Journal Article (32)
2011
Journal Article
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 2011, 7, 1511–1523.
Journal Article
Atanasov, M.; ; Neese, F.; ; Theoretical Insights into the Magnetostructural Correlations in Mn3-Based Single-Molecule Magnets. Inorganic Chemistry 2011, 50, 2112–2124.
Journal Article
Pantazis, D. A.; ; ; ; ; Neese, F.; ; ; 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 2011, 133, 3635–3648.
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Journal Article
Neese, F.; Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas Aeruginosa Cd1 Nitrite Reductase. Journal of the American Chemical Society 2011, 133, 3043–3055.
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Journal Article
Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 2011, 7, 677–684.
Journal Article
Neese, F. Substrate Binding and Activation in the Active Site of Cytochrome c Nitrite Reductase: a Density Functional Study. Journal of Biological Inorganic Chemistry 2011, 16, 417–430.
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Journal Article
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 2011, 134, 054116.
Journal Article
Neese, 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 2011, 7, 33–43.
Journal Article
Liakos, D. G.; ; 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 2011, 7, 76–87.
Journal Article
Neese, F.; Pantazis, D. A. What is not Required to Make a Single Molecule Magnet. Faraday Discussions 2011, 148, 229–238.
Book Chapter (5)
2011
Book Chapter
Wennmohs, F.; Neese, F. Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In Encyclopedia of Inorganic and Bioinorganic Chemistry; , , Eds.; , , Series Eds.; John Wiley & Sons: Hoboken, 2011.
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Book Chapter
Neese, F. First Principles Approach to Spin-Hamiltonian Parameters. In Multifrequency Electron Paramagnetic Resonance: Theory and Applications; , Ed.; , Series ed.; Wiley-VCH Verlag GmbH: Weinheim, 2011; pp 295–326.
Book Chapter
Neese, F. Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods. In Linear-Scaling Techniques in Computational Chemistry and Physics; , , , Eds.; , , , Series Eds.; Springer Science & Business Media, 2011; pp 227–261.
Book Chapter
Neese, F.; Petrenko, T. Quantum Chemistry and Mössbauer Spectroscopy. In Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Berlin, Heidelberg, 2011; pp 137–199.