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FeCoCp3 Molecular Magnets as Spin Filters
(American Chemical Society, 2015-05)
Metallorganic molecules have been proposed as excellent spin filters in molecular spintronics because of the large spin polarization of their electronic structure. However, most of the studies involving spin transport have ...
Quantum description of spin tunneling in magnetic molecules
(Elsevier B.V., 2007-01-15)
Starting from a phenomenological Hamiltonian originally written in terms of angular momentum operators we derive a new quantum angle-based Hamiltonian that allows for a discussion on the quantum spin tunneling. The study ...
Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
(American Chemical Society, 2010-02)
This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be ...
Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
(2002)
For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" ...
Spin tunneling in magnetic molecules: Quantitative estimates for Fe8 clusters
(Elsevier B.V., 2007-12-01)
Spin tunneling in the particular case of the magnetic molecular cluster octanuclear iron(III), Fe8, is treated by an effective Hamiltonian that allows for an angle-based description of the process. The presence of an ...
NMR chemical shielding and spin-spin coupling constants of liquid NHȝ: a systematic investigation using the sequential QM/MM method
(American Chemical Society, 2009-09)
The NMR spin coupling parameters, ¹J(N,H) and ²J(H,H), and the chemical shielding, σ(15N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate ...
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
(Taylor & Francis Ltd, 2017-12)
A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds ...
Conformational Analysis Of Small Molecules: Nmr And Quantum Mechanics Calculations
(Pergamon-Elsevier Science LTDOxford, 2016)
Spin-dependent transport through a chiral molecule in the presence of spin-orbit interaction and nonunitary effects
(American Physical Society, 2016-02)
Recent experiments have demonstrated the efficacy of chiral helically shaped molecules in polarizing the scattered electron spin, an effect termed chiral-induced spin selectivity. Here we solve a simple tight-binding model ...
Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
(Wiley, 2008-09)
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF ...