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Nuclear Inst. and Methods in Physics Research, A, ISSN 0168-9002, 2009, Volume 601, Issue 1, pp. 139 - 150
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, 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
Langmuir, ISSN 0743-7463, 04/2013, Volume 29, Issue 15, pp. 4782 - 4788
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2016, Volume 138, Issue 22, pp. 6912 - 6915
Journal Article
Journal of Luminescence, ISSN 0022-2313, 05/2018, Volume 197, pp. 228 - 232
An empirical equation is introduced to calculate the absorption/excitation energy of Bi3+ pairs in oxidic compounds from the knowledge of their crystal... 
Charge transfer | Pairs | Bi3 | HOST LATTICE | STATES | BI-3 | ION | 4F-ELECTRON BINDING-ENERGIES | OPTICS | DEPENDENCE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2017, Volume 147, Issue 4, p. 044108
A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green's function (MBGF) theory is presented in... 
CONFIGURATION-INTERACTION METHOD | PERTURBATION-THEORY | SHELL IONIZATION ENERGIES | ELECTRON-BINDING ENERGIES | QUANTUM-CHEMISTRY | PROPAGATOR THEORY CALCULATIONS | COUPLED-CLUSTER METHOD | PHOTOELECTRON-SPECTRUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GW-METHOD | KOOPMANS THEOREM
Journal Article
Journal of Luminescence, ISSN 0022-2313, 12/2017, Volume 192, pp. 397 - 403
Luminescent properties of BaHfO3:Eu codoped with Y3+ and La3+ were investigated. It was found that the codopants influence the location of Eu3+ in the host... 
STATES | HOST | 4F-ELECTRON BINDING-ENERGIES | INORGANIC-COMPOUNDS | CUBIC BAHFO3 | BAND | OPTICS | 1ST PRINCIPLES
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 24, p. 241729
Applications of inorganic scintillators—activated with lanthanide dopants, such as Ce and Eu—are found in diverse fields. As a strict requirement to exhibit... 
TRIVALENT LANTHANIDES | CE3 | AUGMENTED-WAVE METHOD | SINGLE-CRYSTAL | LUMINESCENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 4F-ELECTRON BINDING-ENERGIES | 5D-LEVEL ENERGIES | PEROVSKITES | CRYSTALLINE ENVIRONMENT | DIELECTRIC-BREAKDOWN | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Luminescence, ISSN 0022-2313, 04/2017, Volume 184, pp. 221 - 231
This paper provides an overview and interpretation of the spectroscopic data of the Bi3+ activator ion in 117 different inorganic compounds. The energies of... 
Metal-to-metal charge transfer | Chemical shift | Electronic structure | Bi3 | Electron binding energies | HOST LATTICE | OPTICAL-PROPERTIES | LUMINESCENCE PROPERTIES | EXCITED-STATE STRUCTURE | PHOTOLUMINESCENCE PROPERTIES | LANTHANIDE IMPURITIES | ALKALI-HALIDE CRYSTALS | PERSISTENT LUMINESCENCE | TRANSITION-METAL | OPTICS | M M PB2
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2015, Volume 119, Issue 12, pp. 6785 - 6792
Photoluminescence properties of Ce-doped Sr3Al2O5Cl2 crystals prepared by a solid-state reaction method are first investigated with excitation energies in the... 
AUGMENTED-WAVE METHOD | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | 4F-ELECTRON BINDING-ENERGIES | BAND-GAP | LIGHT-EMITTING-DIODES | CE3 | PHOSPHOR | LUMINESCENCE | CORE POTENTIALS | INORGANIC-COMPOUNDS | 5D TRANSITIONS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 39, pp. 26986 - 26995
A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of -OH, -OOH... 
DENSITY FUNCTIONALS | TRANSITION-ELEMENTS | ELECTRON-BINDING ENERGIES | ION BATTERIES | ALKALI-METAL | CLUSTERS | BUILDING-BLOCKS | STABILITY | AB-INITIO | MAIN-GROUP | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2017, Volume 19, Issue 39, pp. 26986 - 26995
A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of -OH, -OOH... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2019, Volume 40, Issue 26, pp. 2293 - 2300
A superhalogen F@C20(CN)20 and a corresponding Brønsted superacid were designed and investigated on DFT and DLPNO‐CCSD(T) levels of theory. Calculated... 
DLPNO‐CCSD(T) | superacid | superhalogen | DODECAHEDRANE | ELECTRON-BINDING ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | DFT | ORBITAL COUPLED-CLUSTER | DLPNO-CCSD(T) | BRONSTED SUPERACIDS | STABILITIES | GAS-PHASE | ATOMS | BASIS-SETS | AFFINITIES
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2015, Volume 17, Issue 29, pp. 19058 - 19078
Energy level schemes are an essential tool for the description and interpretation of atomic spectra. During the last 40 years, several empirical methods and... 
Thermodynamics | Lanthanoid Series Elements - chemistry | Models, Chemical | Luminescence
Journal Article
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 06/2013, Volume 25, Issue 22, p. 225501
The vacuum referred binding energies of electrons in divalent and trivalent lanthanide impurity states and host band states in the rare earth (RE = La, Gd, Y,... 
PHYSICS, CONDENSED MATTER | SINGLE-CRYSTALS | EU3 | VUV EXCITATION | PHOTOLUMINESCENCE PROPERTIES | PHOSPHORS | LU0.8SC0.2BO3 HOST | LUMINESCENCE PROPERTIES | 4F-ELECTRON BINDING-ENERGIES | BAND-GAP | PHOTOELECTRON-SPECTROSCOPY
Journal Article
CHEMISTRY OF MATERIALS, ISSN 0897-4756, 06/2015, Volume 27, Issue 11, pp. 3946 - 3956
A combination of structural, physical, and computational techniques including powder X-ray and neutron diffraction, SQUID magnetometry, electrical and thermal... 
THIN-FILMS | ELECTRON-BINDING ENERGIES | ENVIRONMENTS | CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | NEUTRON-DIFFRACTION | TIN | CHEMISTRY, PHYSICAL | SULFUR | PENTLANDITE | EFFICIENCY | WAVE BASIS-SET | Inorganic chemistry | Chemical Sciences
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2015, Volume 11, Issue 4, pp. 1595 - 1606
Electron binding energies are evaluated as differences in total energy between the N- and (N +/- 1)-electron systems calculated by the nth-order Moller-Plesset... 
PERTURBATION-THEORY | SHELL IONIZATION ENERGIES | ELECTRON-BINDING ENERGIES | EXCITATION-ENERGIES | QUASI-PARTICLE THEORY | PROPAGATOR THEORY CALCULATIONS | 3RD-ORDER | PHOTOELECTRON-SPECTRUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COUPLED-CLUSTER CALCULATIONS | KOOPMANS THEOREM
Journal Article