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Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2016, Volume 135, Issue 4, pp. 1 - 4
In this paper, we show that the diffusion Monte Carlo method is able to describe triple ionization energies with the participation of the core electrons. Some... 
Diffusion Monte Carlo | Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Kohn–Sham | Core electron | Atomic/Molecular Structure and Spectra | Hartree–Fock | Inorganic Chemistry | Triple ionization | Organic Chemistry | Hartree-Fock | APPROXIMATION | CHEMISTRY, PHYSICAL | Kohn-Sham | ATOMS | Ammonia | Monte Carlo method | Chemical properties | Ionization
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 11/2012, Volume 185, Issue 11, pp. 475 - 485
► DFT calculations resulted average error of 0.14 eV for VIP, and 0.4 for CEBE. ► The multiplet approximation (MA) resulted average error of 0.56 eV for core... 
Ionization energy | Core electron | Valence electron | Density functional theory | Excitation energy | C6H4SxNy | DENSITY | APPROXIMATION | SPECTROSCOPY | EXACT EXCHANGE | MODEL | SPECTRA
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 2019, Volume 97, Issue 10, pp. 697 - 703
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 11/2012, Volume 185, Issue 11, pp. 475 - 485
The vertical core- and valence-shell electron excitation and ionization energies of the three title molecules, 1-3, were calculated by density functional... 
Ionization energy | Core electron | Valence electron | Density functional theory | Excitation energy
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 04/2019, Volume 232, pp. 35 - 39
The structures of three nitrosamines in gas phase are optimized with various levels of theory available in the Gaussian program. For dimethylnitrosamine and... 
Photoelectron spectra | Nitrosamines | Vertical ionization energies | Structures | ESCA | Core-electron binding energies | IONIZATION ENERGIES | CORE | ACCURATE | PROCESSED MEAT-PRODUCTS | DFT CALCULATION | NUCLEAR-MAGNETIC-RESONANCE | ELECTRON BINDING-ENERGIES | SPECTROSCOPY | X-RAY | N,N-DIMETHYLNITROSAMINE | DENSITY-FUNCTIONAL THEORY
Journal Article
European Journal of Mass Spectrometry, ISSN 1751-6838, 12/2017, Volume 23, Issue 6, pp. 341 - 350
Journal Article
Chemical Physics, ISSN 0301-0104, 02/2009, Volume 356, Issue 1-3, pp. 195 - 198
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 05/2019, Volume 233, pp. 90 - 96
Embedded cluster models combined with wavefunction based quantum chemical ab initio methods were used to calculate the O1s and Mg1s, Mg2s, Mg2p core electron... 
Core electron binding energies | XPS | ΔSCF | MgO | Embedded cluster approach | Electron correlation effects | Ionization | Analysis | Force and energy
Journal Article
Collection of Czechoslovak Chemical Communications, ISSN 0010-0765, 06/2008, Volume 73, Issue 6-7, pp. 771 - 785
Journal Article
Pramana, ISSN 0304-4289, 11/2004, Volume 63, Issue 5, pp. 1063 - 1072
Three different types of ionization and excitation processes are studied in detail for the scattering of positronium (Ps) by the simplest alkali atom (Li)... 
Coulomb-Born | Coulomb wave function | continuum | Astrophysics | Ionization | positronium | core electrons | Physics, general | Physics | Astronomy | Continuum | Core electrons | Positronium | GROUND-STATE | PHYSICS, MULTIDISCIPLINARY | BORN APPROXIMATION | ionization | MODEL | ELECTRON-IMPACT | VANDERWAALS FORCE | DIFFERENTIAL CROSS-SECTIONS | POSITRONIUM-ATOM SCATTERING | H SCATTERING | HELIUM | NEGATIVE-ION
Journal Article
Physics Reports, ISSN 0370-1573, 1999, Volume 312, Issue 3, pp. 87 - 330
An overview is presented of the theory of X-ray Raman scattering. Second-order perturbation theory for the interaction between matter and light is used as a... 
HOLE DECAY SPECTRA | BORN-OPPENHEIMER APPROXIMATION | ABSORPTION FINE-STRUCTURE | EMISSION-SPECTRA | PHYSICS, MULTIDISCIPLINARY | TIME-DEPENDENT THEORY | K-SHELL EXCITATION | SURFACE CHEMICAL-BOND | CORE ELECTRON IONIZATION | MONOCHROMATIZED SYNCHROTRON RADIATION | LIFETIME-VIBRATIONAL INTERFERENCE
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 2000, Volume 107, Issue 2, pp. 155 - 161
In order to obtain chemical insight from shifts in core-ionization energies, ΔI, it is often desirable to separate the initial-state contribution, ΔV, from... 
Ionization energy | Initial-state effects | Extended Koopmans’ theorem | Ab initio theory | Extended Koopmans' theorem | ACIDS | BASICITIES | ab initio theory | EXTENSION | initial-state effects | PROTON AFFINITIES | POTENTIALS | MODEL | CORE-ELECTRON SPECTROSCOPY | extended Koopmans' theorem | SPECTROSCOPY | GAS-PHASE ACIDITIES | DONATING ABILITY | ionization energy | KOOPMANS THEOREM
Journal Article
Journal of Theoretical and Computational Chemistry, ISSN 0219-6336, 02/2013, Volume 12, Issue 1, pp. 1250096 - 1250097
Journal Article
Molecular Physics, ISSN 0026-8976, 10/2010, Volume 108, Issue 19-20, pp. 2459 - 2466
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 06/2013, Volume 188, pp. 62 - 70
Journal Article