Index

Chapters in this book

1. Frontmatter I
2. Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
3. Contents VII
4. Corresponding authors XIII
5. 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
6. 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
7. 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
8. 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
9. 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
10. 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
11. 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
12. 8 Review of research of nanocomposites based on graphene quantum dots 135
13. 9 A computational study of the S_NAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
14. 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
15. 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
16. 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
17. 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
18. Index 255