Publications of Frank Wennmohs
All genres
Journal Article (9)
2020
Journal Article
152 (22), 224108 (2020)
The ORCA quantum chemistry program package. The Journal of Chemical Physics 2018
Journal Article
57 (20), pp. 12769 - 12776 (2018)
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry 2017
Journal Article
13 (7), pp. 1360 - 1370 (2017)
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 2015
Journal Article
54 (19), pp. 9248 - 9255 (2015)
Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [MoHIPTN3N] Catalyst. Inorganic Chemistry 2009
Journal Article
42 (5), pp. 641 - 648 (2009)
Accurate Theoretical Chemistry with Coupled Pair Models. Accounts of Chemical Research
Journal Article
130 (11), 114108 (2009)
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. The Journal of Chemical Physics
Journal Article
356 (1-3), pp. 98 - 109 (2009)
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chemical Physics 2008
Journal Article
343 (2-3), pp. 217 - 230 (2008)
A comparative study of single reference correlation methods of the coupled-pair type. Chemical Physics 2007
Journal Article
11 (2), pp. 134 - 141 (2007)
Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology Book Chapter (2)
2011
Book Chapter
Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Eds. Scott, R. A.; Storr, T.). John Wiley & Sons, Hoboken (2011)
2009
Book Chapter
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)