86 citations · 174 across the 29 of their papers we have counts for
6 papers · 1 filter
Kinetics-Informed Neural Networks
Gabriel S. Gusmão, Adhika P. Retnanto, Shashwati C. da Cunha +1
Chemical kinetics and reaction engineering consists of the phenomenological framework for the disentanglement of reaction mechanisms, optimization of reaction performance and the r…
Data Driven Reaction Mechanism Estimation via Transient Kinetics and Machine Learning
M. Ross Kunz, Adam Yonge, Zongtang Fang +4
Understanding the set of elementary steps and kinetics in each reaction is extremely valuable to make informed decisions about creating the next generation of catalytic materials.…
Population Susceptibility Variation and Its Effect on Contagion Dynamics
Christopher Rose, Andrew J. Medford, C. Franklin Goldsmith +3
Susceptibility governs the dynamics of contagion. The classical SIR model is one of the simplest compartmental models of contagion spread, assuming a single shared susceptibility l…
TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments
Adam Yonge, M. Ross Kunz, Rakesh Batchu +4
An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the cal…
SPARC: Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Benjamin Comer +5
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecule…
Heterogeneity in susceptibility dictates the order of epidemiological models
Christopher Rose, Andrew J. Medford, C. Franklin Goldsmith +3
The fundamental models of epidemiology describe the progression of an infectious disease through a population using compartmentalized differential equations, but do not incorporate…