New Methods and Developments in Computational Catalysis II | AIChE

New Methods and Developments in Computational Catalysis II


Mallikarjun Sharada, S., University of Southern California


Walker, E., University of South Carolina
Stamatakis, M., University College London

Electronic structure theory is a widely employed tool for predicting and characterizing properties of materials and enhancing mechanistic understanding of catalytic reactions. However, typical approaches such as density functional theory, often fail for key systems of interest, necessitating improvements in non-local descriptions of correlation. Further, the increasing abundance of computational resources has led to the ability to produce more computational results than can be fully interpreted or utilized using standard methods. This session solicits contributions that develop or utilize methods that aim to solve these problems and further improve upon the predictive ability of computational methods.




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