Nuclear Magnetic Resonance Chemical Shifts from Hybrid DFT QM/MM Calculations
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Developments towards an understanding of the nature of conductance at the interface between two different metallic layers – ferromagnetic and non magnetic – as well as the discovery of giant magnetoresistance have stirred attention from both the scientific ...
A general approach for structural interpretation of local disorder in partially ordered solids is proposed, combining high-resolution two-dimensional (2D) nuclear magnetic resonance (NMR) and first principles calculations. We show that small chemical shift ...
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The molecular dynamics of a series of organometallic complexes covalently bound to amorphous silica surfaces is determined experimentally using solid-state nuclear magnetic resonance (NMR) spectroscopy and density functional theory calculations (DFT). The ...
The phenomenon of magnetism is one of the key components of today's technological progress. Magnetic interactions and magnetic materials are essential for the scientific disciplines of physics, chemistry and biology, making this subject truly multidiscipli ...
Almost half of the proteome of living organisms is constituted of metalloproteins. Unfortunately, the ability of the current generation of molecular dynamics pairwise-additive forcefields to properly describe metal pockets is severely lacking due to the in ...
Scalar (J) couplings in solid-state NMR spectroscopy are sensitive to covalent through-bond interactions that make them informative structural probes for a wide range of complex materials. Until now, however, they have been generally unsuitable for use in ...
A widely-tunable single-mode 1.3 mu m vertical-cavity surface-emitting laser structure incorporating a microelectromechanical system-tunable high-index-contrast subwavelength grating (HCG) mirror is suggested and numerically investigated. A linear tuning r ...
Institute of Electrical and Electronics Engineers2010