Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (585)
2023
Zeitschriftenartikel
Exchange Interactions and Magnetic Properties of a Molecular Mn18-Ring Complex. Chemistry – A European Journal (angenommen)
Zeitschriftenartikel
158 (18), 184102 (2023)
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of Chemical Physics
Zeitschriftenartikel
158 (15), 154108 (2023)
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of Chemical Physics
Zeitschriftenartikel
19 (7), S. 2039 - 2047 (2023)
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation
Zeitschriftenartikel
158 (12), 124120 (2023)
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
Zeitschriftenartikel
158 (12), 124120 (2023)
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
Zeitschriftenartikel
62 (7), S. 3153 - 3161 (2023)
On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic Chemistry
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