86 citations · 174 across the 29 of their papers we have counts for
4 papers · 1 filter
Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
Sushree Jagriti Sahoo, Xin Jing, Phanish Suryanarayana +1
In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties…
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…
A Universal Framework for Featurization of Atomistic Systems
Xiangyun Lei, Andrew J. Medford
Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum mo…