Publikationen von Frank Neese

Kelai, M.; Cahier, B.; Atanasov, M.; Neese, F.; Tong, Y.; Zhang, L.; Bellec, A.; Iasco, O.; Rivière, E.; Guillot, R. et al.; Chacon, C.; Girard, Y.; Lagoute, J.; Rousset, S.; Repain, V.; Otero, E.; Arrio, M.-A.; Sainctavit, P.; Barra, A.-L.; Boillot, M.-L.; Mallah, T.: Robust magnetic anisotropy of a monolayer of hexacoordinate Fe(II) complexes assembled on Cu(111). Inorganic Chemistry Frontiers 8 (9), S. 2395 - 2404 (2021)

Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F.: Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society 143 (17), S. 6560 - 6577 (2021)

Stoychev, G. L.; Auer, A. A.; Gauss, J.; Neese, F.: DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics 154 (16), 164110 (2021)

Haack, A.; Hillenbrand, J.; Leutzsch, M.; van Gastel, M.; Neese, F.; Fürstner, A.: Productive Alkyne Metathesis with “Canopy Catalysts” Mandates Pseudorotation. Journal of the American Chemical Society 143 (15), S. 5643 - 5648 (2021)

Tarrago, M.; Römelt, C.; Nehrkorn, J. P.; Schnegg, A.; Neese, F.; Bill, E.; Ye, S.: Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic Chemistry 60 (7), S. 4966 - 4985 (2021)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science 12 (12), S. 4463 - 4476 (2021)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation 17 (3), S. 1858 - 1873 (2021)

Berraud-Pache, R.; Santamaría-Aranda, E.; de Souza, B.; Bistoni, G.; Neese, F.; Sampedro, D.; Izsák, R.: Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science 12 (8), S. 2916 - 2924 (2021)

Beck, M. E.; Riplinger, C.; Neese, F.; Bistoni, G.: Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. Journal of Computational Chemistry 42 (5), S. 293 - 302 (2021)

Ni, Z.; Guo, Y.; Neese, F.; Li, W.; Li, S.: Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 17 (2), S. 756 - 766 (2021)

Ravera, E.; Gigli, L.; Czarniecki, B.; Lang, L.; Kümmerle, R.; Parigi, G.; Piccioli, M.; Neese, F.; Luchinat, C.: A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic Chemistry 60 (3), S. 2068 - 2075 (2021)

Datta, D.; Saitow, M.; Sandhöfer, B.; Neese, F.: ⁵⁷Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics 153 (20), 204101 (2020)

Chakarawet, K.; Atanasov, M.; Marbey, J.; Bunting, P. C.; Neese, F.; Hill, S.; Long, J. R.: Strong Electronic and Magnetic Coupling in M₄ (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society 142 (45), S. 19161 - 19169 (2020)

Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F.: Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 16 (11), S. 6950 - 6967 (2020)

Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F.: Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics 118 (21-22), e1764644 (2020)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42), S. 18174 - 18190 (2020)

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F.: Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters 11 (20), S. 8735 - 8744 (2020)

Altun, A.; Neese, F.; Bistoni, G.: Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 16 (10), S. 6142 - 6149 (2020)

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A.: Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 124 (40), S. 8761 - 8771 (2020)

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F.: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics 118 (19-20), e1797916 (2020)