Two-Dimensional Single- and Multiple-Quantum Correlation Spectroscopy in Zero-Field Nuclear Magnetic Resonance

Antisymmetric Couplings Enable Direct Observation of Chirality in Nuclear Magnetic Resonance Spectroscopy

Here we demonstrate that a term in the nuclear spin Hamiltonian, the antisymmetric \textit{J}-coupling, is fundamentally connected to molecular chirality. We propose and simulate a nuclear magnetic resonance (NMR) experiment to observe this interaction and differentiate between enantiomers without adding any additional chiral agent to the sample. The antisymmetric \textit{J}-coupling may be observed in the presence of molecular orientation by an external electric field. The opposite parity of the antisymmetric coupling tensor and the molecular electric dipole moment yields a sign change of the…

铁硫蛋白质的核磁共振振动光谱

Nuclear Resonance Vibrational Spectroscopy of Iron Sulfur Proteins

核非弹性散射结合密度泛函理论（DFT）计算已被应用于鉴定的高自旋三价铁和高自旋亚铁硫中心的rubredoxin型蛋白质的热嗜性细菌Pyrococcus abysii的振动模式。

Nuclear dynamical correlation effects in X-ray spectroscopy from a time-domain perspective

To date X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we focus on nuclear dynamical effects in X-ray spectra and develop a rigorous time-correlation method employing ground state molecular dynamics simulations. The importance of nuclear correlation phenomena is demonstrated by comparison against the results from the conventional sampling approach for gas phase water. In contrast to the first-order absorption, second-order resonant inelastic scattering spectra exhibit…

Concatenated Composite Pulses Applied to Liquid-State Nuclear Magnetic Resonance Spectroscopy

The error-robust and short composite operations named ConCatenated Composite Pulses (CCCPs), developed as high-precision unitary operations in quantum information processing (QIP), are derived from composite pulses widely employed in nuclear magnetic resonance (NMR). CCCPs simultaneously compensate for two types of systematic errors, which was not possible with the known composite pulses in NMR. Our experiments demonstrate that CCCPs are powerful and versatile tools not only in QIP but also in NMR.

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking nuclear dynamics and the associated nuclear correlations into account may be of importance for X-ray spectroscopy. Recently, we have developed an efficient protocol to account for nuclear dynamics in X-ray absorption and resonant inelastic X-ray scattering spectra [Karsten \textit{et al.} arXiv:1608.03436], based on ground state molecular dynamics accompanied …

排列-取向转换与核四极共振

Alignment-to-orientation conversion and nuclear quadrupole resonance

本文讨论了原子核四极共振（NQR）中原子取向转换（AOC）的作用。AOC被证明是负责在最初缺乏任何全球极化的样品中的宏观取向的外观的机制。在原子物理学中，NQR与AOC有相似之处。