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Inorganic Chemistry
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October 11, 2021
Computational and Spectroscopic Tools for the Detection of Bond Covalency in Pu(IV) Materials
Paul S Bagus, Bianca Schacherl, Tonya Vitova
Physical Chemistry Chemical Physics : PCCP
|
October 5, 2020
Limitations of the equivalent core model for understanding core-level spectroscopies
Paul S Bagus, Carmen Sousa, Francesc Illas
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
January 21, 2022
XPS binding energy shifts as a function of bond distances: a case study of CO
Paul S Bagus, Carmen Sousa, Francesc Illas
The Journal of Physical Chemistry. A
|
January 25, 2024
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
Carmen Sousa, Paul S Bagus, Francesc Illas
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
October 25, 2024
Multiplet XPS analysis of the Mn 2<i>p</i>for Mn<sub>3</sub>O<sub>4</sub>thin films
Jade Barreto, Paul S Bagus, Fernando Stavale
The Journal of Chemical Physics
|
November 19, 2005
The interaction of C6H6 and C6H12 with noble metal surfaces: electronic level alignment and the origin of the interface dipole
Paul S Bagus, Klaus Hermann, Christof Wöll
Physical Review Letters
|
August 23, 2002
Exchangelike effects for closed-shell adsorbates: interface dipole and work function
Paul S Bagus, Volker Staemmler, Christof Wöll
The Journal of Chemical Physics
|
October 27, 2016
Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO
Paul S Bagus, Carme Sousa, Francesc Illas
The Journal of Chemical Physics
|
June 8, 2015
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
Noèlia Pueyo Bellafont, Paul S Bagus, Francesc Illas
Physical Chemistry Chemical Physics : PCCP
|
January 9, 2015
Validation of Koopmans' theorem for density functional theory binding energies
Noèlia Pueyo Bellafont, Francesc Illas, Paul S Bagus
Page
of 4
Search research articles
Search
Showing results (1-10 of 38) with videos related to
Sort By:
Page
of 4
Inorganic Chemistry
|
October 11, 2021
Computational and Spectroscopic Tools for the Detection of Bond Covalency in Pu(IV) Materials
Paul S Bagus, Bianca Schacherl, Tonya Vitova
Physical Chemistry Chemical Physics : PCCP
|
October 5, 2020
Limitations of the equivalent core model for understanding core-level spectroscopies
Paul S Bagus, Carmen Sousa, Francesc Illas
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
January 21, 2022
XPS binding energy shifts as a function of bond distances: a case study of CO
Paul S Bagus, Carmen Sousa, Francesc Illas
The Journal of Physical Chemistry. A
|
January 25, 2024
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
Carmen Sousa, Paul S Bagus, Francesc Illas
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
October 25, 2024
Multiplet XPS analysis of the Mn 2<i>p</i>for Mn<sub>3</sub>O<sub>4</sub>thin films
Jade Barreto, Paul S Bagus, Fernando Stavale
The Journal of Chemical Physics
|
November 19, 2005
The interaction of C6H6 and C6H12 with noble metal surfaces: electronic level alignment and the origin of the interface dipole
Paul S Bagus, Klaus Hermann, Christof Wöll
Physical Review Letters
|
August 23, 2002
Exchangelike effects for closed-shell adsorbates: interface dipole and work function
Paul S Bagus, Volker Staemmler, Christof Wöll
The Journal of Chemical Physics
|
October 27, 2016
Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO
Paul S Bagus, Carme Sousa, Francesc Illas
The Journal of Chemical Physics
|
June 8, 2015
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
Noèlia Pueyo Bellafont, Paul S Bagus, Francesc Illas
Physical Chemistry Chemical Physics : PCCP
|
January 9, 2015
Validation of Koopmans' theorem for density functional theory binding energies
Noèlia Pueyo Bellafont, Francesc Illas, Paul S Bagus
Page
of 4