Publications of Frank Neese

Cox, N.; Ames, W.; Epel, B.; Kulik, L. V.; Rapatskiy, L.; Neese, F.; Messinger, J.; Wieghardt, K.; Lubitz, W.: Electronic Structure of a Weakly Antiferromagnetically Coupled Mn^IIMn^III Model Relevant to Manganese Proteins: A Combined EPR, ⁵⁵Mn-ENDOR, and DFT Study. Inorganic Chemistry 50 (17), pp. 8238 - 8251 (2011)

Kollmar, C.; Neese, F.: An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. The Journal of Chemical Physics 135 (8), 084102 (2011)

Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F.: Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes. Inorganic Chemistry 50 (16), pp. 7460 - 7477 (2011)

Kollmar, C.; Neese, F.: The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods. The Journal of Chemical Physics 135 (6), 064103 (2011)

Neese, F.; Liakos, D. G.; Ye, S.: Correlated wavefunction methods in bioinorganic chemistry. Journal of Biological Inorganic Chemistry 16 (8), pp. 821 - 829 (2011)

Maurice, R.; Sivalingam, K.; Ganyushin, D.; Guihéry, N.; de Graaf, C.; Neese, F.: Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate. Inorganic Chemistry 50 (13), pp. 6229 - 6236 (2011)

Su, J.-H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F. et al.; Boussac, A.; Lubitz, W.; Messinger, J.: The electronic structures of the S₂ states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol. Biochimica et Biophysica Acta, Bioenergetics 1807 (7), pp. 829 - 840 (2011)

Gennari, M.; Pécaut, J.; DeBeer, S.; Neese, F.; Collomb, M.-N.; Duboc, C.: A Fully Delocalized Mixed‐Valence Bis‐μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological Cu_A Center. Angewandte Chemie International Edition 50 (25), pp. 5662 - 5666 (2011)

Liakos, D. G.; Neese, F.: Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu₂O₂)²⁺ Core Revisited. Journal of Chemical Theory and Computation 7 (5), pp. 1511 - 1523 (2011)

Gennari, M.; Orio, M.; Pécaut, J.; Bothe, E.; Neese, F.; Collomb, M.-N.; Duboc, C.: Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study. Inorganic Chemistry 50 (8), pp. 3707 - 3716 (2011)

Atanasov, M.; Delley, B.; Neese, F.; Tregenna-Piggott, P. L.; Sigrist, M.: Theoretical Insights into the Magnetostructural Correlations in Mn₃-Based Single-Molecule Magnets. Inorganic Chemistry 50 (6), pp. 2112 - 2124 (2011)

Cox, N.; Rapatskiy, L.; Su, J.-H.; Pantazis, D. A.; Sugiura, M.; Kulik, L.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A. et al.; Lubitz, W.; Messinger, J.: Effect of Ca²⁺/Sr²⁺ Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR, ⁵⁵Mn-ENDOR, and DFT Study of the S₂ State. Journal of the American Chemical Society 133 (10), pp. 3635 - 3648 (2011)

Radoul, M.; Bykov, D.; Rinaldo, S.; Cutruzzolà, F.; Neese, F.; Goldfarb, D.: Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas aeruginosa cd₁ Nitrite Reductase. Journal of the American Chemical Society 133 (9), pp. 3043 - 3055 (2011)

Pantazis, D. A.; Neese, F.: All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 7 (3), pp. 677 - 684 (2011)

Bykov, D.; Neese, F.: Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study. Journal of Biological Inorganic Chemistry 16 (3), pp. 417 - 430 (2011)

Petrenko, T.; Kossmann, S.; Neese, F.: Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization. The Journal of Chemical Physics 134 (5), 054116 (2011)

Ye, S.; Neese, F.: Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state. Proceedings of the National Academy of Sciences of the United States of America 108 (4), pp. 1228 - 1233 (2011)

Neese, F.; Valeev, E. F.: Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? Journal of Chemical Theory and Computation 7 (1), pp. 33 - 43 (2011)

Liakos, D. G.; Hansen, A.; Neese, F.: Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. Journal of Chemical Theory and Computation 7 (1), pp. 76 - 87 (2011)

Neese, F.; Pantazis, D. A.: What is not required to make a single molecule magnet. Faraday Discussions 148, pp. 229 - 238 (2011)