Publikationen von Frank Wennmohs

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 129 (10), S. 2618 - 2637 (2025)

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 26 (21), S. 15205 - 15220 (2024)

Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.: The ORCA quantum chemistry program package. The Journal of Chemical Physics 152 (22), 224108 (2020)

David, G.; Wennmohs, F.; Neese, F.; Ferré, N.: Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry 57 (20), S. 12769 - 12776 (2018)

Kalinowski, J.; Wennmohs, F.; Neese, F.: Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree–Fock Method. Journal of Chemical Theory and Computation 13 (7), S. 1360 - 1370 (2017)

Thimm, W.; Gradert, C.; Broda, H.; Wennmohs, F.; Neese, F.; Tuczek, F.: Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [Mo^HIPTN₃N] Catalyst. Inorganic Chemistry 54 (19), S. 9248 - 9255 (2015)

Neese, F.; Hansen, A.; Wennmohs, F.; Grimme, S.: Accurate Theoretical Chemistry with Coupled Pair Models. Accounts of Chemical Research 42 (5), S. 641 - 648 (2009)

Neese, F.; Wennmohs, F.; Hansen, A.: Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. The Journal of Chemical Physics 130 (11), 114108 (2009)

Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U.: Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chemical Physics 356 (1-3), S. 98 - 109 (2009)

Wennmohs, F.; Neese, F.: A comparative study of single reference correlation methods of the coupled-pair type. Chemical Physics 343 (2-3), S. 217 - 230 (2008)

Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F.: Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology 11 (2), S. 134 - 141 (2007)

Sundararajan, M.; Riplinger, C.; Orio, M.; Wennmohs, F.; Neese, F.: Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Hg. Scott, R. A.; Storr, T.). John Wiley & Sons, Hoboken (2011)

Sundararajan, M.; Riplinger, C.; Orio, M.; Wennmohs, F.; Neese, F.: Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In: Encyclopedia of Inorganic Chemistry. John Wiley & Sons, Hoboken (2009)