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
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials
Jonah Marks, Joseph Gomes
Transition state (TS) searches are a critical bottleneck in computational studies of chemical reactivity, as accurately capturing complex phenomena like bond breaking and formation…
physics.chem-ph2025
Incorporation of Internal Coordinates Interpolation into the Freezing String Method
Jonah Marks, Joseph Gomes
We present an improved method for determining guess structures for transition state searches by incorporating internal coordinates interpolation into the freezing string method (FS…