A Combined Density Functional Theory and Spectrophotometry Study of the Bonding Interactions of [NpO2·M]4+ Cation-Cation Complexes.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.6b02369
Abstract: The equilibrium constants for [NpO2·M]4+ (M = Al3+, In3+, Sc3+, Fe3+) in μ = 10 M nitric acid and [NpO2·Ga]4+ in μ = 10 M hydrochloric acid media have been determined. The trend in the… read more here.
Keywords: density functional; cation; theory spectrophotometry; combined density ... See more keywords
Combined density functional and algebraic-diagrammatic construction approach for accurate excitation energies and transition moments.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00391
Abstract: A composite of the time-dependent density functional theory (TDDFT) and the second-order algebraic-diagrammatic construction [ADC(2)] approach is presented for the efficient calculation of spectral properties of molecules. Our method can be regarded as a new… read more here.
Keywords: density functional; combined density; algebraic diagrammatic; approach ... See more keywords