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

Abstract

A virtual conference on computational science (VCCS-2019) was organized online from 1 to 31 August 2019. This was the seventh virtual conference which was started in 2013. The month of August was chosen to commemorate the birth anniversary of Erwin Schrödinger, the father of quantum mechanics, on 12 August. There were 40 presentations for the virtual conference with 110 participants from 25 countries. A secured platform was used for virtual interactions of the participants. After the virtual conference, there was a call for full papers to be considered for publication in the conference proceedings. Manuscripts were received and they were processed and reviewed as per the policy of De Gruyter. This book is a collection of the thirteen accepted manuscripts based on the use of computational chemistry methods. These manuscripts cover a range of topics from fundamental to applied science. Parlak et al investigated the structural and spectroscopic properties of 3-halogenobenzaldehydes using DFT and TDDFT simulations. Francis and Govender studied photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering. Sekar et al explored fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor using DFT, TDDFT and nonlinear optical methods. Sekar and Shinde did comparative studies of the ESIPT and azo-hydrazone tautomerism in naphthalene based fluorescent acid azo dyes by DFT computations. Olasegun et al examined the efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells. Oluwasegun et al analysed the inhibitory potential of the oxypeucedanin, which has anti-tumour activity against human prostate carcinoma DU145 cells, by computation docking studies. Ambrose et al provides a mechanistic insight into interactions between thiazolidinedones derivatives and PTP-1B through combination of three dimensional quantity structural-activity relationship and molecular docking. Kuznetsov reviewed research of nanocomposites based on graphene quantum dots. Oloba-Whenu et al studied the reaction of 3,5-dinitroethoxypyridine and 3,5-dinitromethoxypyridine with piperidine using DFT method. Alabi et al synthesised, characterized and 1,3-bis [(E)-furan-2-yl) methylene] urea and 1,3-bis [(E)-furan-2-yl) methylene] thiourea and they complemented the experimental research using DFT method. Bilonda and Mammino reports on the computational studies of biologically active alkaloids of plant origin. Yusuf et al investigated the biological actions of some Schiff bases using DFT method. Ntie-Kang reviewed molecular mechanics approaches for rational drug design with a special emphasis on the role of force fields and solvation models. I hope that these chapters will add to literature and they will be useful references for researchers.