EK 58
Computational
Computational nanoscience [elektronický zdroj] / edited by Elena Bichoutskaia. -- Cambridge, UK : RSC Publishing, c2011. -- 1 online zdroj (xiv, 429 s.) : il. -- (RSC theoretical and computational chemistry, ISSN 2041-3181 ; no. 4). -- Contents: Algorithms for predicting the physical properties of nanocrystals and large clusters / James R. Chelikowsky -- Rational design of mixed nanoclusters : metal shells supported and shaped by molecular cores / Fedor Y. Naumkin -- Self-assembly of nanoclusters : an energy landscape perspective / Dwaipayan Chakrabarti, Szilard N. Fejer and David J. Wales -- Phase transition under confinement / Jayant K. Singh, Hugh Docherty and Peter T. Cummings -- Simulating thermomechanical phenomena of nanoscale systems / P. Alex Greaney and Jeffrey C. Grossman -- Computational electrodynamics methods / Nadine Harris ... [et al.] -- Electron transport theory for large systems / Stefano Sanvito -- Theoretical strategies for functionalisation and encapsulation of nanotubes / Gotthard Seifert ... [et al.] -- Density functional calculations of NMR chemical shifts in carbon nanotubes / Eva Zurek and Jochen Autschbach -- Computational study of the formation of inorganic nanotubes / Mark Wilson -- Native and irradiation-induced defects in graphene : what can we learn from atomistic simulations? / Jani Kotakoski and Arkady V. Krasheninnikov -- The atomic-, nano-, and mesoscale origins of graphite's response to energetic particles / Malcolm I. Heggie and Christopher D. Latham. -- Summary: Nanoscience is one of the most exciting areas of modern physical science as it encompasses a range of techniques rather than a single discipline. It stretches across the whole spectrum of science including: medicine and health, physics, engineering and chemistry. Providing a deep understanding of the behaviour of matter at the scale of individual atoms and molecules, it provides a crucial step towards future applications of nanotechnology. The remarkable improvements in both theoretical methods and computational techniques make it possible for modern computational nanoscience to achieve a new level of chemical accuracy. It is now a discipline capable of leading and guiding experimental efforts rather than just following others.Computational Nanoscience addresses modern challenges in computational science, within the context of the rapidly evolving field of nanotechnology. It satisfies the need for a comprehensive, yet concise and up-to-date, survey of new developments and applications presented by the world's leading academics. It documents major, recent advances in scientific computation, mathematical models and theory development that specifically target the applications in nanotechnology. Suitable for theoreticians, researchers and students, the book shows readers what computational nanoscience can achieve, and how it may be applied in their own work. The twelve chapters cover topics including the concepts behind recent breakthroughs, the development of cutting edge simulation tools, and the variety of new applications. -- ISBN : 9781849732680 (electronic bk.). -- 184973268X (electronic bk.).
Bichoutskaia, Elena
nanostruktury. nanomateriály. nanochemie. Nanostructures - Data processing.. Nanoscience - Data processing.. Nanochemistry - Data processing.. Computer algorithms. elektronické knihy. Electronic books
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