Buch, Englisch, 597 Seiten, Format (B × H): 160 mm x 241 mm, Gewicht: 1068 g
Reihe: Challenges and Advances in Computational Chemistry and Physics
Buch, Englisch, 597 Seiten, Format (B × H): 160 mm x 241 mm, Gewicht: 1068 g
Reihe: Challenges and Advances in Computational Chemistry and Physics
ISBN: 978-1-4020-5371-9
Verlag: Springer Netherlands
Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Zielgruppe
Professional/practitioner
Autoren/Hrsg.
Fachgebiete
- Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
- Naturwissenschaften Chemie Analytische Chemie
- Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
- Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
- Technische Wissenschaften Technik Allgemein Nanotechnologie
Weitere Infos & Material
Theory of Intermolecular Forces: an Introductory Account.- Hohenberg-Kohn-Sham Density Functional Theory.- Selected Microscopic and Mezoscopic Modelling Tools and Models – an Overview.- Modeling Chemical Reactions with First-Principle Molecular Dynamics.- Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling.- Computational Determination of the Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis.- Substrate-Enzyme Interactions from Modeling and Isotope Effects.- From Inhibitors of Lap to Inhibitors of Pal.- Theoretical Studies of the Transition States Along the Reaction Coordinates of [NIFE] Hydrogenase.- Bacteriorhodopsin Energy Landscape: Current Status.- Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors.- Molecular Dynamics Simulations of Hydrogen Adsorption in Finite and Infinite Bundles ofSingle Walled Carbon Nanotubes.- The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects.- Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces.- Recent Advances in Fullerene Deposition on Semiconductor Surfaces.- A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes.
