Publikationen von Frank Neese

Zeitschriftenartikel (575)

2022
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
Neese, F.: Software update: The ORCA program system—Version 5.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1606 (2022)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
Foglia, N. O.; Manganas, 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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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 (2022)
Zeitschriftenartikel
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)
Zeitschriftenartikel
Neese, F.: The SHARK integral generation and digestion system. Journal of Computational Chemistry (2022)
Zeitschriftenartikel
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 144 (18), S. 8038 - 8053 (2022)
Zeitschriftenartikel
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 156 (15), 154115 (2022)
Zeitschriftenartikel
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 18 (4), S. 2292 - 2307 (2022)
Zeitschriftenartikel
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 18 (3), S. 1619 - 1632 (2022)
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Chatterjee, S.; Harden, I.; Bistoni, G.; Castillo, R. G.; Chabbra, S.; van Gastel, M.; Schnegg, A.; Bill, E.; Birrell, J. A.; Morandi, B. et al.; 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 144 (6), S. 2637 - 2656 (2022)
Zeitschriftenartikel
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 61 (1), S. 178 - 192 (2022)
2021
Zeitschriftenartikel
Kollmar, C.; Sivalingam, K.; Guo, Y.; Neese, F.: An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices. The Journal of Chemical Physics 155 (23), 234104 (2021)
Zeitschriftenartikel
Chakarawet, K.; Atanasov, M.; Ellis, J. E.; Lukens Jr., W. W.; Young Jr., V. G.; Chatterjee, R.; Neese, F.; Long, J. R.: Effect of Spin–Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. Inorganic Chemistry 60 (23), S. 18553 - 18560 (2021)
Zeitschriftenartikel
Spiller, N.; Bjornsson, R.; DeBeer, S.; Neese, F.: Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry 60 (23), S. 18031 - 18047 (2021)
Zeitschriftenartikel
Cramer, H. H.; Ye, S.; Neese, F.; Werlé, C.; Leitner, W.: Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level—How to Control the Catalytic Network? JACS Au 1 (11), S. 2058 - 2069 (2021)
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