Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can …
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, …
The UQ Toolkit (UQTk) is a collection of tools for uncertainty quantification, ranging from intrusive and nonintrusive forward propagation of uncertainty to inverse problems and sensitivity analysis. This chapter first outlines the UQTk design …