First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view

C Bonhomme, C Gervais, F Babonneau… - Chemical …, 2012 - ACS Publications
First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …

Exploiting NMR spectroscopy for the study of disorder in solids

RF Moran, DM Dawson… - International Reviews in …, 2017 - Taylor & Francis
Although the solid state is typically characterised by inherent periodicity, many interesting
physical and chemical properties of solids arise from a variation in this, ie changes in the …

Lead-Halide Scalar Couplings in 207Pb NMR of APbX3 Perovskites (A = Cs, Methylammonium, Formamidinium; X = Cl, Br, I)

M Aebli, L Piveteau, O Nazarenko, BM Benin, F Krieg… - Scientific reports, 2020 - nature.com
Understanding the structure and dynamics of newcomer optoelectronic materials-lead
halide perovskites APbX3 [A= Cs, methylammonium (CH3NH3+, MA), formamidinium (CH …

Revealing the Surface Structure of CdSe Nanocrystals by Dynamic Nuclear Polarization-Enhanced 77Se and 113Cd Solid-State NMR Spectroscopy

Y Chen, RW Dorn, MP Hanrahan, L Wei… - Journal of the …, 2021 - ACS Publications
Dynamic nuclear polarization (DNP) solid-state NMR (SSNMR) spectroscopy was used to
obtain detailed surface structures of zinc blende CdSe nanocrystals (NCs) with plate or …

Direct detection of paired aluminum heteroatoms in chabazite zeolite catalysts and their significance for methanol dehydration reactivity

MB Schmithorst, S Prasad, A Moini… - Journal of the American …, 2023 - ACS Publications
The distributions of heteroatoms within zeolite frameworks have important influences on the
locations of exchangeable cations, which account for the diverse adsorption and reaction …

Interactions between network cation coordination and non-bridging oxygen abundance in oxide glasses and melts: Insights from NMR spectroscopy

JF Stebbins, J Wu, LM Thompson - Chemical Geology, 2013 - Elsevier
In aluminosilicate glasses, recent experimental work has greatly increased our knowledge of
structural details that go beyond conventional models, such as high-coordinated Al and non …

[HTML][HTML] Probing oxide-based glass structures by solid-state NMR: Opportunities and limitations

M Edén - Journal of Magnetic Resonance Open, 2023 - Elsevier
This Primer critically reviews the possibilities and limitations of probing the short-range
structure of an oxide-based glass by routine magic-angle spinning (MAS) or triple-quantum …

New insights into frustrated Lewis pairs: structural investigations of intramolecular phosphane–borane adducts by using modern solid-state NMR techniques and DFT …

T Wiegand, H Eckert, O Ekkert… - Journal of the …, 2012 - ACS Publications
Covalent bonding interactions between the Lewis acid and Lewis base functionalities have
been probed in a series of “frustrated Lewis pairs”(FLPs)(mainly substituted vinylene linked …

A brief introduction to the basics of NMR spectroscopy and selected examples of its applications to materials characterization

A Tampieri, M Szabó, F Medina… - Physical Sciences …, 2021 - degruyter.com
Nuclear magnetic resonance (NMR) spectroscopy is an analytical technique that gives
information on the local magnetic field around atomic nuclei. Since the local magnetic field …

A general protocol for determining the structures of molecularly ordered but noncrystalline silicate frameworks

DH Brouwer, S Cadars, J Eckert, Z Liu… - Journal of the …, 2013 - ACS Publications
A general protocol is demonstrated for determining the structures of molecularly ordered but
noncrystalline solids, which combines constraints provided by X-ray diffraction (XRD), one …