This research will develop new efficient and high accuracy methods, extensible open source software modules with
desirable scaling properties, and novel hardware designs that will enable modeling of complex events and environments
of interest to chemistry, materials science and engineering, geoscience, and biology. Information technology (IT) has
transformed computational science to the extent that realistic, atom-based simulations of key processes in chemistry,
nanoscience and engineering, and biology can now be addressed using highly accurate simulations. This research can
potentially impact the design of polymer-generating catalysts, nanoscale electronic devices, and artificial biomimetic
catalysts.
Project Publications:
Are listed under the individual research pages below.
