Concept

Crystal field theory

Related publications (160)

A master-equation approach to the description of proton-driven spin diffusion from crystal geometry using simulated zero-quantum lineshapes

Measurements of proton-driven carbon-13 spin diffusion (PDSD) by NMR spectroscopy are a central component of structural analyses of biomolecules in the solid-state. However, the quantitative link between experimental PDSD data and structural information is ...

ROYAL SOC CHEMISTRY2011

Longitudinal MR Assessment of Hypoxic Ischemic Injury in the Immature Rat Brain

Rolf Gruetter, Yohan Van de Looij

Extremely preterm infants commonly show brain injury with long-term structural and functional consequences. Three-day-old (P3) rat pups share some similarities in terms of cerebral development with the very preterm infant (born at 24-28 weeks of gestation) ...

Wiley-Blackwell2011

Three-field NMR to preserve hyperpolarized proton magnetization as long-lived states in moderate magnetic fields

Geoffrey Bodenhausen, Aurélien Bornet, Sami Jannin

This communication describes a three-field experiment where inequivalent scalar coupled spin pairs are hyperpolarized at 3.35 T and 1.2 K by dynamic nuclear polarization (DNP), rapidly transferred to high field (7 T) to prepare a suitable initial condition ...

Elsevier2011

Ultrafast MAS Solid-State NMR Permits Extensive C-13 and H-1 Detection in Paramagnetic Metalloproteins

David Lyndon Emsley, Moreno Lelli

We show here that by combining tailored approaches based on ultrafast (60 kHz) MAS on the Co-II-replaced catalytic domain of matrix metalloproteinase 12 (CoMMP-12) we can observe and assign, in a highly paramagnetic protein in the solid state, C-13 and eve ...

AMER CHEMICAL SOC2010

Optimization of gadolinium-based MRI contrast agents for high magnetic‑field applications

Lothar Helm

The search for higher spatial resolution and better sensitivity stimulates the development of high-field (3 T) and ultrahigh field (>3 T) MRI scanners. Gadolinium-based MRI contrast agents, commercial ones used in clinics, as well as recently developed mor ...

2010

Ultrafast X-ray and Optical Spectroscopy of Binuclear Molecular Complexes

Renske Marjan van der Veen

In this thesis we followed the synergetic approach of combining ultrafast optical and X-ray spectroscopies to unravel the electronic and geometric structural dynamics of the solvated binuclear transition metal complex [Pt2(P2O5H2)4] 4- (PtPOP). This molecu ...

EPFL2010

On the enzymatic activity of catalase: an iron L-edge X-ray absorption study of the active centre

Majed Chergui

Catalase and methaemoglobin have very similar haem groups, which are both ferric, yet catalase decomposes hydrogen peroxide to water and oxygen very efficiently, while methaemoglobin does not. Structural studies have attributed this behaviour to their diff ...

Royal Society of Chemistry2010

Stacking and spreading interaction in N-heteroaromatic systems

Jeremy Samuel Arey, Brijesh Kumar Mishra

π−π interactions in heteroaromatic systems are ubiquitous in biological systems. In the present study, stabilization energies of stacked and hydrogen-bonded dimers of N-heteroaromatic systems (pyridine, pyrazine, sym-triazine, and sym-tetrazine) have been ...

American Chemical Society2010

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach

Nicola Marzari

We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...

2010

Structural influence on the Rashba-type spin splitting in surface alloys

Klaus Kern, Jan Hugo Dil, Isabella Gierz

The Bi/Ag(111), Pb/Ag(111), and Sb/Ag(111) surface alloys exhibit a two-dimensional band structure with a strongly enhanced Rashba-type spin splitting, which is in part attributed to the structural asymmetry resulting from an outward relaxation of the allo ...

2010

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