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Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin.
Inorg Chem
May 2021
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
Blue copper proteins continue to challenge experiment and theory with their electronic structure and spectroscopic properties that respond sensitively to the coordination environment of the copper ion. In this work, we report state-of-the art electronic structure studies for geometric and spectroscopic properties of the archetypal "Type I" copper protein azurin in its Cu(II) state. A hybrid quantum mechanics/molecular mechanics (QM/MM) approach is used, employing both density functional theory (DFT) and coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) methods for the QM region, the latter method making use of the domain-based local pair natural orbital (DLPNO) approach.
View Article and Find Full Text PDFSpin-structures of the Bose-Einstein condensates with three kinds of spin-1 atoms.
Sci Rep
February 2020
School of Physics, Sun Yat-Sen University, Guangzhou, 510275, P.R. China.
We have performed a quantum mechanic calculation (including solving the coupled Gross-Pitaevskii equations to obtain the spatial wave functions, and diagonalizing the spin-dependent Hamiltonian in the spin-space to obtain the total spin state) together with an analytical analysis based on a classical model. Then, according to the relative orientations of the spins S, S and S of the three species, the spin-structures of the ground state can be classified into two types. In Type-I the three spins are either parallel or anti-parallel to each other, while in Type-II they point to different directions but remain to be coplanar.
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