Computational nanoscience

J.E. Mark, Illustrative modeling studies on elastomers and rubberlike elasticity. In M. Laudon, and B. Romanowiczs (Eds.), International Conference on Computational Nanoscience. Computational Publications, Boston, Hilton Head Island, SC, 2001, p. 53. 

Mark, J. E. In 2001 International Conference on Computational Nanoscience Computational Publications Boston, 2001 pp. 53-56. 

Doltsinis NL (2006) In Grotendorst J, Bliigel S, Marx D (eds) Computational Nanoscience Do it Yourself , NIC, FZ Jtilich, www.fz-juehch.de/nic-series/volume31/doltsinisl.pdf. 

Mark, J. E. In Illustrative Modeling Studies on Elastomers and Rubberlike Elasticity, 2001 International Conference on Computational Nanoscience, Laudon, M. Romanowicz, B., Eds. Computational Pubheations, Boston Hilton Head Island, SC, 2001 pp 53-56. 

INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, MD 20899-8380, USA... 

T. van der Straaten, S. Varma, S. W. Chiu, J. Tang, N. Aluru, R. S. Eisenberg, U. Ravaioli, and E. Jakobsson, in M. Laudon and B. Romanowicz, Eds., Proceedings of the Second International Conference on Computational Nanoscience and Nanotechnology - ICCN2002, San Juan, Puerto Rico (2002) pp. 60-63. 

S. Kurth and S. Pittalis, Computational Nanoscience Do it Yourself., John von Neumann Institute for Computing, Julich, 2006, pp. 299 334. 

Non-Covalent Interactions Theory and Experiment 3 Single-Ion Solvation Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities 4 Computational Nanoscience... 

T. Werder, J. H. Walther, and P. Koumoutsakos, Hydrodynamics of Carbon Nanotubes-Contact Angle and Hydrophobic Hydration. Computational Nanoscience and Nanotechnology. Weinbergstrasse, Zurich Institute of Computational Science (2002]. 

M. Wilson, Computational Nanoscience (Royal Society of Chemistry, London, 2011)... 

Doltsinis, N. L. (2006). In J. Grotendorst, S. Bliigel, D. Marx (Eds.), Computational nanoscience Do it yourself Jiilich NIC. http //www2. fz-juelich.de/nic-series/volume31/doltsinis3. pdf. Accessed 02 July 2011. 

E. Zurek and J. Autschbach, Density Functional Calculations of NMR Chemical Shifts in Carbon Nanotubes, in Computational Nanoscience, ed. E. Bichoutskaia, RSC Theoretical and Computational Chemistiy Series, Royal Society of Chemistry, 2011, vol. 4, p. 279. 

J. E. Mark, Preprints, 2001 International Conference on Computational Nanoscience, Hilton Head Island, SC, 2001. 

Why Do We Need to Know This Material The elements in the last four groups of the periodic table illustrate the rich variety of the properties of the nonmetals and many of the principles of chemistry. These elements include some that are vital to life, such as the nitrogen of proteins, the oxygen of the air, and the phosphorus of our bones, and so a familiarity with their properties helps us to understand living systems. Many of these elements are also central to the materials that provide the backbone of emerging technologies such as the nanosciences, superconductivity, and computer displays. 

Xie, J.R.H., Cheung, C.F. and Zhao, J.J. (2006) Tuning Optical Absorption and Emission of Suh-Nanometer Gold-Caged Metal Systems M Auj4hy Substitutional Doping. Journal of Computational and Theoretical Nanoscience, 3, 312—314. 

Johnston, R.L., et al., Application of genetic algorithms in nanoscience Cluster geometry optimisation. Applications of Evolutionary Computing, Proceedings, Lecture Notes in Computer Science, Springer, Berlin, 2279, 92, 2002. 

There is great interest in the electrical and optical properties of materials confined within small particles known as nanoparticles. These are materials made up of clusters (of atoms or molecules) that are small enough to have material properties very different from the bulk. Most of the atoms or molecules are near the surface and have different environments from those in the interior—indeed, the properties vary with the nanoparticle s actual size. These are key players in what is hoped to be the nanoscience revolution. There is still very active work to learn how to make nanoscale particles of defined size and composition, to measure their properties, and to understand how their special properties depend on particle size. One vision of this revolution includes the possibility of making tiny machines that can imitate many of the processes we see in single-cell organisms, that possess much of the information content of biological systems, and that have the ability to form tiny computer components and enable the design of much faster computers. However, like truisms of the past, nanoparticles are such an unknown area of chemical materials that predictions of their possible uses will evolve and expand rapidly in the future. 

Landau A, Kronik L, Nitzan A (2008) Cooperative effects in molecular conduction. J Comput Theor Nanosci 5 535-544... 

Mathias K, Jun J, Yi L (2008) A molecular view on electron transport in molecular electronic devices. J Comput Theor Nanosci 5 401—421... 

Indeed solutions to several practical problems have been demonstrated, e.g., computation of Pascal s triangle modulo 2 [151], exclusive or (XOR) calculation using triple crossover [152] or string tiles [151]. Again, the annual conference Foundations of Nanoscience [143] provides a good review of the status of development of DNA computation by self assembly. Fig. 23 presents several AFM demonstrations of computation driven by DNA programmed self-assembly. 

Rudd, R. E Briggs, G. A. D Sutton, A. R, Medeiros-Ribeiro, G., and Williams, R. S. (2007). Equilibrium distributions and the nanostructure diagram for epitaxial quantum dots. /. Comput. Theor. Nanosci. 4, 335-47. [300]... 

The second advantage of a Q-first approach is that it opens the door to an early introduction of the modem and enthralling. Thermodynamics is perceived (with let s admit, some truth) to be pass6 the modem age is built around quantum theory and its implications for atoms, molecules, and materials. If we want to excite our students, then we are more likely to be able to do so with a quantum than with a thermodynamic function. Through the early introduction of quantum ideas we open the door to the presentation of modem topics, including spectroscopy, molecular reaction dynamics, femtochemistry, computation, and the emerging fields embraced by nanotechnology and nanoscience. In short, we have the opportunity to expose our students to the shock of the new. 

Tour JM, James DK (2002) Molecular electronic computing architecture. In Goddard WA, Brenner DW, Lyshevski SE, Iafrate GJ (eds) Handbook of nanoscience, engineering, and technology. CRC Press, Boca Raton, Florida... 

Recent advances in theoretical methods and high-performance computing allow for reliable first principle calculations of complex nanostructures. Nanostructured materials are characterized by a fascinating diversity of geometries, but here we restrict ourselves mainly to first-principle calculations for nanoparticles and clusters, nanowires and nanocontacts. Nanoscale multilayers are also discussed very briefly, although multilayers are often considered as a subfield of thin-film physics rather than nanoscience. We also ignore nanotubes, because most of the work in this direction has been done on nonmagnetic carbon nanotubes. 

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