Abstract Perennial bioenergy crops are increasingly important for the production of ethanol and other renewable fuels, and as part of an agricultural system that alters the climate through its impact on biogeophysical and biogeochemical properties of …
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 …
Neural ordinary differential equations (NODEs) have recently regained popularity as large-depth limits of a large class of neural networks. In particular, residual neural networks (ResNets) are equivalent to an explicit Euler discretization of an …
A Bayesian inference strategy has been used to estimate uncertain inputs to global impurity transport code (GITR) modeling predictions of tungsten erosion and migration in the linear plasma device, PISCES-A. This allows quantification of GITR output …
The use of simple models for response prediction of building structures is preferred in earthquake engineering for risk evaluations at regional scales, as they make computational studies more feasible. The primary impediment in their gainful use …
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, …
Runoff is a critical component of the terrestrial water cycle, and Earth system models (ESMs) are essential tools to study its spatiotemporal variability. Runoff schemes in ESMs typically include many parameters so that model calibration is necessary …
A new method for computing anharmonic thermophysical properties for adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration is performed to calculate the partition function for the motion of a hydrogen atom on …
Flooding impacts are on the rise globally, and concentrated in urban areas. Currently, there are no operational systems to forecast flooding at spatial resolutions that can facilitate emergency preparedness and response actions mitigating flood …
We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate …