List of Contributing authors

Chapters in this book

1. Frontmatter I
2. Preface V
3. Contents VII
4. List of Contributing authors XIII
5. 1. Optical properties of monolayer BeC under an external electric field: A DFT approach 1
6. 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus 19
7. 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds 33
8. 4. γ-Al₂O₃:Ce³⁺Cu²⁺ as a phosphor material; DFT+U and experimental approach 49
9. 5. A DFT perspective analysis of optical properties of defected germanene mono-layer 65
10. 6. DFT studies on storage and adsorption capacities of gases on MOFs 83
11. 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations 113
12. 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 123
13. 9. Complexes between core-modified porphyrins ZnP(X)₄ (X = P and S) and small semiconductor nanoparticle Zn₆S₆: are they possible? 135
14. 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers 147
15. 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 193
16. Index 229