شیمی محاسباتی: کاربردها و فناوری های نوین ۲۰۲۱
Computational Chemistry: Applications and New Technologies 2021

1. Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019)

2. Contents

3. Corresponding authors

1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations

2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering

3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study

4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study

5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells

6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90

7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes

8 Review of research of nanocomposites based on graphene quantum dots

9 A computational study of the S_NAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine

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

11 Computational studies of biologically active alkaloids of plant origin: an overview

12 Investigating the biological actions of some Schiff bases using density functional theory study

13 Molecular mechanics approaches for rational drug design: forcefields and solvation models

17. Index