Publications

Journal Article (9)

2020
Journal Article
Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA Quantum Chemistry Program Package. The Journal of Chemical Physics 2020, 152.
2018
Journal Article
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.
2017
Journal Article
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 2017, 13, 1360–1370.
2015
Journal Article
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 [MoHIPTN3N] Catalyst. Inorganic Chemistry 2015, 54, 9248–9255.
2009
Journal Article
Neese, F.; Hansen, A.; Wennmohs, F.; Grimme, S. Accurate Theoretical Chemistry with Coupled Pair Models. Accounts of Chemical Research 2009, 42, 641–648.
Journal Article
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 2009, 130.
Journal Article
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 2009, 356, 98–109.
2008
Journal Article
Wennmohs, F.; Neese, F. A Comparative Study of Single Reference Correlation Methods of the Coupled-Pair Type. Chemical Physics 2008, 343, 217–230.
2007
Journal Article
Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. Theoretical Bioinorganic Chemistry: the Electronic Structure Makes a Difference. Current Opinion in Chemical Biology 2007, 11, 134–141.

Book Chapter (2)

2011
Book Chapter
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; Scott, R. A., Storr, T., Eds.; Scott, R. A., Storr, T., Series Eds.; John Wiley & Sons: Hoboken, 2011.
2009
Book Chapter
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.
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