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Simulations of exact spin dynamics in systems of multiple nuclear spins are limited to relatively small numbers of spins by the large size of the Hamiltonian matrices for dipolar-coupled spin systems. We propose using the translational symmetry of periodic ...
The correlation between Si-29 chemical shifts and Si-O-Si bond angles in SiO2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs ...
The assignment of the NMR spectra of natural abundance medium-sized solid-state organic molecules still represents a challenging problem. In this paper, we show that a complete assignment of all the carbon-13, nitrogen-15, and proton NMR lines of a natural ...
A new method for the spin-state-selective coherence transfer is introduced based on the principles of adiabatic cross polarization. The method is called single-transition adiabatic cross polarization (ST-ACP). It was analyzed theor. for a scalar-coupled 2- ...
Rotationally resolved spectra in the 5 nu (1) region of (CH3OH)-C-13 reveal strong vibrational splittings, which by analogy to (CH3OH)-C-12, we assign to a resonance between 5 nu (1) and 4 nu (1)+nu (2). Accordingly, the vibrational dynamics on a subpicose ...
An approach for enhancing the NMR sensitivity of the central transition of spin-3/2 nuclei is presented. Through selective excitation of the satellite transitions using a fast 180 degrees phase alternating pulse train during magic-angle spinning a selectiv ...
The role of the confinement potential symmetry on the electronic and optical properties of quantum mires is systematically studied. In a wide class of quantum mires with mirror symmetry we evidence a new set of optical transitions resulting both from band ...
Selective single-transition cross-polarization (ST-CP) may be achieved in four-level systems such as encountered in NMR of scalar-coupled two-spin systems (for example, 15N-1H groups in peptides), by employing two selective resonant fields applied to a pai ...
Using a refocused INADEQUATE NMR experiment we show that homonuclear carbon-carbon through-bond correlations can be obtained in disordered organic solids where the line widths greatly exceed the value of the scalar coupling. The feasibility of the experime ...
We use infrared-optical double resonance excitation, together with laser induced fluorescence (LIF) product detection, to measure rotationally resolved vibrational overtone spectra of hydrogen peroxide at energies up to 4500 cm(-1) above the O-O dissociati ...