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11. Elemental Two-Dimensional Materials Beyond Graphene
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Udo Schwingenschlögl
Abstract
This review article summarizes a few of the papers presented during Symposium II of the International Conference of Pure and Applied Chemistry in July 2016. Properties of monolayers of silicene are first addressed, followed by multilayer silicene and, at the end, a discussion on germanene.
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Abstract
This review article summarizes a few of the papers presented during Symposium II of the International Conference of Pure and Applied Chemistry in July 2016. Properties of monolayers of silicene are first addressed, followed by multilayer silicene and, at the end, a discussion on germanene.
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Kapitel in diesem Buch
- Frontmatter i
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) v
- Contents vii
- List of contributing authors xi
- 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics 1
- 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system 23
- 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ 71
- 4. Analytical Solution of Pantograph Equation with Incommensurate Delay 93
- 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives 117
- 6. Mechanism of nucleophilic substitution reactions of 4-(4’-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile 153
- 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins 163
- 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters 173
- 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station 191
- 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 205
- 11. Elemental Two-Dimensional Materials Beyond Graphene 219
- Index 229
Kapitel in diesem Buch
- Frontmatter i
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) v
- Contents vii
- List of contributing authors xi
- 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics 1
- 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system 23
- 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ 71
- 4. Analytical Solution of Pantograph Equation with Incommensurate Delay 93
- 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives 117
- 6. Mechanism of nucleophilic substitution reactions of 4-(4’-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile 153
- 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins 163
- 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters 173
- 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station 191
- 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 205
- 11. Elemental Two-Dimensional Materials Beyond Graphene 219
- Index 229
