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 Thi...

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Další autoři: 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, Ramasami, Ponnadurai (Editor), Salah, Mohammed, Schwingenschlögl, Udo
Médium: E-kniha
Jazyk:angličtina
Vydáno: Berlin ; Boston : De Gruyter, 2017
Témata:
Computer science.
Engineering > Data processing.
Research > Data processing.
Chemoinformatik.
Computerphysik.
Theoretische Chemie.
Theoretische Physik.
SCIENCE / Chemistry / General.
počítačová veda
chémia
ISBN:9783110467215
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Obsah:
  • 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 / Ocaya, R.O. / Terblans, J.J.
  • 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system / Chowdhury, Suman / Bandyopadhyay, Arka / Dhar, Namrata / Jana, Debnarayan
  • 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ / Khairat, Toufik / Salah, Mohammed / Marakchi, Khadija / Komiha, Najia
  • 4. Analytical Solution of Pantograph Equation with Incommensurate Delay / Patade, Jayvant / Bhalekar, Sachin
  • 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives / Palafox, M. Alcolea
  • 6. Mechanism of nucleophilic substitution reactions of 4-(4'-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile / Gbayo, K. / Isanbor, C. / Lobb, K. / Oloba-Whenu, O.
  • 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins / Majee, Sutapa Biswas / Biswas, Gopa Roy
  • 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1-7) Nanoalloy Clusters / Ranjan, Prabhat / Chakraborty, Tanmoy / Kumar, Ajay
  • 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station / Chooramun, N / Lawrence, P. J. / Galea, E. R.
  • 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 / Marcano, Emildo
  • 11. Elemental Two-Dimensional Materials Beyond Graphene / Schwingenschlögl, Udo / Zhu, Jiajie / Morishita, Tetsuya / Spencer, Michelle J.S. / Padova, Paola De / Generosi, Amanda / Paci, Barbara / Ottaviani, Carlo / Quaresima, Claudio / Olivieri, Bruno / Salomon, Eric / Angot, Thierry / Lay, Guy Le / Zandvliet, Harold J.W. / Voon, L. C. Lew Yan
  • Index

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