Leon Freitag

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

Software Maintenance, Engineering, Software Engineering +23

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi et al. · The Journal of Chemical Physics · 2020 · 482 citations · Full text

Magnetic Properties, Chemical Applications, Engineering +9

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

Leon Freitag, Stefan Knecht, Celestino Angeli et al. · Journal of Chemical Theory and Computation · 2017 · 122 citations · Full text

Spectral Theory, Engineering, Cholesky Decomposition +21

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Tamara Husch, Leon Freitag, Markus Reiher · Journal of Chemical Theory and Computation · 2018 · 80 citations · Full text

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

Leon Freitag, Stefan Knecht, Sebastian Keller et al. · Physical Chemistry Chemical Physics · 2015 · 73 citations · Full text