| Year |
Citation |
Score |
| 2020 |
Bagus PS, Nelin CJ, Brundle CR, Lahiri N, Ilton ES, Rosso KM. Analysis of the Fe 2p XPS for hematite α FeO: Consequences of covalent bonding and orbital splittings on multiplet splittings. The Journal of Chemical Physics. 152: 014704. PMID 31914734 DOI: 10.1063/1.5135595 |
0.351 |
|
| 2020 |
Bagus PS, Brundle CR, Ilton ES. A rigorous non-empirical theoretical analysis of the 2p XPS of NiO: Is it necessary to invoke nonlocal screening? Journal of Electroanalytical Chemistry. 114135. DOI: 10.1016/J.Jelechem.2020.114135 |
0.362 |
|
| 2020 |
Bagus PS, Illas F. Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry Catalysis Letters. 150: 2457-2463. DOI: 10.1007/S10562-020-03169-0 |
0.413 |
|
| 2019 |
Bagus PS, Nelin CJ, Levchenko SV, Zhao X, Davis EM, Kuhlenbeck H, Freund HJ. Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics : Pccp. PMID 31712786 DOI: 10.1039/C9Cp04847B |
0.434 |
|
| 2019 |
Bagus PS, Sassi MJ, Rosso KM. Cluster embedding of ionic systems: Point charges and extended ions. The Journal of Chemical Physics. 151: 044107. PMID 31370546 DOI: 10.1063/1.5108728 |
0.388 |
|
| 2019 |
Sousa C, Bagus PS, Illas F. Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples Chemical Physics Letters. 731: 136617. DOI: 10.1016/J.Cplett.2019.136617 |
0.343 |
|
| 2019 |
Bagus PS, Sousa C, Illas F. Differential many-body effects for initial and core ionic states: impact on XPS spectra Theoretical Chemistry Accounts. 138: 61. DOI: 10.1007/S00214-019-2450-1 |
0.37 |
|
| 2018 |
Bagus PS, Nelin CJ, Sassi M, Ilton ES, Rosso KM. Consequences of realistic embedding for the L2,3 edge XAS of α-Fe2O3. Physical Chemistry Chemical Physics : Pccp. PMID 29372200 DOI: 10.1039/C7Cp06926J |
0.328 |
|
| 2018 |
Bagus PS, Ilton E, Nelin CJ. Extracting Chemical Information from XPS Spectra: A Perspective Catalysis Letters. 148: 1785-1802. DOI: 10.1007/S10562-018-2417-1 |
0.352 |
|
| 2017 |
Bagus PS, Nelin CJ, Ilton ES, Sassi MJ, Rosso KM. Analysis of X-ray adsorption edges: L2,3 edge of FeCl4. The Journal of Chemical Physics. 147: 224306. PMID 29246056 DOI: 10.1063/1.5006223 |
0.352 |
|
| 2017 |
Sassi M, Pearce CI, Bagus PS, Arenholz E, Rosso KM. First Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides. The Journal of Physical Chemistry. A. PMID 28933158 DOI: 10.1021/Acs.Jpca.7B08392 |
0.34 |
|
| 2017 |
Pueyo Bellafont N, Bagus PS, Sousa C, Illas F. Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case. The Journal of Chemical Physics. 147: 024106. PMID 28711037 DOI: 10.1063/1.4991833 |
0.355 |
|
| 2017 |
Vitova T, Pidchenko I, Fellhauer D, Bagus PS, Joly Y, Pruessmann T, Bahl S, Gonzalez-Robles E, Rothe J, Altmaier M, Denecke MA, Geckeis H. The role of the 5f valence orbitals of early actinides in chemical bonding. Nature Communications. 8: 16053-16053. PMID 28681848 DOI: 10.1038/Ncomms16053 |
0.343 |
|
| 2017 |
Bagus PS, Nelin CJ, Hrovat DA, Ilton ES. Covalent bonding in heavy metal oxides. The Journal of Chemical Physics. 146: 134706. PMID 28390370 DOI: 10.1063/1.4979018 |
0.331 |
|
| 2017 |
Bagus PS, Nelin CJ, Ilton ES. The effect of symmetry on the U L NEXAFS of octahedral coordinated uranium(vi). The Journal of Chemical Physics. 146: 114703. PMID 28330357 DOI: 10.1063/1.4978481 |
0.335 |
|
| 2017 |
Conradson SD, Andersson DA, Boland KS, Bradley JA, Byler DD, Durakiewicz T, Gilbertson SM, Kozimor SA, Kvashnina KO, Nordlund D, Rodriguez G, Seidler GT, Bagus PS, Butorin SM, Conradson DR, et al. Closure of the Mott gap and formation of a superthermal metal in the Fröhlich-type nonequilibrium polaron Bose-Einstein condensate in
UO2+x Physical Review B. 96. DOI: 10.1103/Physrevb.96.125114 |
0.395 |
|
| 2016 |
Bagus PS, Sousa C, Illas F. Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO. The Journal of Chemical Physics. 145: 144303. PMID 27782526 DOI: 10.1063/1.4964320 |
0.365 |
|
| 2016 |
Gavrielides A, Duguet T, Esvan J, Lacaze-Dufaure C, Bagus PS. A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra. Journal of Chemical Physics. 145: 74703-74703. PMID 27544119 DOI: 10.1063/1.4960762 |
0.343 |
|
| 2016 |
Bagus PS, Nelin CJ, Al-Salik Y, Ilton ES, Idriss H. Multiplet splitting for the XPS of heavy elements: Dependence on oxidation state Surface Science. 643: 142-149. DOI: 10.1016/J.Susc.2015.06.002 |
0.381 |
|
| 2015 |
Pueyo Bellafont N, Bagus PS, Illas F. 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. The Journal of Chemical Physics. 142: 214102. PMID 26049474 DOI: 10.1063/1.4921823 |
0.385 |
|
| 2015 |
Bellafont NP, Illas F, Bagus PS. Validation of Koopmans' theorem for density functional theory binding energies. Physical Chemistry Chemical Physics : Pccp. 17: 4015-9. PMID 25566985 DOI: 10.1039/C4Cp05434B |
0.345 |
|
| 2015 |
Tobin JG, Yu SW, Booth CH, Tyliszczak T, Shuh DK, Van Der Laan G, Sokaras D, Nordlund D, Weng TC, Bagus PS. Oxidation and crystal field effects in uranium Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.035111 |
0.3 |
|
| 2015 |
Conradson SD, Andersson DA, Bagus PS, Boland KS, Bradley JA, Byler DD, Clark DL, Conradson DR, Espinosa-Faller FJ, Lezama Pacheco JS, Martucci MB, Nordlund D, Seidler GT, Valdez JA. Anomalous dispersion and band gap reduction in UO2+ x and its possible coupling to the coherent polaronic quantum state Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. DOI: 10.1016/J.Nimb.2015.10.073 |
0.352 |
|
| 2015 |
Bagus PS, Sassi MJ, Rosso KM. Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy Journal of Electron Spectroscopy and Related Phenomena. 200: 174-180. DOI: 10.1016/J.Elspec.2015.04.021 |
0.366 |
|
| 2014 |
Nelin CJ, Uhl F, Staemmler V, Bagus PS, Fujimori Y, Sterrer M, Kuhlenbeck H, Freund HJ. Surface core-level binding energy shifts for MgO(100). Physical Chemistry Chemical Physics : Pccp. 16: 21953-6. PMID 25212984 DOI: 10.1039/C4Cp03369H |
0.353 |
|
| 2014 |
Kaden WE, Büchner C, Lichtenstein L, Stuckenholz S, Ringleb F, Heyde M, Sterrer M, Freund HJ, Giordano L, Pacchioni G, Nelin CJ, Bagus PS. Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO 2 films Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.115436 |
0.369 |
|
| 2014 |
Nelin CJ, Bagus PS, Ilton ES. Theoretical analysis of the U L3-edge NEXAFS in U oxides Rsc Advances. 4: 7148-7153. DOI: 10.1039/C3Ra46738D |
0.364 |
|
| 2014 |
Bagus PS, Nelin CJ. Covalent interactions in oxides Journal of Electron Spectroscopy and Related Phenomena. 194: 37-44. DOI: 10.1016/J.Elspec.2013.11.004 |
0.386 |
|
| 2013 |
Bagus PS, Nelin CJ, Ilton ES. Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides. The Journal of Chemical Physics. 139: 244704. PMID 24387385 DOI: 10.1063/1.4846135 |
0.361 |
|
| 2013 |
Idriss H, Bagus PS, Ilton ES. Progress in Electronic and Vibrational Spectroscopy of Catalytic Materials and Catalytic Reactions: Theoretical and Experimental Studies Topics in Catalysis. 56: 1047-1048. DOI: 10.1007/S11244-013-0081-7 |
0.327 |
|
| 2013 |
Bagus PS, Ilton ES. Theory for the XPS of Actinides Topics in Catalysis. 56: 1121-1128. DOI: 10.1007/S11244-013-0078-2 |
0.368 |
|
| 2012 |
Bagus PS, Wieckowski A, Freund H. The contribution of lattice strain to core-level binding energy shifts in metal nanoparticles: Generality and origin of the shifts Computational and Theoretical Chemistry. 987: 22-24. DOI: 10.1016/J.Comptc.2011.06.028 |
0.338 |
|
| 2011 |
Nelin CJ, Bagus PS, Brown MA, Sterrer M, Freund HJ. Analysis of the broadening of X-ray photoelectron spectroscopy peaks for ionic crystals. Angewandte Chemie (International Ed. in English). 50: 10174-7. PMID 21692154 DOI: 10.1002/Anie.201100964 |
0.394 |
|
| 2011 |
Ilton ES, Bagus PS. XPS determination of uranium oxidation states Surface and Interface Analysis. 43: 1549-1560. DOI: 10.1002/Sia.3836 |
0.346 |
|
| 2010 |
Kaspar TC, Droubay T, Chambers SA, Bagus PS. Spectroscopic evidence for Ag(III) in highly oxidized silver films by X-ray photoelectron spectroscopy Journal of Physical Chemistry C. 114: 21562-21571. DOI: 10.1021/Jp107914E |
0.346 |
|
| 2010 |
Corcoran CJ, Tavassol H, Rigsby MA, Bagus PS, Wieckowski A. Application of XPS to study electrocatalysts for fuel cells Journal of Power Sources. 195: 7856-7879. DOI: 10.1016/J.Jpowsour.2010.06.018 |
0.334 |
|
| 2010 |
Bagus PS, Nelin CJ, Ilton ES, Baron M, Abbott H, Primorac E, Kuhlenbeck H, Shaikhutdinov S, Freund H. The complex core level spectra of CeO2: An analysis in terms of atomic and charge transfer effects Chemical Physics Letters. 487: 237-240. DOI: 10.1016/J.Cplett.2010.01.041 |
0.335 |
|
| 2010 |
Bagus PS, Wieckowski A, Wöll CH. Ionic adsorbates on metal surfaces International Journal of Quantum Chemistry. 110: 2844-2859. DOI: 10.1002/Qua.22840 |
0.356 |
|
| 2010 |
Nelin CJ, Bagus PS, Ilton ES, Chambers SA, Kuhlenbeck H, Freund H. Relationships between complex core level spectra and materials properties International Journal of Quantum Chemistry. 110: 2752-2764. DOI: 10.1002/Qua.22807 |
0.374 |
|
| 2009 |
Bagus PS, Woll C, Wieckowski A. Dependence of surface properties on adsorbate-substrate distance: Work function changes and binding energy shifts for I/Pt(1 1 1) Surface Science. 603: 273-283. DOI: 10.1016/J.Susc.2008.11.021 |
0.385 |
|
| 2009 |
Mintz B, Wilson AK, Bagus PS. Basis set requirements for interactions in ionic systems: LiCl Chemical Physics Letters. 468: 286-289. DOI: 10.1016/J.Cplett.2008.12.010 |
0.522 |
|
| 2009 |
Müller W, Bagus PS. Electric field and surface charge effects on the vibrational frequency of CO chemisorbed on metal surfaces: Cluster model studies for CO/Cu(100) International Journal of Quantum Chemistry. 28: 737-738. DOI: 10.1002/Qua.560280867 |
0.35 |
|
| 2009 |
Bagus PS, Freeman AJ, Sasaki F. Correlation and multiplet hole theory of core-electron energy splittings in transition-metal ions International Journal of Quantum Chemistry. 7: 83-92. DOI: 10.1002/Qua.560070712 |
0.357 |
|
| 2008 |
Bagus PS, Käfer D, Witte G, Wöll C. Work function changes induced by charged adsorbates: origin of the polarity asymmetry. Physical Review Letters. 100: 126101. PMID 18517887 DOI: 10.1103/Physrevlett.100.126101 |
0.347 |
|
| 2008 |
Rigsby MA, Zhou WP, Lewera A, Duong HT, Bagus PS, Jaegermann W, Hunger R, Wieckowski A. Experiment and theory of fuel cell catalysis: Methanol and formic acid decomposition on nanoparticle Pt/Ru Journal of Physical Chemistry C. 112: 15595-15601. DOI: 10.1021/Jp805374P |
0.329 |
|
| 2008 |
Ilton ES, Bagus PS. Ligand field effects on the multiplet structure of the U4f XPS of UO2 Surface Science. 602: 1114-1121. DOI: 10.1016/J.Susc.2008.01.010 |
0.385 |
|
| 2008 |
Bagus PS, Broer R, Ilton ES. Atomic near-degeneracy for photoemission: Generality of 4f excitations Journal of Electron Spectroscopy and Related Phenomena. 165: 46-49. DOI: 10.1016/J.Elspec.2008.07.008 |
0.344 |
|
| 2008 |
Bagus PS, Freund H, Kuhlenbeck H, Ilton ES. A new analysis of X-ray adsorption branching ratios: Use of Russell-Saunders coupling Chemical Physics Letters. 455: 331-334. DOI: 10.1016/J.Cplett.2008.02.085 |
0.322 |
|
| 2007 |
Caputo R, Prascher BP, Staemmler V, Bagus PS, Wöll C. Adsorption of benzene on coinage metals: a theoretical analysis using wavefunction-based methods. The Journal of Physical Chemistry. A. 111: 12778-84. PMID 17999480 DOI: 10.1021/Jp076339Q |
0.386 |
|
| 2007 |
Zhou WP, Lewera A, Bagus PS, Wieckowski A. Electrochemical and electronic properties of platinum deposits on Ru(0001): Combined XPS and cyclic voltammetric study Journal of Physical Chemistry C. 111: 13490-13496. DOI: 10.1021/Jp072993U |
0.323 |
|
| 2007 |
Ilton ES, Boily J, Bagus PS. 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 Surface Science. 601: 908-916. DOI: 10.1016/J.Susc.2006.11.067 |
0.336 |
|
| 2007 |
Lewera A, Zhou WP, Hunger R, Jaegermann W, Wieckowski A, Yockel S, Bagus PS. Core-level binding energy shifts in Pt-Ru nanoparticles: A puzzle resolved Chemical Physics Letters. 447: 39-43. DOI: 10.1016/J.Cplett.2007.08.068 |
0.737 |
|
| 2007 |
Bagus PS, Ilton ES. Atomic many-body effects in the 4f XPS of the U5+ and U4+ cations: part II: consequences of orbital relaxation Theoretical Chemistry Accounts. 118: 495-502. DOI: 10.1007/S00214-007-0364-9 |
0.347 |
|
| 2006 |
Bagus PS, Ilton ES. Effects of covalency on the p-shell photoemission of transition metals: MnO Physical Review B. 73: 155110. DOI: 10.1103/Physrevb.73.155110 |
0.328 |
|
| 2006 |
Bagus PS, Wöll C, Ilton ES. A definitive analysis of the Rydberg and valence anti-bonding character of states in the O K-edge of H2O Chemical Physics Letters. 428: 207-212. DOI: 10.1016/J.Cplett.2006.07.030 |
0.384 |
|
| 2006 |
Bagus PS, Broer R, Parmigiani F. Anomalous electron correlation due to near degeneracy effects : Low-lying ionic states of Ne and Ar Chemical Physics Letters. 421: 148-151. DOI: 10.1016/J.Cplett.2006.01.075 |
0.356 |
|
| 2006 |
Bagus PS, Wieckowski A, Freund H. Initial and final state contributions to binding-energy shifts due to lattice strain: Validation of Auger parameter analyses Chemical Physics Letters. 420: 42-46. DOI: 10.1016/J.Cplett.2005.12.033 |
0.334 |
|
| 2006 |
Hozoi L, Vries AHd, Broer R, Graaf Cd, Bagus PS. Ni 3s-hole states in NiO by non-orthogonal configuration interaction Chemical Physics. 331: 178-185. DOI: 10.1016/J.Chemphys.2006.10.015 |
0.396 |
|
| 2005 |
Omary MA, Sinha P, Bagus PS, Wilson AK. Electronic structure of mercury oligomers and exciplexes: models for long-range/multicenter bonding in phosphorescent transition-metal compounds. The Journal of Physical Chemistry. A. 109: 690-702. PMID 16833395 DOI: 10.1021/Jp045143C |
0.598 |
|
| 2005 |
Bagus PS, Hermann K, Wöll C. The interaction of C6H6 and C6H12 with noble metal surfaces: electronic level alignment and the origin of the interface dipole. The Journal of Chemical Physics. 123: 184109. PMID 16292901 DOI: 10.1063/1.2107647 |
0.366 |
|
| 2005 |
Witte G, Lukas S, Bagus PS, Wöll C. Vacuum level alignment at organic/metal junctions: “Cushion” effect and the interface dipole Applied Physics Letters. 87: 263502. DOI: 10.1063/1.2151253 |
0.395 |
|
| 2004 |
Richter B, Kuhlenbeck H, Freund HJ, Bagus PS. Cluster core-level binding-energy shifts: the role of lattice strain. Physical Review Letters. 93: 026805. PMID 15323940 DOI: 10.1103/Physrevlett.93.026805 |
0.377 |
|
| 2004 |
Bagus PS, Ilton ES, Rustad JR. Ligand-field effects for the 3p photoelectron spectra of Cr2O3 Physical Review B. 69: 205112. DOI: 10.1103/Physrevb.69.205112 |
0.406 |
|
| 2004 |
Bagus PS, Broer R, Ilton ES. A new near degeneracy effect for photoemission in transition metals Chemical Physics Letters. 394: 150-154. DOI: 10.1016/J.Cplett.2004.06.120 |
0.375 |
|
| 2003 |
Ilton ES, deJong WA, Bagus PS. Intra-atomic many-body effects in p-shell photoelectron spectra of Cr3+ ions Physical Review B. 68: 125106. DOI: 10.1103/Physrevb.68.125106 |
0.341 |
|
| 2003 |
Fosser KA, Nuzzo RG, Bagus PS, Wöll C. The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation Journal of Chemical Physics. 118: 5115-5131. DOI: 10.1063/1.1546266 |
0.341 |
|
| 2002 |
Bagus PS, Staemmler V, Wöll C. Exchangelike effects for closed-shell adsorbates: interface dipole and work function. Physical Review Letters. 89: 096104. PMID 12190419 DOI: 10.1103/Physrevlett.89.096104 |
0.367 |
|
| 2002 |
Sangaletti L, Parmigiani F, Bagus PS. Sum rule to evaluate the exchange energy in core-level photoemission Physical Review B. 66: 115106. DOI: 10.1103/Physrevb.66.115106 |
0.388 |
|
| 2002 |
Cambray J, Gasteiger J, Streitwieser AJ, Bagus PS. Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics Cheminform. 5. DOI: 10.1002/Chin.197448113 |
0.305 |
|
| 2001 |
Omary MA, Rawashdeh-Omary MA, Chusuei CC, Fackler JP, Bagus PS. Electronic structure studies of six-atom gold clusters Journal of Chemical Physics. 114: 10695-10701. DOI: 10.1063/1.1373431 |
0.386 |
|
| 2000 |
Bagus PS, Broer R, de Jong WA, Nieuwpoort WC, Parmigiani F, Sangaletti L. Atomic many-body effects for the p-shell photoelectron spectra of transition metals. Physical Review Letters. 84: 2259-62. PMID 11017258 DOI: 10.1103/Physrevlett.84.2259 |
0.377 |
|
| 2000 |
Wöll C, Weiss K, Bagus PS. Saturated hydrocarbons on a Cu surface: a new type of chemical interaction? Chemical Physics Letters. 332: 553-561. DOI: 10.1016/S0009-2614(00)01308-7 |
0.417 |
|
| 1999 |
Bagus PS, Illas F, Pacchioni G, Parmigiani F. Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding Journal of Electron Spectroscopy and Related Phenomena. 100: 215-236. DOI: 10.1016/S0368-2048(99)00048-1 |
0.372 |
|
| 1999 |
Bagus PS, Broer R, Graaf Cd, Nieuwpoort WC. The electronic structure of NiO for Ni 3s-hole states including full orbital relaxation and localization Journal of Electron Spectroscopy and Related Phenomena. 98: 303-319. DOI: 10.1016/S0368-2048(98)00295-3 |
0.401 |
|
| 1996 |
Pacchioni G, Ferrari AM, Bagus PS. Cluster and band structure ab initio calculations on the adsorption of CO on acid sites of the TiO2(110) surface Surface Science. 350: 159-175. DOI: 10.1016/0039-6028(95)01057-2 |
0.424 |
|
| 1996 |
Schönnenbeck M, Cappus D, Klinkmann J, Freund H-, Petterson LGM, Bagus PS. Adsorption of CO and NO on NiO and CoO: a comparison Surface Science. 347: 337-345. DOI: 10.1016/0039-6028(95)00997-3 |
0.331 |
|
| 1995 |
Bagus PS, Pacchioni G. Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface Journal of Chemical Physics. 102: 879-887. DOI: 10.1063/1.469154 |
0.399 |
|
| 1994 |
Pacchioni G, Bagus PS. Theoretical analysis of the O(1s) binding-energy shifts in alkaline-earth oxides: Chemical or electrostatic contributions. Physical Review B. 50: 2576-2581. PMID 9976479 DOI: 10.1103/Physrevb.50.2576 |
0.368 |
|
| 1994 |
Ricart JM, Rubio J, Illas F, Bagus PS. Cluster model description of the chemisorption bond: effect of the cluster model electronic state Surface Science. 304: 335-342. DOI: 10.1016/0039-6028(94)91344-7 |
0.418 |
|
| 1994 |
Bagus PS, Mallow JV. An atomic model for the spin-polarized photoemission spectra of Fe Chemical Physics Letters. 228: 695-700. DOI: 10.1016/0009-2614(94)00977-5 |
0.345 |
|
| 1994 |
Bagus PS, Illas F. Shifts In Adsorbate Vibrational Frequencies Due To Internal Electric-Fields Chemical Physics Letters. 224: 576-580. DOI: 10.1016/0009-2614(94)00566-4 |
0.35 |
|
| 1993 |
Bagus PS, Pacchioni G. Surface-bulk core-level binding-energy shifts for Al(100). Physical Review B. 48: 15274-15282. PMID 10008063 DOI: 10.1103/Physrevb.48.15274 |
0.379 |
|
| 1993 |
Bagus PS, Pacchioni G. Core-level binding-energy shifts due to ionic adsorbates. Physical Review B. 48: 15262-15273. PMID 10008062 DOI: 10.1103/Physrevb.48.15262 |
0.424 |
|
| 1993 |
Pacchioni G, Sousa C, Illas F, Parmigiani F, Bagus PS. Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions. Physical Review B. 48: 11573-11582. PMID 10007494 DOI: 10.1103/Physrevb.48.11573 |
0.35 |
|
| 1993 |
Sousa C, Minerva T, Pacchioni G, Bagus PS, Parmigiani F. Electrostatic and chemical bonding contributions to the cation core level binding energy shifts in MgO, CaO, SrO, BaO. A cluster model study Journal of Electron Spectroscopy and Related Phenomena. 63: 189-205. DOI: 10.1016/0368-2048(93)87003-I |
0.427 |
|
| 1993 |
Pacchioni G, Bagus PS. Promotion by alkali metals: a theoretical analysis of the vibrational shift of CO coadsorbed with K on Cu(100) Chemical Physics. 177: 373-385. DOI: 10.1016/0301-0104(93)80019-6 |
0.396 |
|
| 1993 |
Bagus PS, Brundle CR, Pacchioni G, Parmigiani F. Mechanisms responsible for the shifts of core-level binding energies between surface and bulk atoms of metals Surface Science Reports. 19: 265-283. DOI: 10.1016/0167-5729(93)90013-F |
0.426 |
|
| 1993 |
Pacchioni G, Bagus PS. Alkali adsorbates on metal surfaces: observable consequences of the ionic K/Cu(100) interaction Surface Science. 286: 317-326. DOI: 10.1016/0039-6028(93)90415-G |
0.397 |
|
| 1993 |
Bagus PS, Pacchioni G, Parmigiani F. Final state effects for the core-level XPS spectra of NiO Chemical Physics Letters. 207: 569-574. DOI: 10.1016/0009-2614(93)89049-N |
0.4 |
|
| 1992 |
Bagus PS, Illas F. Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces Journal of Chemical Physics. 96: 8962-8970. DOI: 10.1063/1.462875 |
0.34 |
|
| 1992 |
Parmigiani F, Pacchioni G, Illas F, Bagus PS. Studies of the CuO bond in cupric oxide by X-ray photoelectron spectroscopy and ab initio electronic structure models Journal of Electron Spectroscopy and Related Phenomena. 59: 255-269. DOI: 10.1016/0368-2048(92)87005-7 |
0.43 |
|
| 1992 |
Bagus PS, Pacchioni G. The contribution of metal sp electrons to the chemisorption of CO: theoretical studies of CO on Li, Na, and Cu Surface Science. 278: 427-436. DOI: 10.1016/0167-2584(92)90270-F |
0.386 |
|
| 1992 |
Pacchioni G, Bagus PS. Ionicity of K chemisorbed on a Cu surface Surface Science. 669-676. DOI: 10.1016/0039-6028(92)91330-E |
0.346 |
|
| 1992 |
Pacchioni G, Minerva T, Bagus PS. Chemisorption of CO on defect sites of MgO Surface Science. 275: 450-458. DOI: 10.1016/0039-6028(92)90818-Q |
0.353 |
|
| 1992 |
Bagus PS, Pacchioni G, Sousa C, Minerva T, Parmigiani F. Chemical shifts of the core-level binding energies for the alkaline-earth oxides Chemical Physics Letters. 196: 641-646. DOI: 10.1016/0009-2614(92)86008-6 |
0.384 |
|
| 1992 |
Pacchioni G, Cogliandro G, Bagus PS. Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface International Journal of Quantum Chemistry. 42: 1115-1139. DOI: 10.1002/Qua.560420504 |
0.424 |
|
| 1991 |
Bagus PS, Pacchioni G, Parmigiani F. Surface core-level spectroscopy of Cu(100) and Al(100). Physical Review B. 43: 5172-5175. PMID 9997903 DOI: 10.1103/Physrevb.43.5172 |
0.381 |
|
| 1991 |
Pacchioni G, Illas F, Philpott MR, Bagus PS. Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface Journal of Chemical Physics. 95: 4678-4684. DOI: 10.1063/1.461737 |
0.355 |
|
| 1991 |
Illas F, Bagus PS. All electron versus pseudopotentials in ab initio chemisorption cluster model calculations Journal of Chemical Physics. 94: 1236-1240. DOI: 10.1063/1.460032 |
0.37 |
|
| 1991 |
Illas F, Bagus PS, Rubio J, González M. On the potential energy surface for collinear OH+2 (4Σ−) Journal of Chemical Physics. 94: 3774-3777. DOI: 10.1063/1.459749 |
0.349 |
|
| 1991 |
Pacchioni G, Cogliandro G, Bagus PS. Characterization of oxide surfaces by infrared spectroscopy of adsorbed carbon monoxide: a theoretical investigation of the frequency shift of CO on MgO and NiO Surface Science. 255: 344-354. DOI: 10.1016/0039-6028(91)90691-K |
0.405 |
|
| 1991 |
Bagus PS, Pacchioni G. Electric field effects on the surface-adsorbate interaction : cluster model studies Electrochimica Acta. 36: 1669-1675. DOI: 10.1016/0013-4686(91)85024-2 |
0.365 |
|
| 1990 |
Pacchioni G, Bagus PS. Cluster calculations of CO chemisorbed on the bridge site of Pd(100) Journal of Chemical Physics. 93: 1209-1214. DOI: 10.1063/1.459185 |
0.332 |
|
| 1990 |
Parmigiani F, Kay E, Bagus PS. Anomalous oxidation of platinum clusters studied by X-ray photoelectron spectroscopy Journal of Electron Spectroscopy and Related Phenomena. 50: 39-46. DOI: 10.1016/0368-2048(90)80004-T |
0.339 |
|
| 1990 |
Bagus PS, Pacchioni G. Theoretical analysis of the vibrational shifts of CO chemisorbed on Pd(100) Surface Science. 236: 233-240. DOI: 10.1016/0039-6028(90)90470-S |
0.385 |
|
| 1990 |
Pacchioni G, Bagus P, Philpott MR, Nelin CJ. Covalent and ionic contributions to the bonding of atomic and molecular adsorbates on metal surfaces: A cluster model approach International Journal of Quantum Chemistry. 38: 675-689. DOI: 10.1002/Qua.560380509 |
0.414 |
|
| 1989 |
Pacchioni G, Bagus PS. Point-charge effects on the vibrational frequency of CO chemisorbed on Cu and Pd clusters: A model for CO with ionic coadsorbates Physical Review B. 40: 6003-6011. PMID 9992666 DOI: 10.1103/Physrevb.40.6003 |
0.375 |
|
| 1989 |
Bagus PS, Pacchioni G, Philpott MR. Bond ionicity of the halogen−silver interaction Journal of Chemical Physics. 90: 4287-4295. DOI: 10.1063/1.455785 |
0.406 |
|
| 1989 |
Pacchioni G, Bagus PS, Philpott MR. Cluster-model study of the interaction of halogen atoms with Ag clusters European Physical Journal D. 12: 543-546. DOI: 10.1007/Bf01427014 |
0.395 |
|
| 1988 |
Batra IP, Bagus PS. Nature of bonding between alkali metals and silicon surface Journal of Vacuum Science and Technology. 6: 600-606. DOI: 10.1116/1.575176 |
0.421 |
|
| 1988 |
Samant MG, Viswanathan R, Seki H, Bagus PS, Nelin CJ, Philpott MR. In situ vibrational spectroscopy of specifically adsorbed azide on silver electrodes Journal of Chemical Physics. 89: 583-589. DOI: 10.1063/1.455449 |
0.323 |
|
| 1988 |
French CL, Brion CE, Bawagan AO, Bagus PS, Davidson ER. Electron momentum spectroscopy of the valence orbitals of CO: Quantitative comparisons using wavefunctions up to the Hartree-Fock limit Chemical Physics. 121: 315-333. DOI: 10.1016/0301-0104(88)87237-9 |
0.376 |
|
| 1988 |
Bagus PS, Batra IP. Proof of the ionic character of the interaction of K with Si(100): A cluster model study Surface Science. 206. DOI: 10.1016/0039-6028(88)90132-X |
0.345 |
|
| 1987 |
Bagus PS, Nelin CJ, Müller W, Philpott MR, Seki H. Field-induced vibrational frequency shifts of CO and CN chemisorbed on Cu(100). Physical Review Letters. 58: 559-562. PMID 10034972 DOI: 10.1103/Physrevlett.58.559 |
0.336 |
|
| 1987 |
Broughton JQ, Bagus PS. Self-consistent-field studies of core-level shifts in ionic crystals. II. MgO and BeO. Physical Review B. 36: 2813-2830. PMID 9943168 DOI: 10.1103/Physrevb.36.2813 |
0.374 |
|
| 1987 |
Bagus PS, Nelin CJ, Hermann K, Philpott MR. Coupling of vibrational modes of adsorbates: Application to field-induced shifts for CO and CN on Cu(100). Physical Review B. 36: 8169-8172. PMID 9942623 DOI: 10.1103/Physrevb.36.8169 |
0.356 |
|
| 1987 |
Hermann K, Bagus PS, Nelin CJ. Size dependence of surface cluster models: CO adsorbed on Cu(100). Physical Review B. 35: 9467-9473. PMID 9941371 DOI: 10.1103/Physrevb.35.9467 |
0.311 |
|
| 1987 |
Avouris P, Bagus PS, Nelin CJ, Rossi AR. Summary Abstract: Local bonding and stability of the excited and ionic states of chemisorbed CO and NO Journal of Vacuum Science and Technology. 5: 1101-1102. DOI: 10.1116/1.574805 |
0.315 |
|
| 1987 |
Bagus PS, Nelin CJ, Avouris P. Summary Abstract: The interaction of NO with a metal surface: NO/Cu(100) Journal of Vacuum Science and Technology. 5: 701-702. DOI: 10.1116/1.574387 |
0.315 |
|
| 1987 |
Nelin CJ, Bagus PS, Philpott MR. The nature of the bonding of CN to metals and organic molecules Journal of Chemical Physics. 87: 2170-2176. DOI: 10.1063/1.453142 |
0.355 |
|
| 1987 |
Philpott MR, Bagus PS, Nelin CJ, Seki H. Vibrational and electronic properties of cyanide adsorbed on metal electrodes Journal of Electron Spectroscopy and Related Phenomena. 45: 169-175. DOI: 10.1016/0368-2048(87)80065-8 |
0.355 |
|
| 1986 |
Pettersson LGM, Bagus PS. Adsorbate ionicity and surface-dipole-moment changes: Cluster-model studies of Cl/Cu(100) and F/Cu(100). Physical Review Letters. 56: 500-503. PMID 10033208 DOI: 10.1103/Physrevlett.56.500 |
0.312 |
|
| 1986 |
Bagus PS, Hermann K. New analysis of lone-pair binding-energy shifts in photoemission from adsorbed molecules: CO and NH3 on Cu(100) Physical Review B. 33: 2987-2991. DOI: 10.1103/Physrevb.33.2987 |
0.423 |
|
| 1986 |
Bagus PS, Nelin CJ, Hermann K. The analysis and understanding of ionisation phenomena: ab initio molecular wavefunctions Australian Journal of Physics. 39: 731-747. DOI: 10.1071/Ph860731 |
0.445 |
|
| 1986 |
Bauschlicher CW, Bagus PS, Nelin CJ, Roos BO. The nature of the bonding in XCO for X=Fe, Ni, and Cu The Journal of Chemical Physics. 85: 354-364. DOI: 10.1063/1.451610 |
0.387 |
|
| 1986 |
Avouris P, Bagus PS, Nelin CJ. Unfilled levels and excited states of adsorbates on metal surfaces Journal of Electron Spectroscopy and Related Phenomena. 38: 269-287. DOI: 10.1016/0368-2048(86)85098-8 |
0.45 |
|
| 1986 |
Müller W, Bagus PS. Analyses for the C-O stretch frequency shifts of CO chemisorbed on Cu(100) in the absence and presence of an electric field Journal of Electron Spectroscopy and Related Phenomena. 38: 103-112. DOI: 10.1016/0368-2048(86)85080-0 |
0.356 |
|
| 1986 |
Hermann K, Hass HJ, Bagus PS. Electronic Structure and Bonding in Clusters: Theoretical Studies European Physical Journal D. 3: 159-166. DOI: 10.1007/Bf01384802 |
0.417 |
|
| 1985 |
Bauschlicher CW, Bagus PS. Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100). Physical Review Letters. 54: 349-352. PMID 10031488 DOI: 10.1103/Physrevlett.54.349 |
0.358 |
|
| 1985 |
Rogozik J, Dose V, Prince KC, Bradshaw AM, Bagus PS, Hermann K, Avouris P. 2π affinity level of adsorbed CO: Bonding and dispersion Physical Review B. 32: 4296-4299. PMID 9937608 DOI: 10.1103/Physrevb.32.4296 |
0.415 |
|
| 1985 |
Batra IP, Bagus PS, Barker JA. Hartree-Fock studies of helium-surface interaction potentials. Physical Review B. 31: 1737-1743. PMID 9935976 DOI: 10.1103/Physrevb.31.1737 |
0.405 |
|
| 1985 |
Bagus PS, Rossi AR, Avouris P. CO core-excited states for CO/Cu(100): A cluster-model study. Physical Review B. 31: 1722-1728. PMID 9935974 DOI: 10.1103/Physrevb.31.1722 |
0.334 |
|
| 1985 |
Avouris P, Bagus PS, Rossi AR. Excitation and ionization at surfaces: CO on metals Journal of Vacuum Science & Technology B. 3: 1484-1489. DOI: 10.1116/1.582972 |
0.406 |
|
| 1985 |
Broer R, Batra IP, Bagus PS. Ab initio cluster study of the chemisorption of oxygen on an aluminium (111) surface Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties. 51: 243-254. DOI: 10.1080/13642818508240567 |
0.342 |
|
| 1985 |
Bagus PS, Nelin CJ, Bauschlicher CW, Laskowski BC, Seel M. Reply to the comment on ‘‘A proposal for the proper use of pseudopotentials...’’ by Igel‐Mann and Stoll Journal of Chemical Physics. 83: 914-915. DOI: 10.1063/1.449461 |
0.356 |
|
| 1985 |
Bauschlicher CW, Nelin CJ, Bagus PS. Transition metal oxides: CrO, MoO, NiO, PdO, AgO Journal of Chemical Physics. 82: 3265-3276. DOI: 10.1063/1.448224 |
0.385 |
|
| 1985 |
Bagus PS, Hermann K. Origin of lone pair binding energy shifts in photoemission from adsorbed molecules: CSOV analysis for the Cu5CO cluster Applications of Surface Science. 22: 444-451. DOI: 10.1016/0378-5963(85)90075-3 |
0.3 |
|
| 1985 |
Parmigiani F, Kay E, Bagus PS, Nelin CJ. Core binding energies for clusters deposited on different insulating substrates: esca spectra and theoretical electronic structure studies Journal of Electron Spectroscopy and Related Phenomena. 36: 257-267. DOI: 10.1016/0368-2048(85)80023-2 |
0.377 |
|
| 1985 |
Bagus PS, Neun CJ, Bauschlicher CW. Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters Surface Science. 156: 615-622. DOI: 10.1016/0039-6028(85)90232-8 |
0.367 |
|
| 1985 |
Bagus PS, Hermann K, Avouris P, Rossi AR, Prince KC. Chemical bonding effects in the inverse photoemission spectra of chemisorbed CO Chemical Physics Letters. 118: 311-315. DOI: 10.1016/0009-2614(85)85322-7 |
0.441 |
|
| 1985 |
Bagus PS, Müller W. The origin of the shift in the CO vibration of chemisorbed CO: Cluster model studies for CO / Cu(100) Chemical Physics Letters. 115: 540-544. DOI: 10.1016/0009-2614(85)85189-7 |
0.371 |
|
| 1984 |
Batra IP, Bagus PS, Hermann K. Theoretical study of the adsorption of oxygen on Si(100) Journal of Vacuum Science and Technology. 2: 1075-1078. DOI: 10.1116/1.572658 |
0.369 |
|
| 1984 |
Bagus PS, Nelin CJ, Bauschlicher CW. The nature of the metal–CO interaction and bonding Journal of Vacuum Science and Technology. 2: 905-909. DOI: 10.1116/1.572546 |
0.393 |
|
| 1984 |
Bauschlicher CW, Bagus PS. Origin of the coverage-dependent vibrational shift for O on Ni(100) Physical Review Letters. 52: 200-203. DOI: 10.1103/Physrevlett.52.200 |
0.314 |
|
| 1984 |
Hermann K, Bagus PS, Bauschlicher CW. Enhancement of the dynamical dipole moment in adsorbed molecules: Theoretical studies for CO/Cu(100) Physical Review B. 30: 7313-7316. DOI: 10.1103/Physrevb.30.7313 |
0.397 |
|
| 1984 |
Seel M, Bagus PS. Comment on "Energy-loss-spectroscopy studies on the adsorption of hydrogen on cleaved Si(111)-(2×1) surfaces" Physical Review B. 29: 1070-1071. DOI: 10.1103/Physrevb.29.1070 |
0.327 |
|
| 1984 |
Bagus PS, Bauschlicher CW, Nelin CJ, Laskowski BC, Seel M. A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption Journal of Chemical Physics. 81: 3594-3602. DOI: 10.1063/1.448107 |
0.388 |
|
| 1984 |
Bagus PS, Hermann K, Bauschlicher CW. On the nature of the bonding of lone pair ligands to a transition metal Journal of Chemical Physics. 81: 1966-1974. DOI: 10.1063/1.447818 |
0.4 |
|
| 1984 |
Bauschlicher CW, Bagus PS. The metal-carbonyl bond in Ni(CO) 4 and Fe(CO) 5 : A clear-cut analysis Journal of Chemical Physics. 81: 5889-5898. DOI: 10.1063/1.447589 |
0.35 |
|
| 1984 |
Bagus PS, Hermann K, Bauschlicher CW. A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3 Journal of Chemical Physics. 80: 4378-4386. DOI: 10.1063/1.447215 |
0.387 |
|
| 1984 |
Bauschlicher CW, Bagus PS. NiNO - A model for NO on a metal surface Journal of Chemical Physics. 80: 944-947. DOI: 10.1063/1.446752 |
0.393 |
|
| 1984 |
Laskowski BC, Bagus PS. Molecular orbital cluster model study of Cu(001)/Cl Surface Science. 138. DOI: 10.1016/0167-2584(84)90345-1 |
0.359 |
|
| 1984 |
Morawitz H, Bagus P. Excitonic fine structure of the arsenic K-edge in AsFn (n = 3,5,6) cage molecules Chemical Physics Letters. 107: 59-64. DOI: 10.1016/0009-2614(84)85356-7 |
0.356 |
|
| 1984 |
Nelin CJ, Bagus PS, Behm J, Brundle CR. Core level photoemission of the no dimer: Theory and Experimental realization for NO/Ag(111) Chemical Physics Letters. 105: 58-63. DOI: 10.1016/0009-2614(84)80414-5 |
0.358 |
|
| 1983 |
Bagus PS, Nelin CJ, Bauschlicher CW. Bonding of CO to metal surfaces: A new interpretation Physical Review B. 28: 5423-5438. DOI: 10.1103/Physrevb.28.5423 |
0.331 |
|
| 1983 |
Seel M, Bagus PS. Ab initio cluster study of the interaction of fluorine and chlorine with the Si(111) surface Physical Review B. 28: 2023-2038. DOI: 10.1103/Physrevb.28.2023 |
0.324 |
|
| 1983 |
Bagus PS, Nelin CJ, Bauschlicher CW. On the low-lying states of CuO Journal of Chemical Physics. 79: 2975-2981. DOI: 10.1063/1.446126 |
0.328 |
|
| 1983 |
Bagus PS, Schaefer HF, Bauschlicher CW. The convergence of the cluster model for the study of chemisorption: Be36H Journal of Chemical Physics. 78: 1390-1395. DOI: 10.1063/1.444880 |
0.389 |
|
| 1983 |
Bagus PS, Batra IP, Bauschlicher CW, Broer R. Theoretical Calculation of Vibrations of Adsorbed Species Journal of Electron Spectroscopy and Related Phenomena. 29: 225-232. DOI: 10.1016/0368-2048(83)80066-8 |
0.43 |
|
| 1983 |
Bauschlicher CW, Bagus PS, Nelin CJ. On the nature of the low-lying states of TiO Chemical Physics Letters. 101: 229-234. DOI: 10.1016/0009-2614(83)87003-1 |
0.336 |
|
| 1983 |
Bauschlicher CW, Bagus PS, Nelin CJ. Charging and hybridization in the finite cluster model Chemical Physics Letters. 98: 439-443. DOI: 10.1016/0009-2614(83)80083-9 |
0.33 |
|
| 1983 |
Habitz P, Bagus P, Siegbahn P, Clementi E. Electronic correlation contribution to the three-body potentials for water trimers International Journal of Quantum Chemistry. 23: 1803-1806. DOI: 10.1002/Qua.560230509 |
0.311 |
|
| 1982 |
Conde Gd, Bagus PS, Novaro O. Some comments on the stability of Cu 3 : Ab initio self-consistent-field molecular-orbital calculations Physical Review B. 25: 7843-7845. DOI: 10.1103/Physrevb.25.7843 |
0.31 |
|
| 1982 |
Conde Gd, Bagus PS, Novaro O. Diatomic molecule of copper. An all-electron ab initio self-consistent-field-configuration-interaction study of Cu 2 Physical Review A. 26: 3653-3655. DOI: 10.1103/Physreva.26.3653 |
0.316 |
|
| 1982 |
Ågren H, Roos BO, Bagus PS, Gelius U, Malmquist P, Svensson S, Maripuu R, Siegbahn K. Multiple excitations and charge transfer in the ESCA N1s (NO2) spectrum of paranitroaniline. A theoretical and experimental study The Journal of Chemical Physics. 77: 3893-3901. DOI: 10.1063/1.444343 |
0.323 |
|
| 1982 |
Bauschlicher CW, Bagus PS, Cox BN. On hybridization and bonding in the alkaline earths: Be, Mg, and Ca Journal of Chemical Physics. 77: 4032-4038. DOI: 10.1063/1.444313 |
0.326 |
|
| 1982 |
Björkman C, Bagus PS. The potential surface of NCNO Journal of Chemical Physics. 76: 3111-3118. DOI: 10.1063/1.443353 |
0.348 |
|
| 1982 |
Bauschlicher CW, Bagus PS. Mixed basis set calculations for atomic hydrogen on beryllium(0001) Chemical Physics Letters. 90: 355-358. DOI: 10.1016/0009-2614(82)83068-6 |
0.372 |
|
| 1981 |
Bagus PS, Williams AR. Electronic structure theory Ibm Journal of Research and Development. 25: 793-810. DOI: 10.1147/Rd.255.0793 |
0.343 |
|
| 1981 |
Hermann K, Bagus PS, Brundle CR, Menzel D. Adsorption of molecular nitrogen on nickel. I. Cluster-model theoretical studies Physical Review B. 24: 7025-7040. DOI: 10.1103/Physrevb.24.7025 |
0.304 |
|
| 1981 |
Seel M, Bagus PS. Adsorption and surface penetration of atomic hydrogen at the open site of Si(111): An ab initio cluster-model study Physical Review B. 23: 5464-5471. DOI: 10.1103/Physrevb.23.5464 |
0.339 |
|
| 1981 |
Bagus PS, Seel M. Molecular-orbital cluster-model study of the core-level spectrum of CO adsorbed on copper Physical Review B. 23: 2065-2075. DOI: 10.1103/Physrevb.23.2065 |
0.341 |
|
| 1981 |
Bagus PS, Björkman C. Electronic structure of transition-metal hydrides: NiH and PdH Physical Review A. 23: 461-472. DOI: 10.1103/Physreva.23.461 |
0.312 |
|
| 1981 |
Bagus PS, Roos BO. Bonding and backbonding in NiCO: A MCSCF study The Journal of Chemical Physics. 75: 5961-5962. DOI: 10.1063/1.442053 |
0.359 |
|
| 1981 |
Bauschlicher CW, Bagus PS, Yarkony DR, Lengsfield BH. A hybrid method for improving MCSCF convergence The Journal of Chemical Physics. 74: 3965-3970. DOI: 10.1063/1.441575 |
0.3 |
|
| 1981 |
Koch EE, Iwan M, Hermann K, Bagus PS. 3d-Valence orbital structure of Zn-phthalocyanine; results from photoemission experiments and cluster calculations Chemical Physics. 59: 249-256. DOI: 10.1016/0301-0104(81)85168-3 |
0.389 |
|
| 1981 |
Agren H, Bagus PS, Roos BO. Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O+2 Chemical Physics Letters. 82: 505-510. DOI: 10.1016/0009-2614(81)85429-2 |
0.309 |
|
| 1981 |
Bagus PS, Roos BO. On the ordering of the ionization energies in N2 Chemical Physics Letters. 82: 158-161. DOI: 10.1016/0009-2614(81)85128-7 |
0.314 |
|
| 1980 |
Bagus PS, Hermann K, Seel M. BONDING AND PHOTOEMISSION OF CHEMISORBED MOLECULES: MOLECULAR ORBITAL CLUSTER MODEL THEORY Journal of Vacuum Science &Amp; Technology. 18: 435-452. DOI: 10.1116/1.570760 |
0.316 |
|
| 1980 |
Broughton JQ, Bagus PS. A study of madelung potential effects in the ESCA spectra of the metal oxides Journal of Electron Spectroscopy and Related Phenomena. 20: 261-280. DOI: 10.1016/0368-2048(80)85023-7 |
0.357 |
|
| 1980 |
Bagus PS, Brundle CR, Hermann K, Menzel D. Photoemission and theoretical studies of the electronic structure of molecular nitrogen on nickel Journal of Electron Spectroscopy and Related Phenomena. 20: 253-258. DOI: 10.1016/0368-2048(80)85021-3 |
0.311 |
|
| 1980 |
Bagus PS, Bauschlicher CW. Core binding-energy shifts for free negative ions of oxygen: O0 to O2− Journal of Electron Spectroscopy and Related Phenomena. 20: 183-190. DOI: 10.1016/0368-2048(80)85015-8 |
0.326 |
|
| 1980 |
Broughton JQ, Bagus PS. ΔSCF calculations of free atom—ion shifts Journal of Electron Spectroscopy and Related Phenomena. 20: 127-148. DOI: 10.1016/0368-2048(80)85012-2 |
0.384 |
|
| 1979 |
Bagus PS, Hermann K. Satellite structure of the core level spectrum of CO adsorbed on nickel surfaces: Model studies Surface Science. 89: 588-595. DOI: 10.1016/0039-6028(79)90640-X |
0.413 |
|
| 1978 |
Bauschlicher CW, Bagus PS, Schaefer HF. Model study in chemisorption: molecular orbital cluster theory for atomic hydrogen on be(0001) Ibm Journal of Research and Development. 22: 213-234. DOI: 10.1147/Rd.223.0213 |
0.372 |
|
| 1978 |
Pacansky J, Dalal NS, Bagus PS. SCF ab-initio ground state potential energy surfaces for HCN and HCN- Chemical Physics. 32: 183-187. DOI: 10.1016/0301-0104(78)87050-5 |
0.375 |
|
| 1977 |
Hermann K, Bagus PS. Binding and energy-level shifts of carbon monoxide adsorbed on nickel: Model studies Physical Review B. 16: 4195-4208. DOI: 10.1103/Physrevb.16.4195 |
0.446 |
|
| 1977 |
Bagus PS, Viinikka E. Origin of satellite structure in the valence x-ray photoelectron spectrum of CO: A theoretical study Physical Review A. 15: 1486-1496. DOI: 10.1103/Physreva.15.1486 |
0.383 |
|
| 1977 |
Bagus PS, Pacansky J, Wahlgren U. Force constants for the symmetric stretch motions of acetylene: Accurate ab initio calculations Journal of Chemical Physics. 67: 618-623. DOI: 10.1063/1.434864 |
0.326 |
|
| 1977 |
Conde GPd, Bagus PS, CWB. Ab initio SCF MO calculations on the CH3Br molecule Theoretical Chemistry Accounts. 45: 121-126. DOI: 10.1007/Bf00552546 |
0.341 |
|
| 1976 |
Bauschlicher CW, Bender CF, Schaefer HF, Bagus PS. Chemisorption and the properties of metal clusters Chemical Physics. 15: 227-235. DOI: 10.1016/0301-0104(76)80155-3 |
0.38 |
|
| 1976 |
Bagus PS, Hermann K. Analysis of energy level shifts in the photoemission spectra of adsorbed molecules: CO on Ni Solid State Communications. 20: 5-8. DOI: 10.1016/0038-1098(76)91685-9 |
0.307 |
|
| 1976 |
Mehta M, Fadley C, Bagus P. Photoelectron peak intensities and atom/ion overlaps: An analysis of various approximations Chemical Physics Letters. 37: 454-459. DOI: 10.1016/0009-2614(76)85012-9 |
0.339 |
|
| 1976 |
Hermann K, Bagus PS. Hartree-Fock study of the interaction potential of He and Cl+ Chemical Physics Letters. 44: 25-29. DOI: 10.1016/0009-2614(76)80401-0 |
0.395 |
|
| 1975 |
Pacansky J, Wahlgren U, Bagus PS. SCF ab‐initio ground state energy surfaces for CO2 and CO2− Journal of Chemical Physics. 62: 2740-2744. DOI: 10.1063/1.430807 |
0.36 |
|
| 1975 |
Bagus PS, Liu B, Liskow DH, Schaefer HFI. Electron correlation and the reality of xenon difluoride Journal of the American Chemical Society. 97: 7216-7219. DOI: 10.1021/Ja00858A003 |
0.315 |
|
| 1975 |
Bagus PS, Bennett BI. Singlet–triplet splittings as obtained from the Xα-scattered wave method: A theoretical analysis International Journal of Quantum Chemistry. 9: 143-148. DOI: 10.1002/Qua.560090114 |
0.302 |
|
| 1974 |
Bagus PS, Schrenk M, Davis DW, Shirley DA. Anomalous multiplet-splitting intensity ratios in K -level x-ray photoemission spectra of NO and O 2 Physical Review A. 9: 1090-1096. DOI: 10.1103/Physreva.9.1090 |
0.303 |
|
| 1974 |
Cambray J, Gasteiger J, Streitwieser A, Bagus PS. Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics Journal of the American Chemical Society. 96: 5978-5984. DOI: 10.1021/Ja00826A004 |
0.305 |
|
| 1974 |
Batra IP, Bagus PS, Clementi E, Seki H. Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone Theoretica Chimica Acta. 32: 279-293. DOI: 10.1007/Bf00526864 |
0.359 |
|
| 1974 |
BATRA IP, BAGUS PS, CLEMENTI E, SEKI H. ChemInform Abstract: AB INITIO CALCULATIONS FOR THE ELECTRONIC STRUCTURE OF CARBAZOLE AND 2,4,7-TRINITROFLUORENONE Chemischer Informationsdienst. 5: no-no. DOI: 10.1002/Chin.197417088 |
0.342 |
|
| 1973 |
Bagus PS, Bauche J. Evaluation of the Orbit-Dependent Hyperfine Constants of the 2 p -Series Atoms from Multiconfiguration Hartree-Fock Wave Functions Physical Review A. 8: 734-741. DOI: 10.1103/Physreva.8.734 |
0.356 |
|
| 1973 |
Schwenzer GM, Liskow DH, Schaefer HF, Bagus PS, Liu B, McLean AD, Yoshimine M. Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case Journal of Chemical Physics. 58: 3181-3184. DOI: 10.1063/1.1679639 |
0.339 |
|
| 1973 |
Bagus PS, Schaefer HF. 7Σ+ and 7Π states of manganese hydride Journal of Chemical Physics. 58: 1844-1848. DOI: 10.1063/1.1679441 |
0.374 |
|
| 1973 |
Bagus PS, Krauss M, LaVilla RE. The threshold region of the methane carbon K-absorption spectrum Chemical Physics Letters. 23: 13-17. DOI: 10.1016/0009-2614(73)89551-X |
0.307 |
|
| 1973 |
Bagus P, Batra I, Clementi E. Carbazole and trinitrofluorenone: an ab initio investigation of ionization potentials, electron affinities and excited states Chemical Physics Letters. 23: 305-310. DOI: 10.1016/0009-2614(73)85083-3 |
0.385 |
|
| 1972 |
Green S, Bagus PS, Liu B, McLean AD, Yoshimine M. Calculated Potential-Energy Curves for CH + Physical Review A. 5: 1614-1618. DOI: 10.1103/Physreva.5.1614 |
0.316 |
|
| 1972 |
Bagus PS, Schaefer HF. Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion Journal of Chemical Physics. 56: 224-226. DOI: 10.1063/1.1676850 |
0.365 |
|
| 1971 |
Bagus PS, Schaefer HF. Direct Near‐Hartree–Fock Calculations on the 1s Hole States of NO+ Journal of Chemical Physics. 55: 1474-1475. DOI: 10.1063/1.1676248 |
0.32 |
|
| 1970 |
Freeman AJ, Mallow JV, Bagus PS. Hyperfine Interactions in the 5d Transition Series Journal of Applied Physics. 41: 1321-1322. DOI: 10.1063/1.1658922 |
0.306 |
|
| 1969 |
Fadley CS, Shirley DA, Freeman AJ, Bagus PS, Mallow JV. Multiplet Splitting of Core-Electron Binding Energies in Transition-Metal Ions Physical Review Letters. 23: 1397-1401. DOI: 10.1103/Physrevlett.23.1397 |
0.336 |
|
| Show low-probability matches. |
