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Showing 2025 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2025★ 1 cited
Understanding Reaction Mechanisms from Start to Finish
Rik S. Breebaart, Gianmarco Lazzeri, Roberto Covino +1
Understanding mechanisms of rare but important events in complex molecular systems, such as protein folding or ligand (un)binding, requires accurately mapping transition paths from…
physics.chem-ph2025
A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory
Xiang Yuan, Loïc Halbert, Lucas Visscher +1
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadra…
physics.chem-ph2025★ 2 cited
Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy Landscape
Nicolas Cartier, Klaas Giesbertz
Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algo…