Related papers: Relativistic nuclear magnetic resonance J-coupling…
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are…
We present a method which allows for the extraction of physical quantities directly from zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) data. A numerical density matrix evolution is used to simulate ZULF NMR spectra of…
Modern experimental techniques can generate magnetic fields of the form H(t) = H0 z-hat + H1 [x-hat cos({\omega}t) + y-hat sin({\omega}t)], at frequencies within an order of magnitude of the nuclear magnetic resonance (NMR) and electron…
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativistic semilocal density functional theory, based on numeric…
One of solution-state Nuclear Magnetic Resonance (NMR)'s main weaknesses, is its relative insensitivity. J-driven Dynamic Nuclear Polarization (JDNP) was recently proposed for enhancing the sensitivity of solution-state NMR, by bypassing…
Scalar couplings of the form J I_1 \cdot I_2 between nuclei impart valuable information about molecular structure to nuclear magnetic-resonance spectra. Here we demonstrate direct detection of J-spectra due to both heteronuclear and…
An unusual regime for liquid-state nuclear magnetic resonance (NMR) where the magnetic field strength is so low that the $J$-coupling (intramolecular spin-spin) interactions dominate the spin Hamiltonian opens a new paradigm with…
We investigate nuclear magnetic resonance (NMR) in near-zero-field, where the Zeeman interaction can be treated as a perturbation to the electron mediated scalar interaction (J-coupling). This is in stark contrast to the high field case,…
Nuclear Magnetic Resonance (NMR) is an intriguing quantum-mechanical effect that is used for daily life medical diagnostics and chemical analysis alike. Numerous advancements have contributed to the success of the technique, including…
Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) is a powerful version of NMR that allows studying molecules and their transformations in the regime dominated by intrinsic spin-spin interactions. While spin dynamics at zero…
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augmented-Plane-Wave$+$local-orbital and uncontracted Gaussian…
Nuclear Magnetic Resonance (NMR) spans diverse fields from biology to quantum science. Employing NMR on a floating object could unveil novel possibilities beyond conventional operational paradigms. Here, we observe Nuclear Magnetic…
We present experimental data and theoretical interpretation of NMR spectra of remotely magnetized samples, detected in an unshielded environment by means of a differential atomic magnetometer. The measurements are performed in an…
Dynamic nuclear polarization is widely used to enhance the sensitivity of nuclear magnetic resonance. It is presently the method of choice for enhancing the sensitivity of high-field solid state NMR experiments performed under cryogenic…
Zero- to ultra-low-field nuclear magnetic resonance (ZULF NMR) provides a new regime for the measurement of nuclear spin-spin interactions free from effects of large magnetic fields, such as truncation of terms that do not commute with the…
Chemical shifts and J-couplings are fundamental parameters in NMR spectroscopy as they provide structural information about molecules. Extracting these quantities from isotopes such as carbon or nitrogen results in reduced sensitivity due…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
Nuclear magnetic resonance (NMR), conventionally detected in multi-tesla magnetic fields, is a powerful analytical tool for the determination of molecular identity, structure, and function. With the advent of prepolarization methods and…
Scalar couplings between covalently bound nuclear spins are a ubiquitous feature in nuclear magnetic resonance (NMR) experiments, imparting valuable information to NMR spectra regarding molecular structure and conformation. Such couplings…
In this review, we describe the potentialities offered by the nuclear magnetic resonance (NMR) technique to explore at a microscopic level new quantum states of condensed matter induced by high magnetic fields. We focus on experiments…