Computational Nanoscience
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.
W. Challacombe, J. Chelikowsky, J. Grossman, A. V. Krasheninnikov, F. Y. Naumkin, G. C. Schatz, ... Royal Society of Chemistry, Computational Nanoscience, The Royal Society of Chemistry, 2011.
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Algorithms for Predicting the Physical Properties of Nanocrystals and Large Clustersp1-25ByJames R. ChelikowskyJames R. ChelikowskyCenter for Computational MaterialsInstitute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA; Departments of Physics and Chemical Engineering, University of Texas at Austin, AustinTexas 78712USASearch for other works by this author on:
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Chapter 2: Rational Design of Mixed Nanoclusters: Metal Shells Supported and Shaped by Molecular Coresp26-57ByFedor Y. NaumkinFedor Y. NaumkinFaculty of ScienceUOIT, OshawaON L1H 7K4CanadaSearch for other works by this author on:
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Chapter 3: Self-Assembly of Nanoclusters: An Energy Landscape Perspectivep58-81ByDwaipayan Chakrabarti;Dwaipayan ChakrabartiUniversity Chemical LaboratoriesLensfield RoadCambridge CB2 1EWUKSearch for other works by this author on:Szilard N. Fejer;Szilard N. FejerUniversity Chemical LaboratoriesLensfield RoadCambridge CB2 1EWUKSearch for other works by this author on:David J. WalesDavid J. WalesUniversity Chemical LaboratoriesLensfield RoadCambridge CB2 1EWUKSearch for other works by this author on:
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Chapter 4: Phase Transition under Confinementp82-108ByJayant K. Singh;Jayant K. SinghDepartment of Chemical EngineeringIndian Institute of Technology KanpurUP 208016IndiaSearch for other works by this author on:Hugh Docherty;Hugh DochertyDepartment of Chemical and Biomolecular EngineeringVanderbilt University, NashvilleTN 37235USASearch for other works by this author on:Peter T. CummingsPeter T. CummingsDepartment of Chemical and Biomolecular EngineeringVanderbilt University, NashvilleTN 37235USACenter for Nanophase Materials SciencesOak Ridge National Laboratory, Oak RidgeTN 37831, USASearch for other works by this author on:
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Chapter 5: Simulating Thermomechanical Phenomena of Nanoscale Systemsp109-146ByP. Alex Greaney;P. Alex GreaneyDepartment of Materials Science and Engineering13-5049 MIT, 7 Massachusetts AvenueCambridge, MA 02139-4307USASearch for other works by this author on:Jeffrey C. GrossmanJeffrey C. GrossmanDepartment of Materials Science and Engineering13-5049 MIT, 7 Massachusetts AvenueCambridge, MA 02139-4307USASearch for other works by this author on:
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Chapter 6: Computational Electrodynamics Methodsp147-178ByNadine Harris;Nadine HarrisNorthwestern UniversityDepartment of Chemistry, International Institute for Nanotechnology, 2145 Sheridan Road, Evanston, Illinois, 60208-3113USASearch for other works by this author on:Logan K. Ausman;Logan K. AusmanNorthwestern UniversityDepartment of Chemistry, International Institute for Nanotechnology, 2145 Sheridan Road, Evanston, Illinois, 60208-3113USASearch for other works by this author on:Jeffrey M. McMahon;Jeffrey M. McMahonNorthwestern UniversityDepartment of Chemistry, International Institute for Nanotechnology, 2145 Sheridan Road, Evanston, Illinois, 60208-3113USAArgonne National Laboratory, Center for Nanoscale Materials9700 S. Cass Avenue, Argonne, Illinois, 60439USASearch for other works by this author on:David J. Masiello;David J. MasielloUniversity of WashingtonDepartment of Chemistry, Box 351700, Seattle, Washington, 98195-1700USASearch for other works by this author on:George C. SchatzGeorge C. SchatzNorthwestern UniversityDepartment of Chemistry, International Institute for Nanotechnology, 2145 Sheridan Road, Evanston, Illinois, 60208-3113USASearch for other works by this author on:
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Chapter 7: Electron Transport Theory for Large Systemsp179-224ByStefano SanvitoStefano SanvitoSchool of Physics and Center for Research on Adaptive Nanostructures and Nanodevices (CRANN)Trinity College, Dublin 2IrelandSearch for other works by this author on:
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Chapter 8: Theoretical Strategies for Functionalisation and Encapsulation of Nanotubesp225-278ByGotThard Seifert;GotThard SeifertPhysikalische ChemieTechnische Universität Dresden, 01062 DresdenGermanySearch for other works by this author on:Matteo Baldoni;Matteo BaldoniPhysikalische ChemieTechnische Universität Dresden, 01062 DresdenGermanyDepartment of Chemistry, University of Perugia06123 PerugiaItalySearch for other works by this author on:Francesco Mercuri;Francesco MercuriISTM-CNR c/o Department of Chemistry, University of Perugia06123 PerugiaItalySearch for other works by this author on:Andrey EnyashinAndrey EnyashinPhysikalische ChemieTechnische Universität Dresden, 01062 DresdenGermanyInstitute of Solid State Chemistry620990 EkaterinburgRussiaSearch for other works by this author on:
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Chapter 9: Density Functional Calculations of NMR Chemical Shifts in Carbon Nanotubesp279-306ByEva Zurek;Eva ZurekDepartment of Chemistry, University at BuffaloState University of New York, Buffalo, NY 14260-3000USASearch for other works by this author on:
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Chapter 10: Computational Study of the Formation of Inorganic Nanotubesp307-333ByMark WilsonMark WilsonDepartment of Chemistry, Physical and Theoretical Chemistry LaboratoryUniversity of Oxford, South Parks Road, Oxford OX1 3QZUKSearch for other works by this author on:
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Chapter 11: Native and Irradiation-Induced Defects in Graphene: What Can We Learn from Atomistic Simulations?p334-376ByJani Kotakoski;Jani KotakoskiDivision of Materials PhysicsUniversity of Helsinki, P.O. Box 42 (Pietari Kalmin katu 2), 00014 HelsinkiFinlandSearch for other works by this author on:Arkady V. KrasheninnikovArkady V. KrasheninnikovDivision of Materials PhysicsUniversity of Helsinki, P.O. Box 42 (Pietari Kalmin katu 2), 00014 HelsinkiFinlandSearch for other works by this author on:
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Chapter 12: The Atomic-, Nano-, and Mesoscale Origins of Graphite's Response to Energetic Particlesp377-413ByMalcolm I. Heggie;Malcolm I. HeggieDepartment of Chemistry and BiochemistryUniversity of Sussex, Falmer, Brighton, BN1 9QJUKSearch for other works by this author on:Christopher D. LathamChristopher D. LathamDepartment of Chemistry and BiochemistryUniversity of Sussex, Falmer, Brighton, BN1 9QJUKSearch for other works by this author on:
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