3 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…
physics.chem-ph2024
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…