Publikationen von Frank Wennmohs

Zeitschriftenartikel (9)

2020
Zeitschriftenartikel
Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.: The ORCA quantum chemistry program package. The Journal of Chemical Physics 152 (22), 224108 (2020)
2018
Zeitschriftenartikel
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)
2017
Zeitschriftenartikel
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)
2015
Zeitschriftenartikel
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 54 (19), S. 9248 - 9255 (2015)
2009
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
2008
Zeitschriftenartikel
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)
2007
Zeitschriftenartikel
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)

Buchkapitel (2)

2011
Buchkapitel
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)
2009
Buchkapitel
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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