86 citations · 105 across the 11 of their papers we have counts for
11 papers
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Sihoon Choi, Xiaohan Yu +6
New methods for carbon dioxide removal are urgently needed to combat global climate change. Direct air capture (DAC) is an emerging technology to capture carbon dioxide directly fr…
Soft and transferable pseudopotentials from multi-objective optimization
Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford +1
Ab initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximi…
A Priori Calibration of Transient Kinetics Data via Machine Learning
M. Ross Kunz, Adam Yonge, Rakesh Batchu +5
The temporal analysis of products reactor provides a vast amount of transient kinetic information that may be used to describe a variety of chemical features including the residenc…
Application of DFTB and machine learning to evaluate the stability of biomass intermediates on the Rh(111) surface
Chaoyi Chang, Andrew J. Medford
Biomass compounds adsorbed on surfaces are challenging to study due to the large number of possible species and adsorption geometries. In this work, possible intermediates of eryth…
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…