Publications of Frank Neese

Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D. J.; DeBeer, S.; Neese, F.; Cornellà, J. Synthesis and Isolation of a Triplet Bismuthinidene with a Quenched Magnetic Response. Science 2023, 380, 1043–1048.

Bandemehr, J.; Atanasov, M.; Rao, S. V.; Neese, F.; Pietzonka, C.; Ivlev, S. I.; Kraus, F. Exchange Interactions and Magnetic Properties of a Molecular Mn₁₈-Ring Complex. Chemistry – A European Journal 2023, 29, e202203449.

Izsák, R.; Ivanov, A. V.; Blunt, N. S.; Holzmann, N.; Neese, F. Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation 2023, 19, 2703–2720.

Drosou, M.; Comas-Vilà, G.; Neese, F.; Salvador, P.; Pantazis, D. A. Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 2023, 145, 10604–10621.

Wang, Z.; Neese, F. Development of NOTCH, an all-Electron, Beyond-NDDO Semiempirical Method: Application to Diatomic Molecules. The Journal of Chemical Physics 2023, 158, 184102.

Foglia, N.; De Souza, B.; Maganas, D.; Neese, F. Including Vibrational Effects in Magnetic Circular Dichroism Spectrum Calculations in the Framework of Excited State Dynamics. The Journal of Chemical Physics 2023, 158, 154108.

Altun, A.; Riplinger, C.; Neese, F.; Bistoni, G. Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation 2023, 19, 2039–2047.

Guo, Y.; Pavošević, F.; Sivalingam, K.; Becker, U.; Valeev, E. F.; Neese, F. SparseMaps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. VI. Linear-Scaling Explicitly Correlated N-Electron Valence State Perturbation Theory with Pair Natural Orbital. The Journal of Chemical Physics 2023, 158, 124120.

Weller, R.; Atanasov, M.; Demeshko, S.; Chen, T.-Y.; Mohelsky, I.; Bill, E.; Orlita, M.; Meyer, F.; Neese, F.; Werncke, C. G. On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic Chemistry 2023, 62, 3153–3161.

Izsák, R.; Riplinger, C.; Blunt, N. S.; de Souza, B.; Holzmann, N.; Crawford, O.; Camps, J.; Neese, F.; Schopf, P. Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications. Journal of Computational Chemistry 2023, 44, 406–421.

Neese, F. The SHARK Integral Generation and Digestion System. Journal of Computational Chemistry 2023, 44, 381–396.

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.