Shortly after the introduction of 1H MRI, fluorinated molecules were tested as MR‐detectable
tracers or contrast agents. Many fluorinated compounds, which are nontoxic and chemically …

Protein function depends on transitions from the ground state to higher energy states.
Deviations from the ground-state structure result from chemical reactivity and conformational …

A unified scale is recommended for reporting the NMR chemical shifts of all nuclei relative to
the 1H resonance of tetramethylsilane (TMS). The unified scale is designed to provide a …

Diffusion-ordered spectroscopy (DOSY), which separates NMR signals according to
diffusion coefficient, is finding increasing use for the analysis of mixtures of small-to medium …

In polymer science today, much interest is focused on the controlled design of well-ordered
superstructures based on the self-assembly of carefully chosen building blocks. Of particular …

Quantum computers, which process information encoded in quantum mechanical systems,
hold the potential to solve some of the hardest computational problems. A substantial …

Structure determination by nuclear magnetic resource (NMR) traditionally has relied on the
measurement of a maximum possible number of semiquantitative local restraints. The most …

We have determined the hydrogen-bond geometry in liquid water from 0 to 80° C by
combining measurements of the proton magnetic shielding tensor with ab initio density …

An extensive analysis of trans-hydrogen bond 2h J NN and 1h J HN scalar couplings, the
covalent 1 J HN couplings, and the imino proton chemical shifts is presented for Hoogsteen …

This article is concerned with the analysis of electric field gradients (EFGs) using first–
principles theory along with model calculations. Simple atomic orbital (AO) models for the …