Publications of Frank Neese

Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Schwarzer, D.; Vöhringer, P.: The Photochemistry of [Fe^IIIN₃(cyclam‐ac)]PF₆ at 266 nm. Chemistry – A European Journal 18 (10), pp. 3043 - 3055 (2012)

Huntington, L. M. J.; Hansen, A.; Neese, F.; Nooijen, M.: Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. The Journal of Chemical Physics 136 (6), 064101 (2012)

Sundararajan, M.; Neese, F.: Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation 8 (2), pp. 563 - 574 (2012)

Neese, F.: The ORCA program system. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1), pp. 73 - 78 (2012)

Roemelt, M.; Beckwith, M. A.; Duboc, C.; Collomb, M.-N.; Neese, F.; DeBeer, S.: Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 51 (1), pp. 680 - 687 (2012)

Cowley, R. E.; Christian, G. J.; Brennessel, W. W.; Neese, F.; Holland, P. L.: A Reduced (β‐Diketiminato)iron Complex with End‐On and Side‐On Nitriles: Strong Backbonding or Ligand Non‐Innocence? European Journal of Inorganic Chemistry 2012 (3), pp. 479 - 483 (2012)

Izsák, R.; Hansen, A.; Neese, F.: The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term. Molecular Physics 110 (19-20), pp. 2413 - 2417 (2012)

Thiessen, A.; Wettach, H.; Meerholz, K.; Neese, F.; Höger, S.; Hertel, D.: Control of electronic properties of triphenylene by substitution. Organic Electronics 13 (1), pp. 71 - 83 (2012)

Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F.: Theoretical Evaluation of Structural Models of the S₂ State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions. Journal of the American Chemical Society 133 (49), pp. 19743 - 19757 (2011)

Riplinger, C.; Neese, F.: The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem 12 (17), pp. 3192 - 3203 (2011)

Hansen, A.; Liakos, D. G.; Neese, F.: Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals. The Journal of Chemical Physics 135 (21), 214102 (2011)

Surawatanawong, P.; Sproules, S.; Neese, F.; Wieghardt, K.: Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L₂]^z (z = 1+, 0, 1–, 2–,3–; L = Dithiolene). Inorganic Chemistry 50 (23), pp. 12064 - 12074 (2011)

Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S.: X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 334 (6058), pp. 974 - 977 (2011)

Chandrasekaran, P.; Stieber, S. C. E.; Collins, T. J.; Que, Jr., L.; Neese, F.; DeBeer, S.: Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory. Dalton Transactions 40 (42), pp. 11070 - 11079 (2011)

Antony, J.; Grimme, S.; Liakos, D. G.; Neese, F.: Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods. The Journal of Physical Chemistry A 115 (41), pp. 11210 - 11220 (2011)

Gennari, M.; Retegan, M.; DeBeer, S.; Pécaut, J.; Neese, F.; Collomb, M.-N.; Duboc, C.: Experimental and Computational Investigation of Thiolate Alkylation in Ni^II and Zn^II Complexes: Role of the Metal on the Sulfur Nucleophilicity. Inorganic Chemistry 50 (20), pp. 10047 - 10055 (2011)

Izsák, R.; Neese, F.: An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics 135 (14), 144105 (2011)

Rota, J.-B.; Knecht, S.; Fleig, T.; Ganyushin, D.; Saue, T.; Neese, F.; Bolvin, H.: Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods. The Journal of Chemical Physics 135 (11), 114106 (2011)

Maganas, D.; Sottini, S.; Kyritsis, P.; Groenen, E. J. J.; Neese, F.: Theoretical Analysis of the Spin Hamiltonian Parameters in Co^(II)S₄ Complexes, Using Density Functional Theory and Correlated ab initio Methods. Inorganic Chemistry 50 (18), pp. 8741 - 8754 (2011)

Beckwith, M. A.; Roemelt, M.; Collomb, M.-N.; DuBoc, C.; Weng, T.-C.; Bergmann, U.; Glatzel, P.; Neese, F.; DeBeer, S.: Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry 50 (17), pp. 8397 - 8409 (2011)