Publications of Frank Neese

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), pp. 1360 - 1370 (2017)

Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F.: Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 13 (7), pp. 3198 - 3207 (2017)

Kupper, C.; Mondal, B.; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F.: Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. Journal of the American Chemical Society 139 (26), pp. 8939 - 8949 (2017)

Chakraborty, U.; Demeshko, S.; Meyer, F.; Rebreyend, C.; de Bruin, B.; Atanasov, M.; Neese, F.; Mühldorf, B.; Wolf, R.: Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie International Edition 56 (27), pp. 7995 - 7999 (2017)

Sharma, A.; Roemelt, M.; Reithofer, M.; Schrock, R. R.; Hoffmann, B. M.; Neese, F.: EPR/ENDOR and Theoretical Study of the Jahn–Teller-Active [HIPTN₃N]Mo^VL Complexes (L = N^–, NH). Inorganic Chemistry 56 (12), pp. 6906 - 6919 (2017)

Dutta, A. K.; Neese, F.; Izsák, R.: A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics 146 (21), 214111 (2017)

Paul, S.; Neese, F.; Pantazis, D. A.: Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry. Green Chemistry 19 (10), pp. 2309 - 2325 (2017)

Pavošević, F.; Peng, C.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F.: SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of Chemical Physics 146 (17), 174108 (2017)

Schweinfurth, D.; Krzystek, J.; Atanasov, M.; Klein, J.; Hohloch, S.; Telser, J.; Demeshko, S.; Meyer, F.; Neese, F.: Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes. Inorganic Chemistry 56 (9), pp. 5253 - 5265 (2017)

Saitow, M.; Becker, U.; Riplinger, C.; Valeev, E. F.; Neese, F.: A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics 146 (16), 164105 (2017)

Bergner, M.; Roy, L.; Dechert, S.; Neese, F.; Ye, S.; Meyer, F.: Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe‐2S] Cluster. Angewandte Chemie International Edition 56 (17), pp. 4882 - 4886 (2017)

Römelt, C.; Song, J.; Tarrago, M.; Rees, J. A.; van Gastel, M.; Weyhermüller, T.; DeBeer, S.; Bill, E.; Neese, F.; Ye, S.: Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO₂ Reduction. Inorganic Chemistry 56 (8), pp. 4745 - 4750 (2017)

Minenkov, Y.; Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Cavallo, L.: Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. Physical Chemistry Chemical Physics 19 (14), pp. 9374 - 9391 (2017)

Suturina, E. A.; Nehrkorn, J.; Zadrozny, J. M.; Liu, J.; Atanasov, M.; Weyhermüller, T.; Maganas, D.; Hill, S.; Schnegg, A.; Bill, E. et al.; Long, J. R.; Neese, F.: Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)₄]^2– Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations. Inorganic Chemistry 56 (5), pp. 3102 - 3118 (2017)

Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R.: Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics 146 (7), 074103 (2017)

Stoychev, G. L.; Auer, A. A.; Neese, F.: Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 13 (2), pp. 554 - 562 (2017)

Bjornsson, R.; Neese, F.; DeBeer, S.: Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry 56 (3), pp. 1470 - 1477 (2017)

Bistoni, G.; Auer, A. A.; Neese, F.: Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry – A European Journal 23 (4), pp. 865 - 873 (2017)

Veis, L.; Antalik, A.; Brabec, J.; Neese, F.; Legeza, Ö.; Pittner, J.: Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. The Journal of Physical Chemistry Letters 8 (1), p. 291 - 291 (2017)

Caldararu, O.; Olsson, M. A.; Riplinger, C.; Neese, F.; Ryde, U.: Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design 31 (1), pp. 87 - 106 (2017)