Publikationen von Frank Neese

Zeitschriftenartikel (563)

2020
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Rolfes, J. D.; van Gastel, M.; Neese, F. Where Is the Fluoro Wall?: A Quantum Chemical Investigation. Inorganic Chemistry 2020, 59, 1556–1565.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2019
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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 MnIV 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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
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