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Inorganic Chemistry, ISSN 0020-1669, 12/2006, Volume 45, Issue 26, pp. 10576 - 10584
We present a combined density functional theory (DFT)/time-dependent density functional theory (TDDFT) study of the geometry, electronic structure, and... 
FLUORESCENT COPPER(I) COMPLEXES | PHOTOLUMINESCENCE PROPERTIES | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | CRYSTAL-STRUCTURE | AB-INITIO | IODIDE-PYRIDINE | PHOTOPHYSICS | STRUCTURAL MOTIFS | DIYNYL COMPLEXES | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, 12/2019, Volume 52, Issue 24, p. 245003
Journal Article
Physical Review C - Nuclear Physics, ISSN 0556-2813, 02/2015, Volume 91, Issue 2
We report a systematic study of nuclear matrix elements (NMEs) in neutrinoless double-beta decays with a state-of-the-art beyond-mean-field covariant density... 
PHYSICS, NUCLEAR | STATES | MASS
Journal Article
Coordination Chemistry Reviews, ISSN 0010-8545, 12/2015, Volume 304-305, pp. 166 - 178
•Density-based indexes and TD-DFT.•Excited state nature.•Measure of CT.•Follow ES evolution. The recent advances in the development and application of... 
Excited states exploration | ESPT | Density-based indexes | Charge transfer | TD-DFT | DESIGN | EFFICIENT SENSITIZER | ELECTRON-DONORS | CHEMISTRY, INORGANIC & NUCLEAR | DYE | SENSITIZED SOLAR-CELLS | NONLINEAR-OPTICAL PROPERTIES | PI-SPACERS | CHARGE-TRANSFER | INSIGHTS | Density functionals | Drug discovery | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 03/2013, Volume 52, Issue 5, pp. 2769 - 2778
Formation of hyperstoichiometric uranium dioxide, UO2+x , derived from the fluorite structure was investigated by means of density functional theory (DFT)... 
POINT-DEFECTS | AUGMENTED-WAVE METHOD | PHOTOELECTRON-SPECTRA | CUBOCTAHEDRAL OXYGEN CLUSTERS | X-RAY | TOTAL-ENERGY CALCULATIONS | OXIDES | BASIS-SET | URANIUM-DIOXIDE | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR | Condensed Matter | Materials Science | Physics
Journal Article
Astronomy and Astrophysics, ISSN 0004-6361, 12/2018, Volume 620, p. A105
Context. X-ray observations of soft X-ray transients in quiescence suggest the existence of heat sources in the crust of accreted neutron stars. Heat is... 
Dense matter | Accretion | Abundances | Stars: neutron | Nucleosynthesis | Accretion disks | Equation of state | Nuclear reactions | equation of state | MASSES | GROUND-STATE | accretion, accretion disks | FIELD | MODEL | stars: neutron | INNER CRUST | nucleosynthesis | EQUATION-OF-STATE | dense matter | abundances | ASTRONOMY & ASTROPHYSICS | THERMAL STRUCTURE | nuclear reactions | PARAMETRIZATION | COLD | EMISSION
Journal Article
Reviews of Modern Physics, ISSN 0034-6861, 01/2008, Volume 80, Issue 1, pp. 3 - 60
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 09/2006, Volume 110, Issue 36, pp. 18007 - 18016
To gain a better understanding of the influence of ligand−surface interactions on nanocrystalline growth, periodic density functional theory calculations were... 
Density functionals | Nuclear magnetic resonance spectroscopy | Analysis
Journal Article
Advances in Physics, ISSN 0001-8732, 01/2019, Volume 68, Issue 1, pp. 1 - 47
Journal Article
Dalton Transactions, ISSN 1477-9226, 12/2014, Volume 44, Issue 4, pp. 1503 - 1515
Density functional theory (DFT) results on the geometry, energies and charges of selected Rh- beta -diketonato reactants, products and transition states are... 
Energy use | Mathematical analysis | Electronics | Grounds | Density functional theory | Ligands | Orientation | Isomers
Journal Article
Physica Scripta, ISSN 0031-8949, 05/2016, Volume 91, Issue 6, p. 63008
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining... 
fission barrier | covariant density functional theory | nuclear shape | HARTREE-BOGOLIUBOV THEORY | PHYSICS, MULTIDISCIPLINARY | SUPERHEAVY NUCLEI | SIGNATURE INVERSION | FISSION-BARRIERS | MEAN-FIELD-THEORY | REFLECTION ASYMMETRY | GROUND-STATE PROPERTIES | HEAVY-NUCLEI | ATOMIC-NUCLEI | DOUBLY ODD NUCLEI
Journal Article