Publications of Frank Neese

Thomsen, M. K.; Nyvang, A.; Walsh, J. P. S.; Bunting , P. C.; Long, J. R.; Neese, F.; Atanasov, M.; Genoni, A.; Overgaard, J.: Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry 58 (5), pp. 3211 - 3218 (2019)

Stavretis, S. E.; Cheng, Y.; Daemen, L. L.; Brown, C. M.; Moseley, D. H.; Bill, E.; Atanasov, M.; Ramirez-Cuesta, A. J.; Neese, F.; Xue, Z.-L.: Probing Magnetic Excitations in Co^II Single-Molecule Magnets by Inelastic Neutron Scattering. European Journal of Inorganic Chemistry 2019 (8), pp. 1119 - 1127 (2019)

Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S.: Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society 141 (7), pp. 2814 - 2824 (2019)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society 141 (7), pp. 3217 - 3231 (2019)

Chang, H.-C.; Mondal, B.; Fang, H.; Neese, F.; Bill, E.; 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 141 (6), pp. 2421 - 2434 (2019)

Roy, L.; Al-Afyouni, M. H.; DeRosha, D. E.; Mondal, B.; DiMucci, I. M.; Lancaster, K. M.; Shearer, J.; Bill, E.; Brennessel, W. W.; Neese, F. et al.; Ye, S.; Holland, P. L.: Reduction of CO₂ by a masked two-coordinate cobalt(I) complex and characterization of a proposed oxodicobalt(II) intermediate. Chemical Science 10 (3), pp. 918 - 929 (2019)

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 15 (1), pp. 215 - 228 (2019)

Saitow, M.; Dutta, A. K.; 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 92 (1), pp. 170 - 174 (2019)

Bunting, P. C.; Atanasov, M.; Damgaard-Møller, E.; Perfetti, M.; Crassee, I.; Orlita, M.; Overgaard, J.; van Slageren, J.; Neese, F.; Long, J. R.: A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state. Science 362 (6421), eaat7319 (2018)

Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M.: 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 24 (71), pp. 18922 - 18932 (2018)

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 1148, 012006 (2018)

David, G.; Wennmohs, F.; Neese, F.; Ferré, N.: Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry 57 (20), pp. 12769 - 12776 (2018)

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 140 (40), pp. 13042 - 13055 (2018)

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 140 (40), pp. 12671 - 12676 (2018)

Sen, A.; de Souza, B.; Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R.: An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics 149 (11), 114108 (2018)

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.: Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation 14 (9), pp. 4733 - 4746 (2018)

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 14 (9), pp. 4662 - 4677 (2018)

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 14 (9), pp. 4756 - 4771 (2018)

Kubas, A.; Verkamp, M.; Vura-Weis, J.; 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 14 (8), pp. 4320 - 4334 (2018)

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 140 (30), pp. 9531 - 9544 (2018)