2 papers
physics.chem-ph2025
Validation of Quantum Computing for Transition Metal Oxide-based Automotive Catalysis
Yuntao Gu, Louis Hector, Paolo Giusto +4
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we…
physics.chem-ph2025
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
Paul Saxe, Jessica Nash, Mohammad Mostafanejad +4
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, exe…