19, pp 195122.1-195122.7, issn 1098-0121Article

Dependence of surface properties on adsorbate-substrate distance : Work function changes and binding energy shifts for I/Pt(111)BAGUS, Paul S; WÖLL, Christof; WIECKOWSKI, Andrzej et al.Surface science. 2009, Vol 603, Num 2, pp 273-283, issn 0039-6028, 11 p.Article

The interpretation of XPS spectra: Insights into materials propertiesBAGUS, Paul S; ILTON, Eugene S; NELIN, Connie J et al.Surface science reports. 2013, Vol 68, Num 2, pp 273-304, issn 0167-5729, 32 p.Article

Metal-support interaction : A theoretical approachBLYHOLDER, G.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 11-17, issn 1381-1169Conference Paper

Beam induced reduction of U(VI) during X-ray photoelectron spectroscopy: The utility of the U4f satellite structure for identifying uranium oxidation states in mixed valence uranium oxidesILTON, Eugene S; BOILY, Jean-Francois; BAGUS, Paul S et al.Surface science. 2007, Vol 601, Num 4, pp 908-916, issn 0039-6028, 9 p.Article

Ligand-field effects for the 3p photoelectron spectra of Cr₂O₃BAGUS, Paul S; ILTON, Eugene S; RUSTAD, James R et al.Physical review B. Condensed matter and materials physics. 2004, Vol 69, Num 20, pp 205112.1-205112.6, issn 1098-0121Article

Ab initio periodic pseudopotential Hartree-Fock calculations of O₂ dissociation on perfect Si(100) surfaceMARKOVITS, A; MINOT, C.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 185-193, issn 1381-1169Conference Paper

Dissociative adsorption of H₂ on the Pd(111) surfaceDONG, W; KRESSE, G; HAFNER, J et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 69-76, issn 1381-1169Conference Paper

Fe and B substitution in ZSM-5 zeolites : A quantum-mechanical studyCHATTERJEE, A; CHANDRA, A. K.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 51-56, issn 1381-1169Conference Paper

Structure of a mononuclear rhenium catalyst supported on MgO : An ab initio studyMARQUEZ, A. M; FERNANDEZ SANZ, J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 195-200, issn 1381-1169Conference Paper

d-d spectra of transition metal oxides by effective crystal field methodTCHOUGREEFF, A. L.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 377-386, issn 1381-1169Conference Paper

Dynamical simulations of the oxygen adsorption on the Ag(110) surfacePAZZI, V. I; TANTARDINI, G. F.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 289-297, issn 1381-1169Conference Paper

Effect of the Madelung potential in the structure and bonding of metal-oxide systems : Cu on MgO(100)LOPEZ, N; ILLAS, F.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 177-183, issn 1381-1169Conference Paper

Combining ab initio techniques with analytical potential functions. A study of zeolite-adsorbate interactions for NH₃ on H-fauiasiteBRÄNDLE, M; SAUER, J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 19-33, issn 1381-1169Conference Paper

Comparative studies on the adsorption of small molecules at NaCl and MgO surfacesJUG, K; GEUDTNER, G.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 143-153, issn 1381-1169Conference Paper

Mechanisms of oscillation generation in anodic reactions catalyzed by Ag nanostructuresRAGOISHA, G. A.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 299-306, issn 1381-1169Conference Paper

Monte Carlo simulations of oscillationsJANSEN, A. P. J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 125-134, issn 1381-1169Conference Paper

Periodic ab initio study of the oxidizing sites in Ti-containing zeolitesZICOVICH-WILSON, C; DOVESI, R.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 449-458, issn 1381-1169Conference Paper

Two simple models for computer simulation of self-assembled monolayersGRUNZE, M; PERTSIN, A. J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 113-123, issn 1381-1169Conference Paper

Charge displacement analysis : A new general method to estimate atomic charges in molecules and clustersBAGUS, P. S; CLOTET, A; CURULLA, D et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 3-10, issn 1381-1169Conference Paper

Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerizationMOSLEY, D. H; DENIL, C; CHAMPAGNE, B et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 235-244, issn 1381-1169Conference Paper

Electric field effects in heterogeneous catalysisPACCHIONI, G; LOMAS, J. R; ILLAS, F et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 263-273, issn 1381-1169Conference Paper

Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulationsJOUSSE, F; LEHERTE, L; VERCAUTEREN, D. P et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 165-176, issn 1381-1169Conference Paper

In situ probing of the near-surface properties of heterogeneous catalysts under reaction conditions : An introduction to total electron-yield XASSCHROEDER, S. L. M; MOGGRIDGE, G. D; RAYMENT, T et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 357-365, issn 1381-1169Conference Paper