Publikationen von Frank Neese
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Zeitschriftenartikel (623)
2021
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Neese, F. Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics 2021, 154, 214111.
Zeitschriftenartikel
Chilkuri, V. G.; Neese, F. Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry 2021, 42, 982–1005.
Zeitschriftenartikel
Neese, F.; ; Computational molecular spectroscopy. Nature Reviews Methods primers 2021, 1, 38.
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Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F. Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry 2021, 60, 7399–7412.
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Chilkuri, V. G.; Neese, F. Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation 2021, 17, 2868–2885.
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Cahier, B.; Atanasov, M.; Neese, F.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Robust magnetic anisotropy of a monolayer of hexacoordinate Fe(II) complexes assembled on Cu(111). Inorganic Chemistry Frontiers 2021, 8, 2395–2404.
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Schulz, C. E.; ; 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 2021, 143, 6560–6577.
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Stoychev, G. L.; Auer, A. A.; ; Neese, F. DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics 2021, 154, 164110.
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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 2021, 143, 5643–5648.
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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 2021, 60, 4966–4985.
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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 2021, 12, 4463–4476.
Zeitschriftenartikel
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 2021, 17, 1858–1873.
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Berraud-Pache, R.; ; de Souza, B.; Bistoni, G.; Neese, F.; ; Izsák, R. Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science 2021, 12, 2916–2924.
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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 2021, 42, 293–302.
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Neese, F.; ; Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 2021, 17, 756–766.
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Atanasov, M.; ; ; Neese, F.; ; 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 2020, 142, 19161–19169.
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Zeitschriftenartikel
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 2020, 16, 6950–6967.
Zeitschriftenartikel
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 2020, 118, e1764644.