19 research outputs found
Properties of low-lying states in some high-nuclearity Mn, Fe and V clusters: Exact studies of Heisenberg models
Using an efficient numerical scheme that exploits spatial symmetries and spin
parity, we have obtained the exact low-lying eigenstates of exchange
Hamiltonians for the high nuclearity spin clusters, Mn_{12}, Fe_8 and V_{15}.
The largest calculation involves the Mn_{12} cluster which spans a Fock space
of a hundred million. Our results show that the earlier estimates of the
exchange constants need to be revised for the Mn_{12} cluster to explain the
level ordering of low-lying eigenstates. In the case of the Fe_8 cluster,
correct level ordering can be obtained which is consistent with the exchange
constants for the already known clusters with butterfly structure. In the
V_{15} cluster, we obtain an effective Hamiltonian that reproduces exactly, the
eight low-lying eigenvalues of the full Hamiltonian.Comment: Revtex, 12 pages, 16 eps figures; this is the final published versio
The crystal structure of the zinc(II) derivative of O-ethylthioacetoacetate [Zn(OEtCOCHî—»CSCH3)2]
BetaMDGP: Protein Structure Determination Algorithm Based on the Beta-complex
International audienceThe molecular distance geometry problem (MDGP) is a fundamental problem in determining molecular structures from the NMR data. We present a heuristic algorithm, the BetaMDGP, which outperforms existing algorithms for solving the MDGP. The BetaMDGP algorithm is based on the beta-complex, which is a geometric construct extracted from the quasi-triangulation derived from the Voronoi diagram of atoms. Starting with an initial tetrahedron defined by the centers of four closely located atoms, the BetaMDGP determines a molecular structure by adding one shell of atoms around the currently determined substructure using the beta-complex. The proposed algorithm has been entirely implemented and tested with atomic arrangements stored in an NMR format created from PDB files. Experimental results are also provided to show the powerful capability of the proposed algorithm