Publikationen von Frank Neese

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 (angenommen)

Wang, Z.; Neese, F.: Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of Chemical Physics 158 (18), 184102 (2023)

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 158 (15), 154108 (2023)

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 19 (7), S. 2039 - 2047 (2023)

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 158 (12), 124120 (2023)

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 158 (12), 124120 (2023)

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 62 (7), S. 3153 - 3161 (2023)

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 44 (3), S. 406 - 421 (2023)

Neese, F.: The SHARK integral generation and digestion system. Journal of Computational Chemistry 44 (3), S. 381 - 396 (2023)

Teale, A. M.; Helgaker, T.; Savin, A.; Adamo, C.; Aradi, B.; Arbuznikov, A. V.; Ayers, P. W.; Baerends, E. J.; Barone, V.; Calaminici, P. et al.; 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, . 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 24 (47), S. 28700 - 28781 (2022)

Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D. et al.; 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 13 (42), S. 12358 - 12366 (2022)

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 18 (11), S. 6510 - 6521 (2022)

Moseley, D. H.; Liu, Z.; Bone, A. N.; Stavretis, S. E.; Singh, S. K.; Atanasov, M.; Lu, Z.; Ozerov, M.; Thirunavukkuarasu, K.; Cheng, Y. et al.; 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 61 (43), S. 17123 - 17136 (2022)

Neese, F.: Software update: The ORCA program system—Version 5.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1606 (2022)

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 24 (35), S. 20760 - 20775 (2022)

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 13 (34), S. 10029 - 10047 (2022)

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 157 (8), 084120 (2022)

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 13 (30), S. 8848 - 8859 (2022)

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 24 (23), S. 14228 - 14241 (2022)