Single-molecule magnets and polyradicals
Molecules with several unpaired electrons (often called single-molecule magnets)
can be used as building blocks of novel magnetic materials and hardware for quantum computers.
Typical designs include purely organic molecules (diradicals, triradicals, etc) or molecules with one or
several transition metals. We develop new theoretical tools for describing SMMs and use these tools to
characterize interesting species, often in collaboration with experimentalists.
Related Publications
301. S. Kaehler, A. Cebreiro, P. Pokhilko, D. Casanova, and A.I. Krylov
State-interaction approach for evaluating g-tensors within EOM-CC and RAS-CI frameworks: Theory and benchmarks
J. Phys. Chem. A
127, 8459 – 8472
(2023)
Abstract
PDF Supporting info
290. M. Alessio, S. Kotaru, G. Giudetti, and A.I. Krylov
Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior
J. Phys. Chem. C
127, 3647 – 3659
(2023)
Abstract
PDF Supporting info
288. S. Kotaru, M. Alessio, S. Kaehler, and A.I. Krylov
Magnetic exchange interactions in binuclear and tetranuclear iron (III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians
J. Comp. Chem.
44, 367 – 380
(2023)
Abstract
PDF
285. S. Kotaru, P. Pokhilko, and A.I. Krylov
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory:
Implementation and benchmark calculations
J. Chem. Phys.
157, 224110
(2022)
Abstract
PDF Supporting info
267. M. Alessio and A.I. Krylov
Equation-of-motion coupled-cluster protocol for calculating magnetic properties:
Theory and applications to single-molecule magnets
J. Chem. Theo. Comp.
17, 4225 – 4241
(2021)
Abstract
PDF Supporting info
240. P. Pokhilko and A. I. Krylov
Effective Hamiltonians derived from equation-of-motion coupled-cluster wave-functions: Theory and application to the Hubbard and Heisenberg Hamiltonians
J. Chem. Phys.
152, 094108
(2020)
Abstract
PDF Supporting info
236. P. Pokhilko, D. Izmodenov, and A. I. Krylov
Extension of frozen natural orbital approximation to open-shell references:
Theory, implementation, and application to single-molecule magnets
J. Chem. Phys.
152, 034105
(2020)
Abstract
PDF Supporting info
226. P. Pokhilko and A. I. Krylov
Quantitative El-Sayed rules for many-body wavefunctions from spinless transition density matrices
J. Phys. Chem. Lett.
10, 4857 – 4862
(2019)
Abstract
PDF Supporting info
224. P. Pokhilko, E. Epifanovsky, and A. I. Krylov
General framework for calculating spin–orbit couplings using
spinless one-particle density matrices:
Theory and application to the equation-of-motion
coupled-cluster wave functions
J. Chem. Phys.
151, 034106
(2019)
Abstract
PDF
197. N. Orms and A. I. Krylov
Singlet-triplet energy gaps and the degree of
diradical character in binuclear copper molecular magnets
characterized by spin-flip density functional theory
Phys. Chem. Chem. Phys. 20, 13095 – 13662
(2018)
Abstract
PDF Supporting info
194. N. Orms, D. R. Rehn, A. Dreuw, and A. I. Krylov
Characterizing bonding patterns in diradicals and triradicals by
density-based wave function analysis: A uniform approach
J. Chem. Theo. Comp. 14, 638 – 648
(2018)
Abstract
PDF