Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
about
Pressure-induced magnetic crossover driven by hydrogen bonding in CuF₂(H₂O)₂(3-chloropyridine).Strong magnetic frustration and anti-site disorder causing spin-glass behavior in honeycomb Li2RhO3.Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.On the importance of thermal effects and crystalline disorder in the magnetism of benzotriazinyl-derived organic radicals.Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules.Determination and prediction of the magnetic anisotropy of Mn ions.Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation.Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction.Magnetic coupling constants of self-assembled Cu(II) [3×3] grids: alternative spin model from theoretical calculations.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Insights on spin polarization through the spin density source function.Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis.Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies.A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems.Prediction of Extremely Strong Antiferromagnetic Superexchange in Silver(II) Fluorides: Challenging the Oxocuprates(II).Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications.Slow magnetic relaxation in a dimeric Mn2Ca2 complex enabled by the large Mn(iii) rhombicity.Pentagonal Bipyramid FeII Complexes: Robust Ising-Spin Units towards Heteropolynuclear Nanomagnets.Extraordinarily Large Ferromagnetic Coupling (J≥150 cm-1 ) by Electron Delocalization in a Heterometallic Mo≣Mo-Ni Chain Complex.Comparison of fully internally and strongly contracted multireference configuration interaction procedures.Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases.Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)-polypyridyl complexes.A three-dimensional CdII coordination polymer constructed from 1,1'-biphenyl-2,2',5,5'-tetracarboxylate and 1,4-bis(1H-imidazol-1-yl)benzene ligands.Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain.Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases.Density-matrix renormalization group algorithm with multi-level active space.Two isoreticular metal-organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery.Nearly compensated exchange in the dimer compound callaghaniteCu2Mg2(CO3)(oH)6·2H2OIdentification of a spin-coupled Mo(iii) in the nitrogenase iron–molybdenum cofactor
P2860
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P2860
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh
2013年學術文章
@zh-hant
name
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@en
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@nl
type
label
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@en
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@nl
prefLabel
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@en
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@nl
P50
P356
P1433
P1476
Magnetic interactions in molec ...... tion of magnetic Hamiltonians.
@en
P2093
Jean Paul Malrieu
P304
P356
10.1021/CR300500Z
P577
2013-10-08T00:00:00Z