Publications of Frank Neese

Lechner, M. H.; Neese, F.; Izsák, R.: An excited state coupled-cluster study on indigo dyes. Molecular Physics, e1965235 (2021)

Ásgeirsson, V.; Birgisson, B. O.; Bjornsson, R.; Becker, U.; Neese, F.; Riplinger, C.; Jónsson, H.: Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation 17 (8), pp. 4929 - 4945 (2021)

Haack, A.; Hillenbrand, J.; van Gastel, M.; Fürstner, A.; Neese, F.: Spectroscopic and Theoretical Study on Siloxy-Based Molybdenum and Tungsten Alkylidyne Catalysts for Alkyne Metathesis. ACS Catalysis 11 (15), pp. 9086 - 9101 (2021)

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 27 (38), pp. 9801 - 9813 (2021)

Lechner, M. H.; Izsák, R.; Nooijen, M.; Neese, F.: A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics 119 (21-22), e1939185 (2021)

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 17 (6), pp. 3348 - 3359 (2021)

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 154 (21), 214113 (2021)

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 154 (21), 214111 (2021)

Chilkuri, V. G.; Neese, F.: Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry 42 (14), pp. 982 - 1005 (2021)

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 1, 38 (2021)

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 60 (10), pp. 7399 - 7412 (2021)

Chilkuri, V. G.; Neese, F.: Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation 17 (5), pp. 2868 - 2885 (2021)

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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 2916 - 2924 (2021)