Publikationen von Frank Neese

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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 125 (45), S. 9932 - 9939 (2021)

Garcia-Ratés, M.; Becker, U.; Neese, F.: Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry 42 (27), S. 1959 - 1973 (2021)

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 12 (38), S. 12785 - 12793 (2021)

Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D.: A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 17 (10), S. 6366 - 6386 (2021)