Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (598)
2023
Zeitschriftenartikel
44 (3), S. 406 - 421 (2023)
Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry
Zeitschriftenartikel
44 (3), S. 381 - 396 (2023)
The SHARK integral generation and digestion system. Journal of Computational Chemistry 2022
Zeitschriftenartikel
24 (47), S. 28700 - 28781 (2022)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics
Zeitschriftenartikel
A “non-magnetic” triplet bismuthinidene enabled by relativity. ChemRxiv: the Preprint Server for Chemistry (2022)
Zeitschriftenartikel
13 (42), S. 12358 - 12366 (2022)
Calculation of exchange couplings in the electronically excited state of molecular three-spin systems. Chemical Science
Zeitschriftenartikel
18 (11), S. 6510 - 6521 (2022)
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
Zeitschriftenartikel
61 (43), S. 17123 - 17136 (2022)
Comprehensive Studies of Magnetic Transitions and Spin–Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh3)2I2. Inorganic Chemistry
Zeitschriftenartikel
12 (5), e1606 (2022)
Software update: The ORCA program system—Version 5.0. Wiley Interdisciplinary Reviews: Computational Molecular Science
Zeitschriftenartikel
24 (35), S. 20760 - 20775 (2022)
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
Zeitschriftenartikel
13 (34), S. 10029 - 10047 (2022)
Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands. Chemical Science
Zeitschriftenartikel
157 (8), 084120 (2022)
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
Zeitschriftenartikel
13 (30), S. 8848 - 8859 (2022)
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalysts. Chemical Science
Zeitschriftenartikel
24 (23), S. 14228 - 14241 (2022)
Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies? Physical Chemistry Chemical Physics
Zeitschriftenartikel
144 (18), S. 8038 - 8053 (2022)
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
Zeitschriftenartikel
156 (15), 154115 (2022)
Theoretical analysis of the long-distance limit of NMR chemical shieldings. The Journal of Chemical Physics
Zeitschriftenartikel
18 (4), S. 2292 - 2307 (2022)
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
Zeitschriftenartikel
18 (3), S. 1619 - 1632 (2022)
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
Zeitschriftenartikel
144 (6), S. 2637 - 2656 (2022)
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
Zeitschriftenartikel
61 (1), S. 178 - 192 (2022)
First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr3+ Ions in Emeralds. Inorganic Chemistry 2021
Zeitschriftenartikel
155 (23), 234104 (2021)
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices. The Journal of Chemical Physics