New materials design

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Abstract

In this paper we report our recent results on the design of materials with controlled properties by the application of computational chemistry methods, new algorithms and scalable software.

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Boatz, J., Gordon, M. S., Voth, G., Hammes-Schiffer, S., & Pachter, R. (2001). New materials design. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 2073, pp. 1108–1116). Springer Verlag. https://doi.org/10.1007/3-540-45545-0_122

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