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Computational Catalysis: Creating A User-Friendly Tool For Research And Education, Kevin P. Greenman, Peilin Liao
Computational Catalysis: Creating A User-Friendly Tool For Research And Education, Kevin P. Greenman, Peilin Liao
The Summer Undergraduate Research Fellowship (SURF) Symposium
Catalysis is used in a significant portion of production processes in the industrialized world, including most processing of chemicals and fuels. This makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by experiments. Density functional theory (DFT) has been widely and successfully used to calculate material properties relevant to catalysis and to screen promising candidates for experimental testing, but there currently exists no publicly- available, user-friendly tool for performing these DFT calculations. This work details the development of such a tool for nanoHUB.org …
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.