Fundamental computational studies towards advancement of alternative fuel applications
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Ensuring the wide-spread use of alternative fuels such as biodiesels and cellulosic biofuels is a crucial step towards attaining our ultimate goal of sustainable development. However, a number of issues plague the application of alternative fuels, such as their biological instability, production inefficiencies, storage and handling problems. On the bright side, the increasing affordability of high performance computational hardware and software has made scientific computing an important tool to understand systems from a molecular perspective. This thesis utilizes computational approaches to gain ...