Density Functional Theory : Advances in Applications.

Intro -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds -- 4. γ-Al&lt -- sub&gt -- 2&lt -- /sub&gt -- O&lt -- sub&gt -- 3&lt -- /sub&gt -- :Ce&lt -- sup&gt -- 3+&lt -- /sup&gt -- Cu&lt -- sup&gt -- 2+&lt -- /sup&gt -- as a phosphor material -- DFT+U and experimental approach -- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer -- 6. DFT studies on storage and adsorption capacities of gases on MOFs -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations -- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods -- 9. Complexes between core-modified porphyrins ZnP(X)&lt -- sub&gt -- 4&lt -- /sub&gt -- (X = P and S) and small semiconductor nanoparticle Zn&lt -- sub&gt -- 6&lt -- /sub&gt -- S&lt -- sub&gt -- 6&lt -- /sub&gt -- : are they possible? -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers -- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods -- Index.

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