Computational Sciences.
Ramasami, Ponnadurai.
Computational Sciences. - 1st ed. - 1 online resource (250 pages)
Intro -- 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.
9783110467215
Engineering-Data processing.
Research-Data processing.
Computer science.
Electronic books.
TA345 .C667 2017
Computational Sciences. - 1st ed. - 1 online resource (250 pages)
Intro -- 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.
9783110467215
Engineering-Data processing.
Research-Data processing.
Computer science.
Electronic books.
TA345 .C667 2017