Computational Sciences

Eleven carefully selected, peer-reviewed contributions from the Virtual Conference on Computational Science (VCCS-2016) are featured in this edited book of proceedings. VCCS-2016, an annual meeting, was held online from 1st to 31st August 2016. The theme of the conference was "Computational Thinking for the Advancement of Society" and it matched the paradigm shift in the way we think. VCCS-2016 was attended by 100 participants from 20 countries. The chapters reflect a wide range of fundamental and applied research applying computational methods. * Providing a thorough overview on computational sciences. * With contributions from the fields of computational chemistry, physics, engineering, etc. Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) Contents List of contributing authors 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ 4. Analytical Solution of Pantograph Equation with Incommensurate Delay 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives 6. Mechanism of nucleophilic substitution reactions of 4-(4’-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station 10. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface 11. Elemental Two-Dimensional Materials Beyond Graphene Index A virtual conference on computational science (VCCS-2016) was organized online from 1 to 31 August 2016. This was the fourth 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 30 presentations for the virtual conference with 100 participants from 20 countries. This book is a collection of the eleven accepted manuscripts. These manuscripts cover a range of topics from fundamental to applied science using computational methods, adding to the literature and useful as references