Publications of Frank Neese

Barone, V.; Alessansdrini, S.; Biczysko, M.; Cheeseman, J. R.; Clary, D. C.; McCoy, A. B.; DiRisio, R. J.; Neese, F.; Melosso, M.; Puzzarini, C. Computational Molecular Spectroscopy. Nature Reviews Methods primers 2021, 1, 38.

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.

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.

Kelai, M.; Cahier, B.; Atanasov, M.; Neese, F.; Tong, Y.; Zhang, L.; Bellec, A.; Iasco, O.; Rivière, E.; Guillot, R.; 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 2021, 8, 2395–2404.

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 2021, 143, 6560–6577.

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 2021, 154, 164110.

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.

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.

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.

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.

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 2021, 12, 2916–2924.

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 2021, 42, 293–302.

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 2021, 17, 756–766.

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 2021, 60, 2068–2075.

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 2020, 153, 204101.

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 2020, 142, 19161–19169.

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.

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.

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

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 2020, 11, 8735–8744.