I. Leonov,1 A. N. Yaresko,2 V. N. Antonov,3 and V. I. Anisimov4 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute for Physics, University of Augsburg, Augsburg, Germany 2Max-Planck Institute for the Physics of Complex Systems, Dresden, Germany 3Institute of Metal Physics, Vernadskii Street, 03142 Kiev, Ukraine 4Institute of Metal Physics, Russian Academy of S...

Hybrid quantum mechanics/molecular mechanics (QM/MM) methods were employed to study electronic effects of 5,5'-substituents on the enantioselectivity of (salen)Mn catalysts. Correlations obtained from the QM/MM calculations elucidated electronic framework effects on enantioselectivity for (salen)Mn heterogenized in a metal-organic framework (MOF). The correlations also enabled fast ligand scree...

We introduce a well-defined and unbiased measure of the strength of correlations in quantum many-particle systems which is based on the relative von Neumann entropy computed from the density operator of correlated and uncorrelated states. The usefulness of this general concept is demonstrated by quantifying correlations of interacting electrons in the Hubbard model and in a series of transition...

We predict the occurrence of odd frequency equal-spin-triplet correlations at a normal metal-superconductor junction. This result is significant because are associated with presence dissipation-less pure spin current. Inserting spin-flipper interface junction excites correlations. The existence in absence mixed spin-triplet main take-home message this work. It tallies well measured local magnet...