This paper presents a number of new additions to the charge transfer multiplet calculations as used in the calculation of L edge X-ray absorption spectra of 3d and 4d transition metal systems, both oxides and coordination compounds. The focus of the paper is on the consequences of the optimized spectral simulations for the ground state, where we make use of a recently developed projection techn...

A concept combining optics and microwave pulses with the negative charge-state of the nitrogenvacancy (NV– ) center in diamond is demonstrated through experiments that are equivalent to single-qubit gates, and decoherence for this qubit is examined. The spin levels of the ground state provide the two-level system. Optical excitation provides polarization of these states. The polarized state is ...

The number of installations of the Spin model checking tool is steadily increasing. There are well over two thousand installations today, divided roughly evenly over academic and industrial sites. The tool itself also continues to evolve; it has more than doubled in size, and hopefully at least equally so in functionality, since it was rst distributed in early 1991. The tool runs on most standa...

a r t i c l e i n f o Keywords: Fe-bearing post-perovskite (MgSiO 3) ferrous and ferric iron (Fe 2 + and Fe 3 +) spin state crossover quadrupole splittings equation of state lower mantle D″ layer LDA + U Using density functional theory + Hubbard U (DFT + U) calculations, we investigate the spin states and nuclear hyperfine interactions of iron incorporated in magnesium silicate (MgSiO 3) post-p...

This work is a systematic study, showing a clear correlation between the nature of the lipid acyl chain and the spin states of cytochrome c interacting with different types of lipid membranes. According to the lipid acyl chain type, and the head group charge present in the bilayer, three spin states of cytochrome c were observed in different proportions: the native cytochrome c low spin state w...

Electron spin resonance (ESR) and absorption spectral studies are described which demonstrate two types of cyanide complex of Co(I1) human carbonic anhydrase B. High spin (S = 3/2) Co(I1) is present at the active site of the cobalt enzyme in the presence of both 1 and 2 eq of CN-’ at room temperature. At liquid nitrogen temperature the 1: 1 complex remains high spin, while the enzyme in the pre...