Publikationen von Frank Wennmohs

Cárdenas Sabando, R.; Riplinger, C.; Wennmohs, F.; Neese, F.; Bistoni, G. Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA. Journal of Chemical Theory and Computation 2025, 21, 7920–7934.

Neese, F.; Colinet, P.; DeSouza, B.; Helmich-Paris, B.; Wennmohs, F.; Becker, U. The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting. The Journal of Physical Chemistry A 2025, 129, 2618–2637.

Lechner, M. H.; Papadopoulos, A.; Sivalingam, K.; Auer, A. A.; Koslowski, A.; Becker, U.; Wennmohs, F.; Neese, F. Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics 2024, 26, 15205–15220.

Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package. The Journal of Chemical Physics 2020, 152, 224108.

David, G.; Wennmohs, F.; Neese, F.; Ferré, N. Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry 2018, 57, 12769–12776.