Publications of Frank Neese

Lang, L.; Atanasov, M.; Neese, F. Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The Journal of Physical Chemistry A 2020, 124, 1025–1037.

Jung, J.; Löffler, S. T.; Langmann, J.; Heinemann, F. W.; Bill, E.; Bistoni, G.; Scherer, W.; Atanasov, M.; Meyer, K.; Neese, F. Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society 2020, 142, 1864–1870.

Schulz, A.-C.; Frielingsdorf, S.; Pommerening, P.; Lauterbach, L.; Bistoni, G.; Neese, F.; Oestreich, M.; Lenz, O. Formyltetrahydrofolate Decarbonylase Synthesizes the Active Site CO Ligand of O₂-Tolerant [NiFe] Hydrogenase. Journal of the American Chemical Society 2020, 142, 1457–1464.

Chilkuri, V. G.; DeBeer, S.; Neese, F. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers. Inorganic Chemistry 2020, 59, 984–995.

Rolfes, J. D.; van Gastel, M.; Neese, F. Where Is the Fluoro Wall?: A Quantum Chemical Investigation. Inorganic Chemistry 2020, 59, 1556–1565.

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R. Unveiling the Photophysical Properties of Boron-Dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation 2020, 16, 564–575.

Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F. Linear Scaling Perturbative Triples Correction Approximations for Open-Shell Domain-Based Local Pair Natural Orbital Coupled Cluster Singles and Doubles Theory [DLPNO-CCSD(T₀/T)]. The Journal of Chemical Physics 2020, 152, 024116.

Liakos, D. G.; Guo, Y.; Neese, F. Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. The Journal of Physical Chemistry A 2020, 124, 90–100.

Lang, L.; Sivalingam, K.; Neese, F. The Combination of Multipartitioning of the Hamiltonian with Canonical Van Vleck Perturbation Theory Leads to a Hermitian Variant of Quasidegenerate N-Electron Valence Perturbation Theory. The Journal of Chemical Physics 2020, 152, 014109.

Chang, H.-C.; Lin, Y.-H.; Werlé, C.; Neese, F.; Lee, W.-Z.; Bill, E.; Ye, S. Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl. Angewandte Chemie, International Edition 2019, 58, 17589–17593.

Altun, A.; Neese, F.; Bistoni, G. HFLD: A Non-Empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 2019, 15, 5894–5907.

DeRosha, D. E.; Chilkuri, V. G.; Van Stappen, C.; Bill, E.; Mercado, B. Q.; DeBeer, S.; Neese, F.; Holland, P. L. Planar Three-Coordinate Iron Sulfide in a Synthetic [4Fe-3S] Cluster with Biomimetic Reactivity. Nature Chemistry 2019, 11, 1019–1025.

Keilwerth, M.; Hohenberger, J.; Heinemann, F. W.; Sutter, J.; Scheurer, A.; Fang, H.; Bill, E.; Neese, F.; Ye, S.; Meyer, K. A Series of Iron Nitrosyl Complexes {Fe–NO}^6–9 and a Fleeting {Fe–NO}¹⁰ Intermediate en Route to a Metalacyclic Iron Nitrosoalkane. Journal of the American Chemical Society 2019, 141, 17217–17235.

Krewald, V.; Neese, F.; Pantazis, D. A. Implications of Structural Heterogeneity for the Electronic Structure of the Final Oxygen-Evolving Intermediate in Photosystem II. Journal of Inorganic Biochemistry 2019, 199, 110797.

Chrysina, M.; Heyno, E.; Kutin, Y.; Reus, M.; Nilsson, H.; Nowaczyk, M. M.; DeBeer, S.; Neese, F.; Messinger, J.; Lubitz, W.; Cox, N. Five-Coordinate Mn^IV Intermediate in the Activation of Nature’s Water Splitting Cofactor. Proceedings of the National Academy of Sciences of the United States of America 2019, 116, 16841–16846.

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R. Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters 2019, 10, 4822–4828.

Garcia-Ratés, M.; Neese, F. Efficient Implementation of the Analytical Second Derivatives of Hartree–Fock and Hybrid DFT Energies Within the Framework of the Conductor‐Like Polarizable Continuum Model. Journal of Computational Chemistry 2019, 40, 1816–1828.

Dittmer, A.; Izsák, R.; Neese, F.; Manganas, D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry 2019, 58, 9303–9315.

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G. Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 2019, 123, 5081–5090.

Lu, Q.; Neese, F.; Bistoni, G. London Dispersion Effects in the Coordination and Activation of Alkanes in σ-Complexes: a Local Energy Decomposition Study. Physical Chemistry Chemical Physics 2019, 21, 11569–11577.