13 citations · 16 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2026
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
Rohit Goswami, Miha Gunde, Hannes Jónsson
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as…
physics.comp-ph2024★ 3 cited
SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem
Miha Gunde, Nicolas Salles, Luca Grisanti +2
Point Group (PG) symmetries play a fundamental role in many aspects of theoretical chemistry and computational materials science. With the objective to automatize the search of PG…
physics.comp-ph2021★ 13 cited
IRA: A shape matching approach for recognition and comparison of generic atomic patterns
Miha Gunde, Nicolas Salles, Anne Hémeryck +1
We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a pri…