2 citations · 4 across the 3 of their papers we have counts for
3 papers
Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Potentials
Jonah Marks, Jonathon Vandezande, Joseph Gomes
Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-thro…
Egret-1: Pretrained Neural Network Potentials for Efficient and Accurate Bioorganic Simulation
Elias L. Mann, Corin C. Wagen, Jonathon E. Vandezande +2
Accurate simulation of atomic systems has the potential to revolutionize the design of molecules and materials. Unfortunately, exact solutions of the Schrödinger equation scale as…
The vDZP Basis Set Is Effective For Many Density Functionals
Corin C. Wagen, Jonathon E. Vandezande
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become w…