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1

The interpretation of XPS spectra: Insights into materials properties

Bagus, Paul S., Ilton, Eugene S., Nelin, Connie J.

Journal:

Surface Science Reports

Year:

2013

Language:

english

File:

PDF, 2.19 MB

english, 2013

2

Theoretical analysis of the O(1 s ) binding-energy shifts in alkaline-earth oxides: Chemical or electrostatic contributions

Pacchioni, Gianfranco, Bagus, Paul S.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 380 KB

english, 1994

3

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling

Paul S. Bagus, Hajo Freund, Helmut Kuhlenbeck, Eugene S. Ilton

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 189 KB

english, 2008

4

XPS determination of uranium oxidation states

Eugene S. Ilton, Paul S. Bagus

Journal:

Surface and Interface Analysis

Year:

2011

Language:

english

File:

PDF, 754 KB

english, 2011

5

Size dependence of surface cluster models: CO adsorbed on Cu(100)

Hermann, Klaus, Bagus, Paul S., Nelin, Constance J.

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 334 KB

english, 1987

6

Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides

Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

7

Core-level binding-energy shifts due to ionic adsorbates

Bagus, Paul S., Pacchioni, Gianfranco

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 636 KB

english, 1993

8

Bonding of CO to metal surfaces: A new interpretation

Bagus, Paul S., Nelin, Constance J., Bauschlicher, Charles W.

Journal:

Physical Review B

Year:

1983

Language:

english

File:

PDF, 862 KB

english, 1983

9

Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions

Pacchioni, Gianfranco, Sousa, Carmen, Illas, Francesc, Parmigiani, Fulvio, Bagus, Paul S.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 423 KB

english, 1993

10

Surface-bulk core-level binding-energy shifts for Al(100)

Bagus, Paul S., Pacchioni, Gianfranco

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 412 KB

english, 1993

11

Validation of Koopmans' theorem for density functional theory binding energies

Pueyo Bellafont, Noèlia, Illas, Francesc, Bagus, Paul S.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 574 KB

english, 2015

12

Multiplet splitting for the XPS of heavy elements: Dependence on oxidation state

Bagus, Paul S., Nelin, Connie J., Al-Salik, Yahya, Ilton, Eugene S., Idriss, Hicham

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 1.32 MB

english, 2015

13

Covalent bonding in heavy metal oxides

Bagus, Paul S., Nelin, Connie J., Hrovat, Dave A., Ilton, Eugene S.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 649 KB

english, 2017

14

Quantifying small changes in uranium oxidation states using XPS of a shallow core level

Ilton, Eugene S., Du, Yingge, Stubbs, Joanne E., Eng, Peter J., Chaka, Anne M., Bargar, John R., Nelin, Connie J., Bagus, Paul S.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.41 MB

english, 2017

15

Consequences of Realistic Embedding for the L 2,3 Edge XAS of  Fe 2 O 3

Bagus, Paul, Nelin, Connie J., Sassi, Michel, Ilton, Eugene S., Rosso, Kevin

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.12 MB

english, 2018

16

Extracting Chemical Information from XPS Spectra: A Perspective

Bagus, Paul S., Ilton, Eugene, Nelin, Connie J.

Journal:

Catalysis Letters

Year:

2018

Language:

english

File:

PDF, 1.32 MB

english, 2018

17

Adsorption von Cyclopropan und Cyclohexan auf Cu(111)-Oberflächen: eine experimentelle und theoretische Untersuchung zur Natur der CH-Metall-Wechselwirkung

Kari A. Fosser, Ralph G. Nuzzo, Paul S. Bagus, Christof Wöll

Journal:

Angewandte Chemie

Year:

2002

File:

PDF, 99 KB

2002

18

The Adsorption of Cyclopropane and Cyclohexane on Cu(111): An Experimental and Theoretical Investigation on the Nature of the CH−Metal Interaction

Kari A. Fosser, Ralph G. Nuzzo, Paul S. Bagus, Christof Wöll

Journal:

Angewandte Chemie International Edition

Year:

2002

Language:

english

File:

PDF, 82 KB

english, 2002

19

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

Dr. Connie J. Nelin, Prof. Dr. Paul S. Bagus, Dr. Matthew A. Brown, Dr. Martin Sterrer, Prof. Dr. Hans-Joachim Freund

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 683 KB

english, 2011

20

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

Dr. Connie J. Nelin, Prof. Dr. Paul S. Bagus, Dr. Matthew A. Brown, Dr. Martin Sterrer, Prof. Dr. Hans-Joachim Freund

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 666 KB

english, 2011

21

Effects of relativity and of the lanthanide contraction on the atoms from hafnium to bismuth

Paul S. Bagus, Yoon S. Lee, Kenneth S. Pitzer

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 310 KB

english, 1975

22

On the ordering of the ionization energies in N2: A MC SCF study of near-degeneracy effects

Paul S. Bagus, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 333 KB

english, 1981

23

Mixed basis set calculations for atomic hydrogen on beryllium(0001)

Charles W. Bauschlicher Jr., Paul S. Bagus

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 366 KB

english, 1982

24

Charging and hybridization in the finite cluster model

Charles W. Bauschlicher Jr., Paul S. Bagus, Constance J. Nelin

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 496 KB

english, 1983

25

On the nature of the low-lying states of TiO

Charles W. Bauschlicher Jr., Paul S. Bagus, Constance J. Nelin

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 549 KB

english, 1983

26

Chemical shifts of the core-level binding energies for the alkaline-earth oxides

Paul S. Bagus, G. Pacchioni, C. Sousa, T. Minerva, F. Parmigiani

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 535 KB

english, 1992

27

Final state effects for the core-level XPS spectra of NiO

Paul S. Bagus, Gianfranco Pacchioni, Fulvio Parmigiani

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 649 KB

english, 1993

28

Shifts in adsorbate vibrational frequencies due to internal electric fields

Paul S. Bagus, Francesc Illas

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 300 KB

english, 1994

29

Theoretical evidence for the existence of excitons in MgO

Carmen Sousa, Francesc Illas, Josep Manel. Ricart, Paul S. Bagus

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 313 KB

english, 1995

30

Charge transfer effects and photoemission in transition metal oxides

Paul S. Bagus, H.J. Freund, T. Minerva, G. Pacchioni, F. Parmigiani

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 517 KB

english, 1996

31

Electronic effects in the d-d spectrum of NiO

Empar Lorda, Francesc Illas, Paul S. Bagus

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 499 KB

english, 1996

32

Molecular orbital cluster model study of Cu(001)/Cl

Bernard C. Laskowski, Paul S. Bagus

Journal:

Surface Science Letters

Year:

1984

Language:

english

File:

PDF, 271 KB

english, 1984

33

Characterization of oxide surfaces by infrared spectroscopy of adsorbed carbon monoxide: a theoretical investigation of the frequency shift of CO on MgO and NiO

Gianfranco Pacchioni, Giuseppe Cogliandro, PaulS. Bagus

Journal:

Surface Science Letters

Year:

1991

Language:

english

File:

PDF, 53 KB

english, 1991

34

The contribution of metal sp electrons to the chemisorption of CO: theoretical studies of CO on Li, Na, and Cu

Paul S. Bagus, Gianfranco Pacchioni

Journal:

Surface Science Letters

Year:

1992

Language:

english

File:

PDF, 56 KB

english, 1992

35

Alkali adsorbates on metal surfaces: observable consequences of the ionic K/Cu(100) interaction

Gianfranco Pacchioni, PaulS. Bagus

Journal:

Surface Science Letters

Year:

1993

Language:

english

File:

PDF, 78 KB

english, 1993

36

Mechanisms responsible for the shifts of core-level binding energies between surface and bulk atoms of metals

Paul S. Bagus, C.R. Brundle, G. Pacchioni, F. Parmigiani

Journal:

Surface Science Reports

Year:

1993

Language:

english

File:

PDF, 1.64 MB

english, 1993

37

Chemisorption and the properties of metal clusters

Charles W. Bauschlicher Jr., Charles F. Bender, Henry F. Schaefer III, Paul S. Bagus

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 1012 KB

english, 1976

38

Promotion by alkali metals: a theoretical analysis of the vibrational shift of CO coadsorbed with K on Cu(100)

Gianfranco Pacchioni, Paul S. Bagus

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.24 MB

english, 1993

39

Core binding-energy shifts for free negative ions of oxygen: O0 to O2−

Paul S. Bagus, Charles W. Bauschlicher Jr.

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1980

Language:

english

File:

PDF, 564 KB

english, 1980

40

Core binding energies for clusters deposited on different insulating substrates: esca spectra and theoretical electronic structure studies

Fluvio Parmigiani, Eric Kay, Paul S. Bagus, Constance J. Nelin

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1985

Language:

english

File:

PDF, 759 KB

english, 1985

41

Analyses for the C-O stretch frequency shifts of CO chemisorbed on Cu(100) in the absence and presence of an electric field

Wolfgang Müller, Paul S. Bagus

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1986

Language:

english

File:

PDF, 466 KB

english, 1986

42

Electrostatic and chemical bonding contributions to the cation core level binding energy shifts in MgO, CaO, SrO, BaO. A cluster model study

Carmen Sousa, Tommaso Minerva, Gianfranco Pacchioni, Paul S. Bagus, Fulvio Parmigiani

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1993

Language:

english

File:

PDF, 1.31 MB

english, 1993

43

Atomic near-degeneracy for photoemission: Generality of 4f excitations

Paul S. Bagus, R. Broer, Eugene S. Ilton

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2008

Language:

english

File:

PDF, 134 KB

english, 2008

44

A new near degeneracy effect for photoemission in transition metals

Paul S. Bagus, R. Broer, Eugene S. Ilton

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 285 KB

english, 2004

45

Initial and final state contributions to binding-energy shifts due to lattice strain: Validation of Auger parameter analyses

Paul S. Bagus, Andrzej Wieckowski, Hajo Freund

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

46

Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar

Paul S. Bagus, Ria Broer, Fulvio Parmigiani

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 105 KB

english, 2006

47

A definitive analysis of the Rydberg and valence anti-bonding character of states in the O K-edge of H2O

Paul S. Bagus, Christof Wöll, Eugene S. Ilton

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 279 KB

english, 2006

48

Core-level binding energy shifts in Pt–Ru nanoparticles: A puzzle resolved

Adam Lewera, Wei Ping Zhou, Ralf Hunger, Wolfram Jaegermann, Andrzej Wieckowski, Scott Yockel, Paul S. Bagus

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 188 KB

english, 2007

49

Basis set requirements for interactions in ionic systems: LiCl

Benjamin Mintz, Angela K. Wilson, Paul S. Bagus

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 164 KB

english, 2009

50

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 oxides

Eugene S. Ilton, Jean-François Boily, Paul S. Bagus

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 970 KB

english, 2007

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