Zeitschriftenartikel (35)

2012
Zeitschriftenartikel
Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger Jr., J. M.; Neese, F. Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2012, 18, 6555–6567.
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods. The Journal of Physical Chemistry A 2012, 116, 4801–4816.
Zeitschriftenartikel
Lancester, K. M.; Zaballa, M.-E.; Sproules, S.; Sundararajan, M.; DeBeer, S.; Richards, J. H.; Vila, A. J.; Neese, F.; Gray, H. B. Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins. Journal of the American Chemical Society 2012, 134, 8241–8253.
Zeitschriftenartikel
Vennekate, H.; Schwarzer, D.; Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Vöhringer, P. Ultrafast primary processes of an iron-(III) azido complex in solution induced with 266 nm light. Physical Chemistry Chemical Physics 2012, 14, 6165–6172.
Zeitschriftenartikel
Benkhäuser-Schunk, C.; Wezisla, B.; Urbahn, K.; Kiehne, U.; Daniels, J.; Schnakenburg, G.; Neese, F.; Lützen, A. Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part II. ChemPlusChem 2012, 77, 396–403.
Zeitschriftenartikel
Christian, G. J.; Ye, S.; Neese, F. Oxygen activation in extradiol catecholate dioxygenases – a density functional study. Chemical Science 2012, 3, 1600–1611.
Zeitschriftenartikel
Desrochers, P. J.; Sutton, C. A.; Abrams, M. L.; Ye, S.; Neese, F.; Telser, J.; Ozarowski, A.; Krzystek, J. Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling. Inorganic Chemistry 2012, 51, 2793–2805.
Zeitschriftenartikel
Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Schwarzer, D.; Vöhringer, P. The Photochemistry of [FeIIIN3(cyclam‐ac)]PF6 at 266 nm. Chemistry – A European Journal 2012, 18, 3043–3055.
Zeitschriftenartikel
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 2012, 136, 064101.
Zeitschriftenartikel
Sundararajan, M.; Neese, F. Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation 2012, 8, 563–574.
Zeitschriftenartikel
Neese, F. The ORCA program system. Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 73–78.
Zeitschriftenartikel
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 2012, 51, 680–687.
Zeitschriftenartikel
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, 2012, 479–483.
Zeitschriftenartikel
Izsák, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term. Molecular Physics 2012, 110, 2413–2417.
Zeitschriftenartikel
Thiessen, A.; Wettach, H.; Meerholz, K.; Neese, F.; Höger, S.; Hertel, D. Control of electronic properties of triphenylene by substitution. Organic Electronics 2012, 13, 71–83.

Buchkapitel (2)

2012
Buchkapitel
Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions; Mingos, D. M. P., Day, P., Hrsg.; Mingos, D. M. P., Day, P., Hrsg.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Bd. 143, S 149–220.
Buchkapitel
DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Hrsg.; Schlögl, R., Hrsg.; Walter De Gruyter: Berlin, 2012.
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