Materials, computational design

Computational Materials Design, edited by T. Saito, Springer-Verlag, Berlin, 1999. 

Jaramillo-Botero A, Liu Y, Goddard WA (2006) The computational materials design facility CMDF. Available from http //www.wag.caltech.edu/multiscale... 

FIGURE 3.4 The flux of materials Information required to achieve computational materials design. 

This chapter is focused on the potential of applying computational materials design to expedite the development of new and improved materials for energy conversion and storage, e.g., efficient (electro) catalysts for sustainable production of synthetic fuels, hydrogen membranes, battery electrolytes and materials for solid state storage of hydrogen and ammonia. 

In this section, a number of examples of computational materials design is presented. 

Structure prediction and its applications in computational materials design... 

Hafner, )., Wolverton, C., and Ceder, G. (2006) Toward computational materials design the impact of density functional theory on materials research. MRS Bull., 31, 659. 

Meng YS, de Dompablo EA (2009) First principles computational materials design for energy storage materials in lithium ion batteries. Energy Environ Sci 2 589-609... 

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