Computational Laboratory for Energy And Nanoscience

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Research


Machine Learning for Advanced Materials

Using a combination of theoretical tools (multi-scale modelling), our group is exploring and designing lightweight materials for use in aircraft. Our goal is to make materials that are, in the words of Mervin Kelly, "better, cheaper, or both".

Recent articles


Ab initio electrolysis

Given the ubiquity of electrochemistry as an analytical and industrial tool, the importance of developing a fully first principles description of this system cannot be overstated. At the same time, the complexity of the problem poses a significant obstacle to the development of an accurate atomistic description. Obtaining the correct physical picture will require the union of several areas of theory. A complete treatment will require an accurate description of the electrode-solution interface, both in terms of local geometry and electronic structure. Methodological development will be important in this field.

Recent articles


Artificial Photosynthesis

Light from the sun provides an unlimited supply of energy. Our challenge is to harness this energy in an efficient and scalable manner. Using metal-to-metal charge transfer complexes as light absorbers, an integrated, inorganic device shows promise for applications in water splitting and CO2 sequestration.

Through computational modelling, we aim to elucidate electronic processes which occur on the nanoscale, with the ultimate goal of improving efficiency and durability.

Recent articles


Networks and self assembly

Organic-metallic interfaces offer the possibility of novel next-generation photovoltaic devices. Producing these devices reliably and cheaply poses many challenges, however. Understanding and controlling self-assembly processes is an important aspect of the realization of this technology. Interestingly, this work has recently spun off in a very different direction: Online social Networks. See our open source tool, #k@ (http://hashkat.org), for more information.

Recent articles

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