Publications of Frank Neese

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 42 (5), pp. 293 - 302 (2021)

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 17 (2), pp. 756 - 766 (2021)

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 60 (3), pp. 2068 - 2075 (2021)

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 153 (20), 204101 (2020)

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 142 (45), pp. 19161 - 19169 (2020)

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 16 (11), pp. 6950 - 6967 (2020)

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 118 (21-22), e1764644 (2020)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42), pp. 18174 - 18190 (2020)

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 11 (20), pp. 8735 - 8744 (2020)

Altun, A.; Neese, F.; Bistoni, G.: Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 16 (10), pp. 6142 - 6149 (2020)

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A.: Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 124 (40), pp. 8761 - 8771 (2020)

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F.: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics 118 (19-20), e1797916 (2020)

Hillenbrand, J.; van Gastel, M.; Bill, E.; Neese, F.; Fürstner, A.: Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-tert-Butoxymolybdenum. Journal of the American Chemical Society 142 (38), pp. 16392 - 16402 (2020)

Sanakis, Y.; Krzystek, J.; Maganas, D.; Grigoropoulos, A.; Ferentinos, E.; Kostakis, M. G.; Petroulea, V.; Pissas, M.; Thirunavukkuarasu, K.; Wernsdorfer, W. et al.; Neese, F.; Kyritsis, P.: Magnetic Properties and Electronic Structure of the S = 2 Complex [Mn^III{(OPPh₂)₂N}₃] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 59 (18), pp. 13281 - 13294 (2020)

Kumar, A.; Neese, F.; Valeev, E. F.: Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. The Journal of Chemical Physics 153 (9), 094105 (2020)

Tran, V. A.; Neese, F.: Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. The Journal of Chemical Physics 153 (5), 054105 (2020)

Rolfes, J. D.; Neese, F.; Pantazis, D. A.: All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry 41 (20), pp. 1842 - 1849 (2020)

Ghosh, S.; Das, S.; De, C. K.; Yepes, D.; Neese, F.; Bistoni, G.; Leutzsch, M.; List, B.: Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene. Angewandte Chemie International Edition 59 (30), pp. 12347 - 12351 (2020)

Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.: The ORCA quantum chemistry program package. The Journal of Chemical Physics 152 (22), 224108 (2020)

Kollmar, C.; Sivalingam, K.; Neese, F.: An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics 152 (21), 214110 (2020)