P. Bagus

发表

Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces

Francesc Illas, Paul S. Bagus, F. Illas, 1992 .

The interpretation of XPS spectra: Insights into materials properties

E. Ilton, P. Bagus, C. Nelin, 2013 .

H-H bond activation in transition metal complexes: An MO-LCAO study of the ligands effect

G. Pacchioni, P. Bagus, 1991 .

Transition metal oxides: CrO, MoO, NiO, PdO, AgO

P. Bagus, C. Nelin, C. W. Bauschlicher, 1985 .

On the low-lying states of CuO

P. Bagus, C. Nelin, C. W. Bauschlicher, 1983 .

Covalent bonding in heavy metal oxides.

E. Ilton, P. Bagus, D. Hrovat, 2017, The Journal of chemical physics.

Vibrational and electronic properties of cyanide adsorbed on metal electrodes

M. R. Philpott, H. Seki, P. Bagus, 1987 .

Reactions of hydroxyl radicals on titania, silica, alumina, and gold surfaces

S. Pak, J. Lunsford, P. Bagus, 2000 .

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

E. Ilton, P. Bagus, J. Boily, 2007 .

The nature of the bonding in XCO for X=Fe, Ni, and Cu

B. Roos, C. Bauschlicher, P. Bagus, 1986 .

Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry

F. Illas, P. Bagus, 2020, Catalysis Letters.

Cluster Models for Surface and Bulk Phenomena

G. Pacchioni, F. Parmigiani, P. Bagus, 1992 .

Consequences of realistic embedding for the L2,3 edge XAS of α-Fe2O3.

E. Ilton, K. Rosso, P. Bagus, 2018, Physical chemistry chemical physics : PCCP.

The role of the 5f valence orbitals of early actinides in chemical bonding

Y. Joly, P. Bagus, M. Denecke, 2017, Nature Communications.

Anomalous dispersion and band gap reduction in UO 2+ x and its possible coupling to the coherent polaronic quantum state

D. Nordlund, S. Conradson, F. J. Espinosa-Faller, 2016 .

XPS and reactivity study of bimetallic nanoparticles containing Ru and Pt supported on a gold disk

A. Wiȩckowski, R. Haasch, P. Bagus, 2006 .

Ab initio cluster study of the interaction of fluorine and chlorine with the Si(111) surface

P. Bagus, M. Seel, 1983 .

Multiple excitations and charge transfer in the ESCA N1s (NO2) spectrum of paranitroaniline. A theoretical and experimental study

H. Ågren, B. Roos, P. Bagus, 1982 .

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

Paul S. Bagus, P. Bagus, 1965 .

Differential many-body effects for initial and core ionic states: impact on XPS spectra

F. Illas, P. Bagus, C. Sousa, 2019, Theoretical Chemistry Accounts.

Relationships between complex core level spectra and materials properties

H. Freund, E. Ilton, P. Bagus, 2010 .

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

F. Parmigiani, R. Broer, P. Bagus, 2006 .

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

H. Freund, A. Wiȩckowski, P. Bagus, 2006 .

Cluster core-level binding-energy shifts: the role of lattice strain.

H. Freund, P. Bagus, B. Richter, 2004, Physical review letters.

Novel mechanisms for core level shifts in organic compounds

F. Illas, J. Casanovas, J. M. Jiménez-Mateos, 1997 .

Ultraviolet oscillator strengths for carbon, nitrogen and oxygen ions

P. Bagus, J. Mallow, 1976 .

Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion

H. Schaefer, P. Bagus, 1972 .

Hartree‐Fock Wavefunctions of Nominal Accuracy for He through Rb+ Calculated by the Expansion Method

P. Bagus, T. Gilbert, C. Roothaan, 1972 .

Direct Near-Hartree-Fok Calculations on the 1 s Hole States of NO+

H. Schaefer, P. Bagus, 1971 .

Appearance potential spectroscopy and magnetism in 3d-metals

G. Ertl, P. Bagus, K. Wandelt, 1977 .

Electron correlation and the reality of xenon difluoride

H. Schaefer, P. Bagus, Bowen Liu, 1975 .

On the nature of the bonding of lone pair ligands to a transition metal

Klaus Hermann, Paul S. Bagus, P. Bagus, 1984 .

On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters

G. Pacchioni, P. Bagus, 2008 .

Surface Chemical Bond

F. Illas, P. Bagus, 2002 .

Electronic effects in the d-d spectrum of NiO

F. Illas, P. Bagus, Empar Lorda, 1996 .

Cluster model description of the chemisorption bond: effect of the cluster model electronic state

F. Illas, P. Bagus, J. Ricart, 1994 .

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

G. Pacchioni, F. Parmigiani, P. Bagus, 1993 .

The nature of the chemical bond in simple oxides: A theoretical journey from the ionic model to the ab initio configuration interaction approach

F. Illas, P. Bagus, J. Rubio, 1993 .

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

G. Pacchioni, F. Parmigiani, P. Bagus, 1993 .

Quantum Chemistry of Chemisorption at Metal and Oxide Surfaces: A Cluster Model Approach

G. Pacchioni, P. Bagus, 1993 .

Adsorption and Reaction of CO and CO2 at the Surface and Defect Sites of MgO and NiO

G. Pacchioni, P. Bagus, 1993 .

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

G. Pacchioni, P. Bagus, 1993 .

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

G. Pacchioni, P. Bagus, 1992 .

Ionic Bonding of Adsorbates on Surfaces: Theoretical Characterization and Observable Consequences

G. Pacchioni, P. Bagus, 1992 .

Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface

G. Pacchioni, P. Bagus, Giuseppe Cogliandro, 1992 .

Theory of surface clusters in external fields: Influence of multipole embedding on local adsorbate binding

G. Pacchioni, P. Bagus, K. Hermann, 1992 .

Ionicity of K chemisorbed on a Cu surface

G. Pacchioni, P. Bagus, 1992 .

Electric field effects on the surface-adsorbate interaction : cluster model studies

G. Pacchioni, P. Bagus, 1991 .

Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface

F. Illas, G. Pacchioni, M. R. Philpott, 1991 .

Cluster calculations of CO chemisorbed on the bridge site of Pd(100)

G. Pacchioni, P. Bagus, 1990 .

Theoretical analysis of the vibrational shifts of CO chemisorbed on Pd(100)

G. Pacchioni, P. Bagus, 1990 .

Covalent and ionic contributions to the bonding of atomic and molecular adsorbates on metal surfaces: A cluster model approach

G. Pacchioni, M. R. Philpott, P. Bagus, 1990 .

Size dependence of chemisorptive properties based on surface cluster models: CO/Cu(100) and CO/Al(100)

P. Bagus, K. Hermann, 1988 .

The Molecular Orbital Cluster Model Approach to Electronic Structure

P. Bagus, 1988 .

The nature of the bonding of CN to metals and organic molecules

M. R. Philpott, P. Bagus, C. Nelin, 1987 .

Local models for the interaction of adsorbates with surfaces

P. Bagus, K. Hermann, 1987 .

The origin of the shift in the CO vibration of chemisorbed CO: Cluster model studies for CO / Cu(100)

P. Bagus, W. Müller, 1985 .

Reply to the comment on ‘‘A proposal for the proper use of pseudopotentials...’’ by Igel‐Mann and Stoll

P. Bagus, C. Nelin, C. W. Bauschlicher, 1985 .

Chemical bonding effects in the inverse photoemission spectra of chemisorbed CO

P. Avouris, K. Prince, P. Bagus, 1985 .

Origin of lone pair binding energy shifts in photoemission from adsorbed molecules: CSOV analysis for the Cu5CO cluster

P. Bagus, K. Hermann, 1985 .

Binding and energy-level shifts of carbon monoxide adsorbed on nickel: Model studies

P. Bagus, K. Hermann, 1977 .

The stability of RbH2O and RbHF: A Hartree–Fock study

J. Q. Broughton, P. Bagus, J. Broughton, 1982 .

Bonding of CO to metal surfaces: A new interpretation

P. Bagus, C. Nelin, C. W. Bauschlicher, 1983 .

Simple model for thin ferromagnetic films exchange coupled to an antiferromagnetic substrate

D. Mauri, E. Kay, P. Bagus, 1987 .

Interpretation of the photoemission spectrum of chemisorbed carbon monoxide on Ni (100)

I. P. Batra, P. Bagus, 1975 .

Chemical Bonding Effects in the Oxygen Kα X-Ray Emission Bands of Silica

W. J. Stevens, M. Yoshimine, P. Bagus, 1973 .

The threshold region of the methane carbon K-absorption spectrum

M. Krauss, P. Bagus, R. Lavilla, 1973 .

Force constants for the symmetric stretch motions of acetylene: Accurate ab initio calculations

P. Bagus, U. Wahlgren, J. Pacansky, 1977 .

XPS determination of uranium oxidation states

E. Ilton, P. Bagus, 2011 .

The contribution of lattice strain to core-level binding energy shifts in metal nanoparticles: Generality and origin of the shifts

H. Freund, A. Wiȩckowski, P. Bagus, 2012 .

Size effects in electronic and catalytic properties of unsupported palladium nanoparticles in electrooxidation of formic acid.

R. Masel, A. Wiȩckowski, P. Bagus, 2006, The journal of physical chemistry. B.

First-Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides.

K. Rosso, E. Arenholz, P. Bagus, 2017, The journal of physical chemistry. A.

Theoretical analysis of the U L3-edge NEXAFS in U oxides

E. Ilton, P. Bagus, C. Nelin, 2014 .

The potential surface of NCNO

P. Bagus, Cecilia Björkman, 1982 .

AB Initio Computation of Molecular Structures Through Configuration Interaction

A. D. McLean, M. Yoshimine, P. Bagus, 1973 .

A hybrid method for improving MCSCF convergence

D. Yarkony, C. Bauschlicher, P. Bagus, 1981 .

SCF ab‐initio ground state energy surfaces for CO2 and CO2−

P. Bagus, U. Wahlgren, J. Pacansky, 1975 .

Core Level Spectroscopies for Magnetic Phenomena

G. Pacchioni, F. Parmigiani, P. Bagus, 1995 .

Evaluation of the Orbit-Dependent Hyperfine Constants of the 2 p -Series Atoms from Multiconfiguration Hartree-Fock Wave Functions

P. Bagus, J. Bauche, 1973 .

Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples

F. Illas, P. Bagus, C. Sousa, 2019, Chemical Physics Letters.

Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations

M. Fernández-García, F. Illas, J. Conesa, 1994 .

Importance of interatomic hole screening in core-level spectroscopy of transition metal oxides: Mn 3s hole states in MnO

A. H. Vries, R. Broer, P. Bagus, 2002 .

Saturated hydrocarbons on a Cu surface: a new type of chemical interaction?

C. Wöll, P. Bagus, K. Weiss, 2000 .

Adsorption of molecular nitrogen on nickel. II. Comparison of photoemission forN2/Ni(100) to CO/Ni(100) and to theory

P. Bagus, D. Menzel, C. Brundle, 1981 .

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

E. Ilton, A. Chaka, Yingge Du, 2017, Physical chemistry chemical physics : PCCP.

ΔSCF calculations of free atom—ion shifts

J. Q. Broughton, P. Bagus, J. Broughton, 1980 .

A proper Anderson Hamiltonian treatment of the 3s photoelectron spectra of MnO, FeO, CoO and NiO

F. Parmigiani, L. Sangaletti, L. Depero, 1995 .

Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3.

K. Rosso, P. Bagus, C. Nelin, 2021, The Journal of chemical physics.

Surface core level BE shifts for CaO(100): insights into physical origins.

S. Levchenko, H. Freund, P. Bagus, 2019, Physical chemistry chemical physics : PCCP.

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

E. Ilton, P. Bagus, C. Nelin, 2013, The Journal of chemical physics.

Ab initio force constants for the HCN molecule: SCF and CI results

P. Bagus, U. Wahlgren, J. Pacansky, 1975 .

Electron momentum spectroscopy of the valence orbitals of CO: Quantitative comparisons using wavefunctions up to the Hartree-Fock limit

C. L. French, C. E. Brion, E. Davidson, 1988 .

(e, 2e) spectroscopy of the CO molecule

P. Teubner, P. Bagus, K. Lassey, 1977 .

SCF ab-initio ground state potential energy surfaces for HCN and HCN−

N. Dalal, P. Bagus, J. Pacansky, 1978 .

Lowest 5Σ+ state of FeO: An ab initio investigation

P. Bagus, H. Preston, 1973 .

Accurate ab initio calculation of the BeH molecule. I. The X 2Σ+ and A 2Π states

P. Bagus, G. Verhaegen, P. Goethals, 1973 .

Studies of the CuO bond in cupric oxide by X-ray photoelectron spectroscopy and ab initio electronic structure models

F. Illas, G. Pacchioni, F. Parmigiani, 1992 .

Adsorption of CO and NO on NiO and CoO: a comparison

H. Freund, P. Bagus, D. Cappus, 1996 .

X-ray absorption in polymers☆

H. Morawitz, D. Sayers, P. Grant, 1980 .

Singlet–triplet splittings as obtained from the Xα-scattered wave method: A theoretical analysis

B. I. Bennett, P. Bagus, 1975 .

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

E. Kay, P. Bagus, C. Nelin, 1985 .

Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions

H. Schaefer, P. Bagus, Bowen Liu, 1970 .

X-ray photoelectron spectra for single-crystal T i 2 O 3 : Experiment and theory

M. Engelhard, L. Piper, N. Quackenbush, 2017 .

Ni 3s-hole states in NiO by non-orthogonal configuration interaction

A. H. Vries, R. Broer, P. Bagus, 2006 .

A new near degeneracy effect for photoemission in transition metals

E. Ilton, R. Broer, P. Bagus, 2004 .

XPS binding energy shifts as a function of bond distances: a case study of CO

F. Illas, P. Bagus, C. Sousa, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Calculated Potential-Energy Curves for CH +

A. D. McLean, M. Yoshimine, P. Bagus, 1972 .

Unfilled Levels and Excited States of Adsorbates on Metal Surfaces

P. Avouris, P. Bagus, C. Nelin, 1986 .

Ab initio cluster study of the chemisorption of oxygen on an aluminium (111) surface

I. P. Batra, R. Broer, P. Bagus, 1985 .

Carbazole and trinitrofluorenone: an ab initio investigation of ionization potentials, electron affinities and excited states

E. Clementi, I. P. Batra, P. Bagus, 1973 .

Main and Satellite Features in the Ni 2p XPS of NiO.

E. Ilton, K. Rosso, P. Bagus, 2022, Inorganic chemistry.

Atomic many-body effects for the p-shell photoelectron spectra of transition metals.

W. D. de Jong, F. Parmigiani, L. Sangaletti, 2000, Physical review letters.

Oscillator strengths for the resonance transitions in alkaline earth atoms

P. Bagus, Y. K. Kim, 1972 .

Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case

A. D. McLean, G. Schwenzer, H. Schaefer, 1973 .

Analysis of the broadening of X-ray photoelectron spectroscopy peaks for ionic crystals.

H. Freund, P. Bagus, M. Brown, 2011, Angewandte Chemie.

ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions

A. D. McLean, M. Yoshimine, P. Bagus, 1990 .

6p valence relativistic effects in 5d photoemission spectrum of Pb atom and bonding properties of Pb-dimer using Dirac–Hartree–Fock formalism including many-body effects

P. Bagus, S. Suzer, 2022, Journal of Vacuum Science & Technology A.

Surface core-level binding energy shifts for MgO(100).

H. Freund, Felix Uhl, P. Bagus, 2014, Physical chemistry chemical physics : PCCP.

Effects of covalency on the p-shell photoemission of transition metals: MnO

E. Ilton, P. Bagus, 2006 .

Self-consistent-field studies of core-level shifts in ionic crystals: LiF

J. Q. Broughton, P. Bagus, J. Broughton, 1984 .

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

G. Pacchioni, F. Parmigiani, P. Bagus, 1992 .

The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi).

E. Ilton, P. Bagus, C. Nelin, 2017, The Journal of chemical physics.

Linear dichroism in X-ray absorption spectroscopy of strongly chemisorbed planar molecules: role of adsorption induced rehybridisations

M. Grunze, A. Schertel, C. Wöll, 1995 .

Multiconfiguration Hartree-Fock Calculations. II. Calculation of the Lowest 3 P, 1 D, and 1 S States of the Carbon Atom

P. Bagus, C. Moser, N. Bessis, 1969 .

Ferromagnetic interactions in organic solids: An overview of theory and experiment (invited)

S. Parkin, P. Bagus, P. Batail, 1988 .

Origin of satellite structure in the valence x-ray photoelectron spectrum of CO: A theoretical study

P. Bagus, E. Viinikka, 1977 .

Oxidation and crystal field effects in uranium

T. Tyliszczak, D. Sokaras, D. Nordlund, 2015 .

On the nature of the low-lying states of TiO

C. Bauschlicher, P. Bagus, C. Nelin, 1983 .

X-Ray Photoelectron Spectroscopy of CuO and NiO Single Crystals

G. Pacchioni, F. Parmigiani, P. Bagus, 1992 .

Topics in surface chemistry

E. Kay, P. Bagus, 1978 .

Cluster-model study of the interaction of halogen atoms with Ag clusters

G. Pacchioni, M. R. Philpott, P. Bagus, 1989 .

Correlation and multiplet hole theory of core‐electron energy splittings in transition‐metal ions

A. Freeman, P. Bagus, F. Sasaki, 2009 .

CI calculations on metallic and molecular hydrogen rings

J. Ladik, P. Bagus, M. Seel, 1982 .

Multi-configuration Hartree-Fock calculations III. Calculations of the 3P, 1D and 1S states arising from the 1s22s22p2 configuration for Z = 7·0 to Z = 30·0

P. Bagus, C. Moser, 1969 .

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

H. Freund, E. Ilton, P. Bagus, 2008 .

Chemisorption and the properties of metal clusters

C. Bender, H. Schaefer, P. Bagus, 1976 .

Metal-phosphine bonding revisited. .sigma.-Basicity, .pi.-acidity, and the role of phosphorus d orbitals in zerovalent metal-phospine complexes

G. Pacchioni, P. Bagus, 1992 .

Enhancement of the dynamical dipole moment in adsorbed molecules: Theoretical studies for CO/Cu(100)

P. Bagus, C. W. Bauschlicher, K. Hermann, 1984 .

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

G. Pacchioni, P. Bagus, 1993 .

Probable nonexistence of xenon monofluoride as a chemically bound species in the gas phase

H. Schaefer, P. Bagus, Bowen Liu, 1973 .

On the potential energy surface for collinear OH+2 (4Σ−)

F. Illas, P. Bagus, Miguel A González, 1991 .

Orientational effects in molecule–surface interactions: bonding directionality versus steric repulsion

C. Wöll, P. Bagus, 1998 .

Covalent interactions in oxides

P. Bagus, C. Nelin, 2014 .

Theory for the XPS of Actinides

E. Ilton, P. Bagus, 2013, Topics in Catalysis.

Closure of the Mott gap and formation of a superthermal metal in the Fröhlich-type nonequilibrium polaron Bose-Einstein condensate in U O 2 + x

D. Nordlund, J. Rehr, S. Conradson, 2017 .

The convergence of the cluster model for the study of chemisorption: Be36H

Charles W. Bauschlicher, Henry F. Schaefer, Paul S. Bagus, 1983 .

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, Paul S. Bagus, G. Pacchioni, 1991 .

3d-Valence orbital structure of Zn-phthalocyanine; results from photoemission experiments and cluster calculations

E. Koch, P. Bagus, K. Hermann, 1981 .

Electronic structure studies of six-atom gold clusters

P. Bagus, C. C. Chusuei, M. Omary, 2001 .

Spectroscopic Evidence for Ag(III) in Highly Oxidized Silver Films by X-ray Photoelectron Spectroscopy

P. Bagus, S. Chambers, T. Kaspar, 2010 .

Electronic structure of mercury oligomers and exciplexes: models for long-range/multicenter bonding in phosphorescent transition-metal compounds.

P. Bagus, P. Sinha, M. Omary, 2005, The journal of physical chemistry. A.

A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption

Charles W. Bauschlicher, Constance J. Nelin, Paul S. Bagus, 1984 .

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3

Paul S. Bagus, K. Hermann, P. Bagus, 1984 .

Bonding and backbonding in NiCO: A MCSCF study

B. Roos, P. Bagus, 1981 .

Electronic structure of transition-metal hydrides: NiH and PdH

P. Bagus, Cecilia Björkman, 1981 .

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

E. Ilton, C. Wöll, P. Bagus, 2006 .

Identification of transitions into Rydberg states in the X-ray absorption spectra of condensed long-chain alkanes

A. Schertel, C. Wöll, W. Braun, 1996 .

Bond Ionicity in Halogen Silver Interaction

Gianfranco Pacchioni, Michael R. Philpott, Paul S. Bagus, 1988 .

In situ vibrational spectroscopy of specifically adsorbed azide on silver electrodes

M. Samant, M. R. Philpott, R. Viswanathan, 1988 .

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

P. Bagus, W. Müller, 1986 .

The metal-carbonyl bond in Ni(CO) 4 and Fe(CO) 5 : A clear-cut analysis

Paul S. Bagus, P. Bagus, C. W. Bauschlicher, 1984 .

Many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions

E. Ilton, P. Bagus, 2005 .

Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene

H. Schaefer, C. Bauschlicher, P. Bagus, 1977 .

Cluster and band structure ab initio calculations on the adsorption of CO on acid sites of the TiO2(110) surface

G. Pacchioni, A. Ferrari, P. Bagus, 1996 .

NiNO - A model for NO on a metal surface

P. Bagus, C. W. Bauschlicher, 1984 .

Bonding and photoemission of chemisorbed molecules: Molecular orbital cluster model theory

P. Bagus, K. Hermann, M. Steel, 1981 .

Satellite structure of the core level spectrum of CO adsorbed on nickel surfaces: Model studies

P. Bagus, K. Hermann, 1979 .

Analysis of energy level shifts in the photoemission spectra of adsorbed molecules: CO on Ni

P. Bagus, K. Hermann, 1976 .

Adsorption of molecular nitrogen on nickel. I. Cluster-model theoretical studies

P. Bagus, D. Menzel, C. Brundle, 1981 .

Hyperfine Interactions in the 5d Transition Series

A. Freeman, P. Bagus, J. Mallow, 1970 .

A new analysis of image charge theory

F. Illas, P. Bagus, M. García-Hernández, 1998 .

Analysis of the Fe 2p XPS for hematite α Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings.

E. Ilton, K. Rosso, P. Bagus, 2020, The Journal of chemical physics.

Multiplet splitting of core-electron binding energies in transition-metal ions

D. A. Shirley, A. Freeman, C. Fadley, 1969 .

Analytic-Expansion Unrestricted Hartree-Fock Wave Function for the 5 D State of Fe

P. Bagus, B. Liu, 1966 .

All electron versus pseudopotentials in ab initio chemisorption cluster model calculations

F. Illas, P. Bagus, 1991 .

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

K. Pitzer, Yoon Sup Lee, P. Bagus, 1975 .

The Electronic Structure of Clusters

P. Bagus, 1988 .

Theoretical evidence for the existence of excitons in MgO

F. Illas, P. Bagus, J. Ricart, 1995 .

Excited states of MgO: A cluster model study

F. Illas, P. Bagus, C. Sousa, 1994 .

Ab initio SCF and limited CI calculations on the d-d transitions in NiO

P. Bagus, U. Wahlgren, 1977 .

Prediction of New Multiplet Structure in Photoemission Experiments

A. Freeman, P. Bagus, F. Sasaki, 1973 .

Theoretical Calculation of Vibrations of Adsorbed Species

I. P. Batra, R. Broer, P. Bagus, 1983 .

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

E. Ilton, H. Idriss, P. Bagus, 2016 .

Extracting Chemical Information from XPS Spectra: A Perspective

E. Ilton, P. Bagus, C. Nelin, 2018, Catalysis Letters.

Exchangelike effects for closed-shell adsorbates: interface dipole and work function.

C. Wöll, P. Bagus, V. Staemmler, 2002, Physical review letters.

Chemisorption of CO on defect sites of MgO

G. Pacchioni, P. Bagus, T. Minerva, 1992 .

Self‐consistent field molecular orbital wavefunctions for the ground and excited states of the PMDA molecule

J. P. Worth, P. Bagus, C. Keijzers, 1978 .

Binding energy of ruthenium submonolayers deposited on a Pt(111) electrode

A. Wiȩckowski, R. Haasch, P. Bagus, 2004 .

Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O + 2

Björn O. Roos, Hans Ågren, Paul S. Bagus, 1981 .

Application of XPS to study electrocatalysts for fuel cells

A. Wiȩckowski, Hadi Tavassol, C. Corcoran, 2010 .

AB INITIO CALCULATIONS FOR THE ELECTRONIC STRUCTURE OF CARBAZOLE AND 2,4,7-TRINITROFLUORENONE

E. Clementi, I. P. Batra, H. Seki, 1974 .

Anomalous multiplet-splitting intensity ratios in K -level x-ray photoemission spectra of NO and O 2

D. A. Shirley, M. Schrenk, P. Bagus, 1974 .

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

Björn O. Roos, Paul S. Bagus, B. Roos, 1981 .

Proof of the ionic character of the interaction of K with Si(100): A cluster model study

I. P. Batra, P. Bagus, 1988 .

Electronic structure of reduced CeO2(111) surfaces interacting with hydrogen as revealed through electron energy loss spectroscopy in comparison with theoretical investigations

J. Paier, H. Freund, P. Bagus, 2021 .

Theoretical analysis of the Auger spectra of CH 4

I. Ortenburger, P. Bagus, 1975 .

Localized model for hydrogen chemisorption on the silicon (111) surface

P. Bagus, K. Hermann, 1979 .

Nature of bonding between alkali metals and silicon surface

I. P. Batra, P. Bagus, 1988 .

Dependence of surface properties on adsorbate-substrate distance : Work function changes and binding energy shifts for I/Pt(111)

A. Wiȩckowski, P. Bagus, C. Woll, 2009 .

Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding

Fulvio Parmigiani, Francesc Illas, Gianfranco Pacchioni, 1999 .

Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface

G. Pacchioni, P. Bagus, 1995 .

Vacuum level alignment at organic/metal junctions: “Cushion” effect and the interface dipole

Paul S. Bagus, Gregor Witte, Christof Wöll, 2005 .

The interaction of C6H6 and C6H12 with noble metal surfaces: electronic level alignment and the origin of the interface dipole.

C. Wöll, P. Bagus, K. Hermann, 2005, The Journal of chemical physics.

Width of the d -Level Final-State Structure Observed in the Photoemission Spectra of Fe x O

P. Bagus, K. Wandelt, T. Chuang, 1977 .

A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra.

T. Duguet, P. Bagus, C. Lacaze-Dufaure, 2016, The Journal of chemical physics.

X‐ray photoelectron spectroscopy of oxygen adsorbates on Al(111): Theory experiment

F. Illas, F. Parmigiani, P. Bagus, 1991 .

Basis set requirements for interactions in ionic systems: LiCl

P. Bagus, Benjamin Mintz, A. Wilson, 2009 .

Limitations of the equivalent core model for understanding core-level spectroscopies.

F. Illas, P. Bagus, C. Sousa, 2020, Physical chemistry chemical physics : PCCP.

A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)

P. Bagus, S. Chambers, C. Nelin, 2018, The Journal of Physical Chemistry C.

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2017, The Journal of chemical physics.

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO.

F. Illas, P. Bagus, C. Sousa, 2016, The Journal of chemical physics.

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

G. Pacchioni, F. Parmigiani, P. Bagus, 1993 .

Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters

C. Bauschlicher, P. Bagus, C. Neun, 1985 .

Core level photoemission of the no dimer: Theory and Experimental realization for NO/Ag(111)

C. R. Brundle, Paul S. Bagus, P. Bagus, 1984 .

Electrochemical and Electronic Properties of Platinum Deposits on Ru(0001): Combined XPS and Cyclic Voltammetric Study

A. Wiȩckowski, P. Bagus, Wei-ping Zhou, 2007 .

Comment on "Energy-loss-spectroscopy studies on the adsorption of hydrogen on cleaved Si(111)-(2×1) surfaces"

P. Bagus, M. Seel, 1984 .

The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation

R. Nuzzo, C. Wöll, P. Bagus, 2003 .

Molecular-orbital cluster-model study of the core-level spectrum of CO adsorbed on copper

Paul S. Bagus, P. Bagus, M. Seel, 1981 .

Anomalous oxidation of platinum clusters studied by X-ray photoelectron spectroscopy

E. Kay, F. Parmigiani, P. Bagus, 1990 .

Vibrations of CO chemisorbed on metal surfaces: Cluster model studies

P. Bagus, W. Müller, 1985 .

A theoretical study of the electronic structure of ferrocene and ferricinium: Application to Mössbauer isomer shifts, ionization potentials, and conformation

P. Bagus, J. Almlof, U. I. Walgren, 1976 .

The Electronic Structure and Orientation of Styrene Adsorbed on FeO(111) and Fe3O4(111)A Spectroscopic Investigation

M. Martins, C. Wöll, P. Bagus, 2000 .

Analysis of X-ray adsorption edges: L2,3 edge of FeCl4.

E. Ilton, K. Rosso, P. Bagus, 2017, The Journal of chemical physics.

Model study in chemisorption: molecular orbital cluster theory for atomic hydrogen on be(0001)

H. Schaefer, C. Bauschlicher, P. Bagus, 1978 .

Cluster studies of the interaction of oxygen with the lithium (100) surface

P. Bagus, K. Hermann, 1978 .

In situ Vibrational Spectroscopy of Contact Adsorbed Thiocyanate on Silver Electrodes: Experiment and Theory

M. Samant, G. Pacchioni, M. R. Philpott, 1991 .

The Ground and Excited States of Oxides

F. Illas, G. Pacchioni, P. Bagus, 2002 .

A study of madelung potential effects in the ESCA spectra of the metal oxides

P. Bagus, J. Broughton, 1980 .

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

P. Bagus, C. W. Bauschlicher, 1980 .

Molecular orbital theory for the analysis of photoemission spectra

S. P. Kowalczyk, D. Coolbaugh, G. Pacchioni, 1990 .

On hybridization and bonding in the alkaline earths: Be, Mg, and Ca

Brian N. Cox, Charles W. Bauschlicher, Paul S. Bagus, 1982 .

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.

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2015, The Journal of chemical physics.

Validation of Koopmans' theorem for density functional theory binding energies.

Noèlia Pueyo Bellafont, F. Illas, P. Bagus, 2015, Physical chemistry chemical physics : PCCP.

Electronic structure theory

Paul S. Bagus, Arthur Robert Williams, P. Bagus, 1981 .

Adsorption and surface penetration of atomic hydrogen at the open site of Si(111): An ab initio cluster-model study

P. Bagus, M. Seel, 1981 .

Chemisorption of Atomic Oxygen on Si(100): Self-Consistent Cluster and Slab Model Investigations

I. P. Batra, P. Bagus, K. Hermann, 1984 .

On the performance of atomic natural orbital basis sets: A full configuration interaction study

F. Illas, P. Bagus, J. Ricart, 1990 .

The Golden Years at LMSS and IBM San Jose

P. Bagus, 2013 .

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

W. Jaegermann, A. Wiȩckowski, R. Hunger, 2007 .

The complex core level spectra of CeO2: An analysis in terms of atomic and charge transfer effects

H. Freund, E. Ilton, H. Abbott, 2010 .

Ligand field effects on the multiplet structure of the U4f XPS of UO2

E. Ilton, P. Bagus, 2008 .

Experiment and Theory of Fuel Cell Catalysis: Methanol and Formic Acid Decomposition on Nanoparticle Pt/Ru

W. Jaegermann, A. Wiȩckowski, R. Hunger, 2008 .

An error analysis for Hartree-Fock crystal orbital calculations

S. Suhai, J. Ladik, P. Bagus, 1982 .

Cluster embedding of ionic systems: Point charges and extended ions.

K. Rosso, P. Bagus, M. Sassi, 2019, The Journal of chemical physics.

Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3.

P. Bagus, C. Nelin, N. Lahiri, 2022, Physical chemistry chemical physics : PCCP.

Origin of the coverage-dependent vibrational shift for O on Ni(100)

Paul S. Bagus, P. Bagus, C. W. Bauschlicher, 1984 .

Comment on "Evidence for Two States of Chemisorbed Oxygen on Ni(100)"

P. Bagus, S. Walch, C. W. Bauschlicher, 1983 .

Electronic correlation contribution to the three-body potentials for water trimers

E. Clementi, P. Habitz, P. Siegbahn, 1983 .

Origins of surface induced magnetic structures

E. Kay, P. Bagus, H. Siegmann, 1988 .

RYDBERG TRANSITIONS IN X-RAY ABSORPTION SPECTROSCOPY OF ALKANES : THE IMPORTANCE OF MATRIX EFFECTS

C. Wöll, P. Bagus, K. Weiss, 1999 .

Comments on the Theory of Complex XPS Spectra: Extracting Chemical Information from the Fe 3p XPS of Fe Oxides

K. Rosso, P. Bagus, C. Nelin, 2021, Comments on Inorganic Chemistry.

Photoelectron peak intensities and atom/ion overlaps: An analysis of various approximations

C. Fadley, P. Bagus, M. Mehta, 1976 .

Generalized Oscillator Strengths for the Resonance Transitions in Alkaline-Earth Atoms

Yong-ki Kim, P. Bagus, 1973 .

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

E. Ilton, R. Broer, P. Bagus, 2008 .

ATOMIC SELF-CONSISTENT FIELD CALCULATIONS BY THE EXPANSION METHOD

P. Bagus, C. Roothaan, 1962 .

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2 films

L. Giordano, H. Freund, G. Pacchioni, 2014 .

Computational and Spectroscopic Tools for the Detection of Bond Covalency in Pu(IV) Materials

P. Bagus, T. Vitova, B. Schacherl, 2021, Inorganic chemistry.

Corresponding orbital analysis of the bonding of some monosubstituted benzenes

P. Bagus, H. Aagren, 1985 .

Theoretical study of the adsorption of oxygen on Si(100)

I. P. Batra, P. Bagus, K. Hermann, 1984 .

Adsorption of benzene on coinage metals: a theoretical analysis using wavefunction-based methods.

Volker Staemmler, Christof Wöll, Riccarda Caputo, 2007, The journal of physical chemistry. A.

Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy

K. Rosso, P. Bagus, M. Sassi, 2015 .

Core level shake up structures of N2 adsorbed on nickel surfaces: Cluster models

P. Bagus, K. Hermann, 1981 .

Photoemission and theoretical studies of the electronic structure of molecular nitrogen on nickel

P. Bagus, D. Menzel, C. Brundle, 1980 .

Ionic adsorbates on metal surfaces

A. Wiȩckowski, C. Wöll, P. Bagus, 2010 .

A rigorous non-empirical theoretical analysis of the 2p XPS of NiO: Is it necessary to invoke nonlocal screening?

E. Ilton, P. Bagus, C. Brundle, 2020 .

Spin–orbit coupling in actinide cations

E. Ilton, P. Bagus, S. Knecht, 2012 .

Syddansk Universitet Spin–orbit coupling in actinide cations

E. Ilton, P. Bagus, S. Knecht, 2012 .

Field-induced vibrational frequency shifts of CO and CN chemisorbed on Cu(100).

Seki, M. R. Philpott, P. Bagus, 1987, Physical review letters.

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2017, The Journal of chemical physics.

An algorithm for the construction of fully symmetry adapted Fock matrices for molecular Hattre+Fock calculations

Paul S. Bagus, Ulf I. Wahlgren, P. Bagus, 1977, Comput. Chem..

Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors

P. Bagus, C. Sousa, Francesc Illas, 2024, The journal of physical chemistry. A.

Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics

J. Gasteiger, P. Bagus, A. Streitwieser, 1974 .

Revisiting surface core-level shifts for ionic compounds

S. Levchenko, H. Freund, C. Papp, 2019, Physical Review B.

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

P. Bagus, C. Nelin, C. Brundle, 2023, Journal of Vacuum Science & Technology A.

Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity.

K. Rosso, P. Bagus, C. Nelin, 2020, The Journal of chemical physics.

The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentalists

A. D. McLean, M. Yoshimine, P. Bagus, 1980 .

Reply to the comment by DiCenzo and Wertheim on “core binding energies for clusters⋯”

E. Kay, F. Parmigiani, P. Bagus, 1987 .

Ab initio SCF computation of force constants for CO2

P. Bagus, U. Wahlgren, Jacob Pacansky, 1976 .

Rydberg Screening in Core Level Photoemission of Ammonia Adsorbed on Nickel Surfaces

P. Bagus, K. Hermann, 1983 .

Selected versus complete configuration interaction expansions

Francesc Illas, F. Illas, P. Bagus, 1991 .

Many-body effects for the Mg 2s XPS of MgO

P. Bagus, C. Nelin, C. Brundle, 2022, Journal of Vacuum Science & Technology A.

The adsorption of cyclopropane and cyclohexane on Cu(111): an experimental and theoretical investigation on the nature of the CH-metal interaction.

R. Nuzzo, C. Wöll, P. Bagus, 2002, Angewandte Chemie.