Journal Article (607)
2019
Journal Article
Chang, H.-C.; ; ; Neese, F.; ; Ye, S. Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. Journal of the American Chemical Society 2019, 141, 2421–2434.
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Altun, A.; Neese, F.; Bistoni, G. Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 2019, 15, 215–228.
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Neese, F. Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory. Bulletin of the Chemical Society of Japan 2019, 92, 170–174.
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Atanasov, M.; ; ; ; ; ; ; Neese, F.; A Linear Cobalt(II) Complex with Maximal Orbital Angular Momentum from a non-Aufbau Ground State. Science 2018, 362, eaat7319.
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Altun, A.; Neese, F.; Bistoni, G.; London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry – A European Journal 2018, 24, 18922–18932.
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Atanasov, M.; Neese, F. Computational Studies on Vibronic Coupling in Single Molecule Magnets: Impact on the Mechanism of Magnetic Relaxation. Journal of Physics: Conference Series 2018, 1148, 012006.
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Wennmohs, F.; Neese, F.; Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry 2018, 57, 12769–12776.
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Collins, L. R.; van Gastel, M.; Neese, F.; Fürstner, A. Enhanced Electrophilicity of Heterobimetallic Bi–Rh Paddlewheel Carbene Complexes: A Combined Experimental, Spectroscopic, and Computational Study. Journal of the American Chemical Society 2018, 140, 13042–13055.
Journal Article
Gatzenmeier, T.; Turberg, M.; Yepes, D.; Xie, Y.; Neese, F.; Bistoni, G.; List, B. Scalable and Highly Diastereo- and Enantioselective Catalytic Diels−Alder Reaction of α,β - Unsaturated Methyl Esters. Journal of the American Chemical Society 2018, 140, 12671–12676.
Journal Article
Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A. Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation 2018, 14, 4733–4746.
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Singh, S. K.; Atanasov, M.; Neese, F. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes. Journal of Chemical Theory and Computation 2018, 14, 4662–4677.
Journal Article
Stoychev, G. L.; Auer, A. A.; Neese, F. Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory. Journal of Chemical Theory and Computation 2018, 14, 4756–4771.
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Neese, F.; Maganas, D. Restricted Open-Shell Configuration Interaction Singles Study on M- and L-Edge X-Ray Absorption Spectroscopy of Solid Chemical Systems. Journal of Chemical Theory and Computation 2018, 14, 4320–4334.
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Mondal, B.; Neese, F.; Bill, E.; Ye, S. Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity. Journal of the American Chemical Society 2018, 140, 9531–9544.
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Saitow, M.; Neese, F. Accurate Spin-Densities Based on the Domain-Based Local Pair-Natural Orbital Coupled-Cluster Theory. The Journal of Chemical Physics 2018, 149, 034104.
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Bistoni, G.; Polyak, I.; ; Thiel, W.; Neese, F. Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation 2018, 14, 3524–3531.
Journal Article
Chantzis, A.; ; Maganas, D.; ; Neese, F. Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-Ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation 2018, 14, 3686–3702.
Journal Article
Atanasov, M.; ; Neese, F.; Spin–Phonon Couplings in Transition Metal Complexes with Slow Magnetic Relaxation. Nature Communications 2018, 9, 2572.
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