Nitrene Transfer Catalyzed by a Non-Heme Iron Enzyme and Enhanced by Non-Native Small-Molecule Cofactors

Transition-metal catalysis is a powerful tool for the construction of chemical bonds. Here we show that a non-heme iron enzyme can catalyze olefin aziridination and nitrene C–H insertion, and that these activities can be improved by directed evolution. The non-heme iron center allows for facile modification of the primary coordination sphere by addition of metal-coordinating molecules, enabling control over enzyme activity and selectivity using small molecules

On the inverse image of pattern classes under bubble sort

Let B be the operation of re-ordering a sequence by one pass of bubble sort. We completely answer the question of when the inverse image of a principal pattern class under B is a pattern class.Comment: 11 page

Canonical density matrix perturbation theory

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical density matrix perturbation theory can be used to calculate temperature dependent response properties from the coupled perturbed self-consistent field equations as in density functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large non-metallic materials and metals at high temperatures.Comment: 21 pages, 3 figure

Spin wave dispersion in La2CuO4

We calculate the antiferromagnetic spin wave dispersion in the half-filled Hubbard model for a two-dimensional square lattice and find it to be in excellent agreement with recent high-resolution inelastic neutron scattering performed on La2CuO4 [Phys. Rev. Lett. 86, 5377 (2001)].Comment: typos correcte

Thermal state entanglement in harmonic lattices

We investigate the entanglement properties of thermal states of the harmonic lattice in one, two and three dimensions. We establish the value of the critical temperature for entanglement between neighbouring sites and give physical reasons. Further sites are shown to be entangled only due to boundary effects. Other forms of entanglement are addressed in the second part of the paper by using the energy as witness of entanglement. We close with a comprehensive diagram showing the different phases of entanglement versus complete separability and propose techniques to swap and tune entanglement experimentally.Comment: 9 pages, 4 figure

Susceptibility of the 2D S=1/2 Heisenberg antiferromagnet with an impurity

We use a quantum Monte Carlo method (stochastic series expansion) to study the effects of a magnetic or nonmagnetic impurity on the magnetic susceptibility of the two-dimensional Heisenberg antiferromagnet. At low temperatures, we find a log-divergent contribution to the transverse susceptibility. We also introduce an effective few-spin model that can quantitatively capture the differences between magnetic and nonmagnetic impurities at high and intermediate temperatures.Comment: 5 pages, 4 figures, v2: Updated data in figures, minor changes in text, v3: Final version, cosmetic change

Interpretation of the ion mass spectra in the mass range 25-35 obtained in the inner coma of Halley's comet by the HIS-sensor of the Giotto IMS Experiment

The IMS-HIS double-focussing mass spectrometer that flew on the Giotto spacecraft covered the mass per charge range from 12 to 56 (AMU/e). By comparing flight data, calibration data, and results of model calculations of the ion population in the inner coma, the absolute mass scale is established, and ions in the mass range 25 to 35 are identified. Ions resulting from protonation of molecules with high proton affinity are relatively abundant, enabling us to estimate relative source strengths for H2CO, CH3OH, HCN, and H2S, providing for the first time a positive in situ measurement of methanol. Also, upper limits for NO and some hydrocarbons are derived