Publications of Frank Neese

Bhattacharjee, S.; Isegawa, M.; Garcia-Ratés, M.; Neese, F.; Pantazis, D. A.: Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of Chemical Theory and Computation 18 (3), pp. 1619 - 1632 (2022)

Chatterjee, S.; Harden, I.; Bistoni, G.; Castillo, R. G.; Chabbra, S.; van Gastel, M.; Schnegg, A.; Bill, E.; Birrell, J. A.; Morandi, B. et al.; Neese, F.; DeBeer, S.: A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N–O Reagent as the “Amino” Source and “Oxidant”. Journal of the American Chemical Society 144 (6), pp. 2637 - 2656 (2022)

Atanasov, M.; Andreici Eftimie, E.-L.; Avram, N. M.; Brik, M. G.; Neese, F.: First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds. Inorganic Chemistry 61 (1), pp. 178 - 192 (2022)

Kollmar, C.; Sivalingam, K.; Guo, Y.; Neese, F.: An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices. The Journal of Chemical Physics 155 (23), 234104 (2021)

Chakarawet, K.; Atanasov, M.; Ellis, J. E.; Lukens Jr., W. W.; Young Jr., V. G.; Chatterjee, R.; Neese, F.; Long, J. R.: Effect of Spin–Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. Inorganic Chemistry 60 (23), pp. 18553 - 18560 (2021)

Spiller, N.; Bjornsson, R.; DeBeer, S.; Neese, F.: Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry 60 (23), pp. 18031 - 18047 (2021)

Cramer, H. H.; Ye, S.; Neese, F.; Werlé, C.; Leitner, W.: Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level—How to Control the Catalytic Network? JACS Au 1 (11), pp. 2058 - 2069 (2021)

Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G.: Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A 125 (45), pp. 9932 - 9939 (2021)

Garcia-Ratés, M.; Becker, U.; Neese, F.: Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry 42 (27), pp. 1959 - 1973 (2021)

Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G.: Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science 12 (38), pp. 12785 - 12793 (2021)

Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D.: A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 17 (10), pp. 6366 - 6386 (2021)

Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R.: An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics 155 (10), 104109 (2021)

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)