| 1 |
Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian
Tabrizi SG, Arbuznikov AV, Kaupp M
Journal of Physical Chemistry A, 123(12), 2361, 2019 |
| 2 |
Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn-12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations
Tabrizi SG, Arbuznikov AV, Kaupp M
Journal of Physical Chemistry A, 120(34), 6864, 2016 |
| 3 |
A Relativistic Quantum-Chemical Analysis of the trans Influence on H-1 NMR Hydride Shifts in Square-Planar Platinum(II) Complexes
Greif AH, Hrobarik P, Hrobarikova V, Arbuznikov AV, Autschbach J, Kaupp M
Inorganic Chemistry, 54(15), 7199, 2015 |
| 4 |
Evaluation of a Combination of Local Hybrid Functionals with DFT-D3 Corrections for the Calculation of Thermochemical and Kinetic Data
Theilacker K, Arbuznikov AV, Bahmann H, Kaupp M
Journal of Physical Chemistry A, 115(32), 8990, 2011 |
| 5 |
Local Hybrid Functionals with an Explicit Dependence on Spin Polarization
Arbuznikov AV, Bahmann H, Kaupp M
Journal of Physical Chemistry A, 113(43), 11898, 2009 |
| 6 |
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
Arbuznikov AV, Kaupp M
Chemical Physics Letters, 440(1-3), 160, 2007 |
| 7 |
Nuclear shielding constants from localized local hybrid exchange-correlation potentials
Arbuznikov AV, Kaupp M
Chemical Physics Letters, 442(4-6), 496, 2007 |
| 8 |
Construction of local hybrid exchange-correlation potentials and their evaluation for nuclear shielding constants
Arbuznikov AV, Kaupp M
Chemical Physics Letters, 386(1-3), 8, 2004 |
| 9 |
Unrestricted open-shell Kohn-Sham scheme with local hybrid exchange-correlation potentials: improved calculation of electronic g-tensors for transition-metal complexes
Arbuznikov AV, Kaupp M
Chemical Physics Letters, 391(1-3), 16, 2004 |
| 10 |
Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory
Arbuznikov AV, Vaara J, Kaupp M
Journal of Chemical Physics, 120(5), 2127, 2004 |
