Recent advances in the manipulation and characterization of matter at the nano-scale has made it clear that nanoscience and nanotechnology are emerging disciplines that will affect chemistry and physics and industrial innovation in decades to come. One of the major reasons for this potential impact is the possibility to rationally design and fabricate materials with novel properties impossible to obtain in the bulk. The application of nanostructures, nanodevices, nanosensors, etc. in medicine, biology, materials science, homeland security, and other arenas will lead to the successful integration of basic science and engineering in a multidisciplinary fashion aimed at solving important problems in our society.

In general, most of the properties of materials at the nanoscale are governed by important quantum mechanical effects not observed in mesoscopic or macroscopic systems. The quantum mechanics governing the interactions between atoms and/or molecules in nanomaterials poses significant challenges to scientists fabricating or characterizing these materials, who for the most part are not able to predict the nature of such effects on their end-products or measurements. Nanoscience requires theoretical and computational methods that can complement and guide the experimental efforts leading to the creation of reliable techniques for characterization and metrology of physical and chemical properties of materials at the nanoscale. This need for the application of theory and computational sciences in nanotechnology has been recognized by most of the leaders in the nanotechnology industry (for example:  Hewlett Packard, 3M, DuPont, Motorola, and The MITRE Corporation). The creation of a Center of Excellence in Theoretical and Computational Nanosciences within NIST, enabling collaboration amongst the leaders in the field (both, at the national and international level) would be highly valuable in addressing these needs. Such a Center would have considerable synergy with NIST efforts to develop nanometrology, an area where NIST is expected to play a major role in the near future. NIST's recognized leadership in theory, data and measurement sciences will bring ample support and credibility for the creation of such Center among researchers in industry and academia.

The NCTCN mission is three-fold

• To develop, implement and validate efficient and reliable theoretical methodologies and computational infrastructure required for understanding chemistry, physics, and biology at the nano-scale.
• Serve as a center for collaboration with scientists in industry, academia and national labs to efficiently apply theory and simulation in the field of nanotechnology.
• Help industry identify and utilize effective computational solutions to problems limiting realization of the promise of nanotechnology.