Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
A methodology for the rigorous nonperturbative derivation of magnetic pseudospin
Hamiltonians of mononuclear complexes and fragments based on ab initio calculations of …
Hamiltonians of mononuclear complexes and fragments based on ab initio calculations of …
Theoretical understanding of anisotropy in molecular nanomagnets
LF Chibotaru - Molecular nanomagnets and related phenomena, 2015 - Springer
The study of magnetic anisotropy in metal complexes is at the forefront of current molecular
magnetism research because it represents the key property for potential application of …
magnetism research because it represents the key property for potential application of …
Electrical Spin Driving by -Matrix Modulation in Spin-Orbit Qubits
In a semiconductor spin qubit with sizable spin-orbit coupling, coherent spin rotations can be
driven by a resonant gate-voltage modulation. Recently, we have exploited this opportunity …
driven by a resonant gate-voltage modulation. Recently, we have exploited this opportunity …
Synthesis, structure, and zero-field SMM behavior of homometallic Dy2, Dy4, and Dy6 complexes
The synthesis, structure, and magnetic properties of three DyIII complexes of different
nuclearity,[Dy2 (H2L) 2 (NO3)][NO3]· 2H2O· CH3OH (1),[Dy4 (HL) 2 (piv) 4 (OH) 2](2), and …
nuclearity,[Dy2 (H2L) 2 (NO3)][NO3]· 2H2O· CH3OH (1),[Dy4 (HL) 2 (piv) 4 (OH) 2](2), and …
Classification and magic magnetic field directions for spin-orbit-coupled double quantum dots
The spin of a single electron confined in a semiconductor quantum dot is a natural qubit
candidate. Fundamental building blocks of spin-based quantum computing have been …
candidate. Fundamental building blocks of spin-based quantum computing have been …
Magnetic anisotropy and mechanism of magnetic relaxation in Er (III) single-ion magnets
Magnetic anisotropy is a key component in the design of single-molecule magnets (SMMs)
possessing a large barrier height for magnetization reversal. Lanthanide-based SMMs are …
possessing a large barrier height for magnetization reversal. Lanthanide-based SMMs are …
Mechanism of magnetisation relaxation in {M III2 Dy III2}(M= Cr, Mn, Fe, Al)“Butterfly” complexes: how important are the transition metal ions here?
We describe the synthesis, characterisation and magnetic studies of four tetranuclear,
isostructural “butterfly” heterometallic complexes:[MIII2LnIII2 (μ3-OH) 2 (p-Me-PhCO2) 6 (L) …
isostructural “butterfly” heterometallic complexes:[MIII2LnIII2 (μ3-OH) 2 (p-Me-PhCO2) 6 (L) …
Magnetic Properties and Electronic Structure of Neptunyl (VI) Complexes: Wavefunctions, Orbitals, and Crystal‐Field Models
The electronic structure and magnetic properties of neptunyl (VI), NpO22+, and two neptunyl
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …
Electrical manipulation of semiconductor spin qubits within the -matrix formalism
We discuss the modeling of the electrical manipulation of spin qubits in the linear-response
regime where the Rabi frequency is proportional to the magnetic field and to the radio …
regime where the Rabi frequency is proportional to the magnetic field and to the radio …