Publications of Frank Neese

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)

Lazorski, M. S.; Schapiro, I.; Gaddie, R. S.; Lehnig, A. P.; Atanasov, M.; Neese, F.; Steiner, U. E.; Elliott, C. M.: Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(I)-viologen dyad assemblies. Chemical Science 11 (21), pp. 5511 - 5525 (2020)

Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G. et al.; Bohle, F.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzner, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Mogren Al-Mogren, M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M.: The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics 152 (16), 164303 (2020)

Spiller, N.; Chilkuri, V. G.; DeBeer, S.; Neese, F.: Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis. European Journal of Inorganic Chemistry 2020 (15-16), pp. 1525 - 1538 (2020)

Flöser, B. M.; Guo, Y.; Riplinger, C.; Tuczek, F.; Neese, F.: Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation 16 (4), pp. 2224 - 2235 (2020)

Garcia-Ratés, M.; Neese, F.: Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. Journal of Computational Chemistry 41 (9), pp. 922 - 939 (2020)

Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F.: Mechanism of L_2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V^(IV)/V^(III) complexes. The Journal of Chemical Physics 152 (11), 114107 (2020)

Yepes, D.; Neese, F.; List, B.; Bistoni, G.: Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. Journal of the American Chemical Society 142 (7), pp. 3613 - 3625 (2020)

Lang, L.; Atanasov, M.; Neese, F.: Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The Journal of Physical Chemistry A 124 (5), pp. 1025 - 1037 (2020)

Jung, J.; Löffler, S. T.; Langmann, J.; Heinemann, F. W.; Bill, E.; Bistoni, G.; Scherer, W.; Atanasov, M.; Meyer, K.; Neese, F.: Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society 142 (4), pp. 1864 - 1870 (2020)

Schulz, A.-C.; Frielingsdorf, S.; Pommerening, P.; Lauterbach, L.; Bistoni, G.; Neese, F.; Oestreich, M.; Lenz, O.: Formyltetrahydrofolate Decarbonylase Synthesizes the Active Site CO Ligand of O₂-Tolerant [NiFe] Hydrogenase. Journal of the American Chemical Society 142 (3), pp. 1457 - 1464 (2020)

Chilkuri, V. G.; DeBeer, S.; Neese, F.: Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers. Inorganic Chemistry 59 (2), pp. 984 - 995 (2020)

Rolfes, J. D.; van Gastel, M.; Neese, F.: Where Is the Fluoro Wall?: A Quantum Chemical Investigation. Inorganic Chemistry 59 (2), pp. 1556 - 1565 (2020)

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R.: Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation 16 (1), pp. 564 - 575 (2020)

Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F.: Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T₀/T)]. The Journal of Chemical Physics 152 (2), 024116 (2020)

Liakos, D. G.; Guo, Y.; Neese, F.: Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. The Journal of Physical Chemistry A 124 (1), pp. 90 - 100 (2020)

Lang, L.; Sivalingam, K.; Neese, F.: The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory. The Journal of Chemical Physics 152 (1), 014109 (2020)

Chang, H.-C.; Lin, Y.-H.; Werlé, C.; Neese, F.; Lee, W.-Z.; Bill, E.; Ye, S.: Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl. Angewandte Chemie, International Edition 58 (49), pp. 17589 - 17593 (2019)

Altun, A.; Neese, F.; Bistoni, G.: HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 15 (11), pp. 5894 - 5907 (2019)