Computational Sciences / / ed. by Ponnadurai Ramasami.

• Superior document: Title is part of eBook package: De Gruyter DG Plus eBook-Package 2017
• TeilnehmendeR: Akra, Bandyopadhyay.; Alcolea Palafox, Mauricio.; Bhalekar, Sachin.; Biswas Majee, Sutapa.; CHAKRABORTY, TANMOY.; Chooramun, Nitish.; Chowdhury, Suman.; Dhar, Namrata.; Galea, Ed.; Gbayo, K.; Hochlaf, Majdi.; Jana, Debnarayan.; Khairat, Toufik.; Komiha, Najia.; Lawrence, Peter.; Linguerri, Roberto.; Lobb, K.; Marakchi, Khadija.; Marcano, Emildo.; Ocaya, Richard .; Patade, Jayvant.; Salah, Mohammed .; Schwingenschlögl, Udo.
• MitwirkendeR: Angot, Thierry,; Bandyopadhyay, Arka,; Bhalekar, Sachin,; Biswas, Gopa Roy,; Chakraborty, Tanmoy,; Chooramun, N,; Chowdhury, Suman,; Dhar, Namrata,; Galea, E. R.,; Gbayo, K.,; Generosi, Amanda,; Isanbor, C.,; Jana, Debnarayan,; Khairat, Toufik,; Komiha, Najia,; Kumar, Ajay,; Lawrence, P. J.,; Lay, Guy Le,; Lobb, K.,; Majee, Sutapa Biswas,; Marakchi, Khadija,; Marcano, Emildo,; Morishita, Tetsuya,; Ocaya, R.O.,; Olivieri, Bruno,; Oloba-Whenu, O.,; Ottaviani, Carlo,; Paci, Barbara,; Padova, Paola De,; Palafox, M. Alcolea,; Patade, Jayvant,; Quaresima, Claudio,; Ranjan, Prabhat,; Salah, Mohammed,; Salomon, Eric,; Schwingenschlögl, Udo,; Spencer, Michelle J.S.,; Terblans, J.J.,; Voon, L. C. Lew Yan,; Zandvliet, Harold J.W.,; Zhu, Jiajie,
• HerausgeberIn: Ramasami, Ponnadurai,
• Place / Publishing House: Berlin ;, Boston : : De Gruyter, , [2017]; ©2017
• Year of Publication: 2017
• Language: English
• Physical Description: 1 online resource (XIII, 235 p.)

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.

Table of Contents

Frontmatter -- 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