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 Thi...

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