Publikationen

Teale, A. M.; Helgaker, T.; Savin, A.; Adamo, C.; Aradi, B.; Arbuznikov, A. V.; Ayers, P. W.; Baerends, E. J.; Barone, V.; Calaminici, P.; Cancès, E.; Carter, E. A.; Chattaraj, P. K.; Chermette, H.; Ciofini, I.; Crawford, T. D.; De Proft, F.; Dobson, J. F.; Draxl, C.; Frauenheim, T.; Fromager, E.; Fuentealba, P.; Gagliardi, L.; Galli, G.; Gao, J.; Geerlings, P.; Gidopoulos, N.; Gill, P. M. W.; Gori-Giorgi, P.; Görling, A.; Gould, T.; Grimme, S.; Gritsenko, O.; Jensen, H. J. A.; Johnson, E. R.; Jones, R. O.; Kaupp, M.; Köster, A. M.; Kronik, L.; Krylov, A. I.; Kvaal, S.; Laestadius, A.; Levy, M.; Lewin, M.; Liu, S.; Loos, P.-F.; Maitra, N. T.; Neese, F.; Perdew, J. P.; Pernal, K.; Pernot, P.; Piecuch, P.; Rebolini, E.; Reining, L.; Romaniello, P.; Ruzsinszky, A.; Salahub, D. R.; Scheffler, M.; Schwerdtfeger, P.; Staroverov, V. N.; Sun, J.; Tellgren, E.; Tozer, D. J.; Trickey, S. B.; Ullrich, C. A.; Vela, A.; Vignale, G.; Wesolowski, T. A.; Xu, X.; Yang, W. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 2022, 24, 28700–28781.

Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D.; DeBeer, S.; Neese, F.; Cornella, J. A “non-magnetic” triplet bismuthinidene enabled by relativity. ChemRxiv: the Preprint Server for Chemistry 2022.

Franz, M.; Neese, F.; Richert, S. Calculation of exchange couplings in the electronically excited state of molecular three-spin systems. Chemical Science 2022, 13, 12358–12366.

Wang, Y.; Ni, Z.; Neese, F.; Li, W.; Guo, Y.; Li, S. Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. Journal of Chemical Theory and Computation 2022, 18, 6510–6521.

Moseley, D. H.; Liu, Z.; Bone, A. N.; Stavretis, S. E.; Singh, S. K.; Atanasov, M.; Lu, Z.; Ozerov, M.; Thirunavukkuarasu, K.; Cheng, Y.; Daemen, L. L.; Lubert-Perquel, D.; Smirnov, D.; Neese, F.; Ramirez-Cuesta, A. J.; Hill, S.; Dunbar, K. R.; Xue, Z.-L. Comprehensive Studies of Magnetic Transitions and Spin–Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh₃)₂I₂. Inorganic Chemistry 2022, 61, 17123–17136.

Neese, F. Software update: The ORCA program system—Version 5.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 2022, 12, e1606.

Atanasov, M.; Spiller, N.; Neese, F. Magnetic exchange and valence delocalization in a mixed valence [Fe²⁺Fe³⁺Te₂]⁺ complex: insights from theory and interpretations of magnetic and spectroscopic data. Physical Chemistry Chemical Physics 2022, 24, 20760–20775.

Tarrago, M.; Ye, S.; Neese, F. Electronic structure analysis of electrochemical CO₂ reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands. Chemical Science 2022, 13, 10029–10047.

Foglia, N. O.; Maganas, D.; Neese, F. Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects. The Journal of Chemical Physics 2022, 157, 084120.

Harden, I.; Neese, F.; Bistoni, G. An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalysts. Chemical Science 2022, 13, 8848–8859.

Bruno, G.; de Souza, B.; Neese, F.; Bistoni, G. Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies? Physical Chemistry Chemical Physics 2022, 24, 14228–14241.

Shafei, R.; Maganas, D.; Strobel, P. J.; Schmidt, P. J.; Schnick, W.; Neese, F. Electronic and Optical Properties of Eu²⁺-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective. Journal of the American Chemical Society 2022, 144, 8038–8053.

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F. Theoretical analysis of the long-distance limit of NMR chemical shieldings. The Journal of Chemical Physics 2022, 156, 154115.

Altun, A.; Neese, F.; Bistoni, G. Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation 2022, 18, 2292–2307.

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 2022, 18, 1619–1632.

Chatterjee, S.; Harden, I.; Bistoni, G.; Castillo, R. G.; Chabbra, S.; van Gastel, M.; Schnegg, A.; Bill, E.; Birrell, J. A.; Morandi, B.; 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 2022, 144, 2637–2656.

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 2022, 61, 178–192.