Publikationen von Frank Neese
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Zeitschriftenartikel (623)
2018
Zeitschriftenartikel
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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Zeitschriftenartikel
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.
Zeitschriftenartikel
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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Zeitschriftenartikel
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.
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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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
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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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Atanasov, M.; ; Neese, F.; Spin–phonon couplings in transition metal complexes with slow magnetic relaxation. Nature Communications 2018, 9, 2572.
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Maganas, D.; ; Bill, E.; Neese, F. Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry 2018, 57, 6421–6438.
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Dutta, A. K.; Neese, F.; Izsák, R. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation. Molecular Physics 2018, 116, 1428–1434.
Zeitschriftenartikel
Neese, F.; ; NAMD goes quantum: an integrative suite for hybrid simulations. Nature methods 2018, 15, 351–354.
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