Publikationen von Frank Neese

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.

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 2021, 155, 234104.

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 2021, 60, 18553–18560.

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 2021, 60, 18031–18047.

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 2021, 1, 2058–2069.

Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A 2021, 125, 9932–9939.

Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry 2021, 42, 1959–1973.

Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science 2021, 12, 12785–12793.