Stoll, C.; Atanasov, M.; Bandemehr, J.; Neese, F.; Pietzonka, C.; Kraus, F.; Karttunen, A. J.; Seibald, M.; Heymann, G.; Huppertz, H. Coexistence of Two Different Distorted Octahedral [MnF₆]³⁻ Sites in K₃[MnF₆]: Manifestation in Spectroscopy and Magnetism. Chemistry – A European Journal 2021, 27, 9801–9813.

Lechner, M. H.; Izsák, R.; Nooijen, M.; Neese, F. A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics 2021, 119, e1939185.

Ghosh, S.; Neese, F.; Izsák, R.; Bistoni, G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation 2021, 17, 3348–3359.

Guo, Y.; Sivalingam, K.; Kollmar, C.; Neese, F. Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. The Journal of Chemical Physics 2021, 154, 214113.

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.

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.

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.