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Chemical Communications: Chem Comm, ISSN 1359-7345, 05/2016, Volume 52, Issue 45, pp. 7186 - 7204
Recent advances in the application of first-principles calculations of NMR parameters to periodic systems have resulted in widespread interest in their use to... 
State of the art | Diffraction | Dynamics | Mathematical analysis | Nuclear magnetic resonance | NMR spectroscopy | Crystallography | Optimization
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 10/2019, Volume 10, Issue 1, pp. 1 - 7
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 04/2019, Volume 122, Issue 13, p. 135501
An unambiguous crystallographic structure solution for the observed phases II-VI of high pressure hydrogen does not exist due to the failure of standard... 
ELECTRON-GAS | TEMPERATURE | APPROXIMATION | PHYSICS, MULTIDISCIPLINARY | PHASE-TRANSITION | STATE | 1ST-PRINCIPLES CALCULATION | SPECTRA | DEUTERIUM | Spectroscopy | Isotope effect | Nuclear magnetic resonance--NMR | Hydrogen | Spectrum analysis | Variations | Crystallography | Polymorphism | Crystal structure
Journal Article
Chemical Science, ISSN 2041-6520, 2018, Volume 9, Issue 4, pp. 850 - 859
17O solid-state NMR spectroscopy is employed to investigate the cation disorder in metal–organic frameworks containing two different types of metal cations.... 
Enrichment | Terephthalate | Steaming | Spectrum analysis | Structural forms | Cations | Isotopic enrichment | Atomic structure | Clustering | NMR spectroscopy | Metal-organic frameworks
Journal Article
Chemical Communications, ISSN 1359-7345, 5/2016, Volume 52, Issue 45, pp. 7186 - 724
Recent advances in the application of first-principles calculations of NMR parameters to periodic systems have resulted in widespread interest in their use to... 
CRYSTAL-STRUCTURE PREDICTION | RESONANCE | J COUPLINGS | STRUCTURAL DISORDER | SMALL ORGANIC-MOLECULES | POWDER CRYSTALLOGRAPHY | CHEMICAL-SHIFT | PARAMETERS | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | MAS NMR
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2014, Volume 118, Issue 29, pp. 16188 - 16198
Journal Article
Journal of Materials Chemistry A, ISSN 2050-7488, 2018, Volume 6, Issue 13, pp. 5255 - 5259
ADOR, an unconventional synthesis strategy based on a four-step mechanism: assembly, disassembly, organization, and reassembly, has opened new possibilities in... 
CHEMISTRY, PHYSICAL | CHANNELS | MECHANISM | ENERGY & FUELS | UOV | MATERIALS SCIENCE, MULTIDISCIPLINARY | Transformation | Nuclear magnetic resonance--NMR | Precursors | Zeolite | Topology | Porosity | High temperature | NMR spectroscopy | Dismantling | Zeolites | Pressure | High pressure
Journal Article
CrystEngComm, 01/2018, Volume 20, Issue 31, pp. 4355 - 4358
A coordination polymer with a structure isoreticular to MIL-53, but containing a divalent metal cation (Co2+ or Mg2+) and a coordinating... 
Coordination polymers | Diffraction | Nuclear magnetic resonance--NMR | Bromination | X ray powder diffraction | X-ray diffraction | Ligands | Polymers | Cobalt
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2020
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2018, Volume 24, Issue 43, pp. 11067 - 11081
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2019, Volume 141, Issue 44, pp. 17838 - 17846
The sensitivity of NMR to the local environment, without the need for any long-range order, makes it an ideal tool for the characterization of disordered... 
Journal Article
Solid State Nuclear Magnetic Resonance, ISSN 0926-2040, 12/2019, Volume 104, p. 101625
Journal Article
Chemical Communications, ISSN 1359-7345, 2017, Volume 53, Issue 76, pp. 10512 - 10515
We present a strategy for predicting the unusual H-1 and C-13 shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate... 
SHIFTS | C-13 | SOLID-STATE NMR | SPECTROSCOPY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The journal of physical chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, 07/2017, Volume 121, Issue 28, p. 15198
NMR crystallography has recently been applied to great effect for silica zeolites. Here we investigate whether it is possible to extend the structural... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2010, Volume 132, Issue 44, pp. 15651 - 15660
High-resolution 19F magic angle spinning (MAS) NMR spectroscopy is used to study disorder and bonding in a crystalline solid. 19F MAS NMR reveals four distinct... 
Journal Article
Magnetic Resonance in Chemistry, ISSN 0749-1581, 05/2019, Volume 57, Issue 5, pp. 176 - 190
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 08/2013, Volume 52, Issue 15, pp. 8872 - 8880
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2009, Volume 11, Issue 32, pp. 6892 - 6905
Nuclear magnetic resonance (NMR) spectroscopy of quadrupolar nuclei (i. e., those with a spin quantum number I > 1/2) has always been viewed as "difficult''... 
ANGLE-SPINNING NMR | TRANSITION MAS NMR | MAGNETIC-RESONANCE-SPECTROSCOPY | 1ST-PRINCIPLES CALCULATIONS | SENSITIVITY ENHANCEMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MQMAS NMR | HYPERBOLIC SECANT PULSES | DOUBLE-ROTATION NMR | LOW-GAMMA NUCLEI | MULTIPLE-QUANTUM | Magnetic Resonance Spectroscopy - methods
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2017, Volume 23, Issue 40, pp. 9437 - 9437
The use of advanced solid‐state NMR methods, combined with first‐principles calculations, highlight for the first time the formation of penta‐coordinated... 
density functional calculations | ScO5 | 13C−45Sc | metal–organic frameworks | MIL-100(Sc)
Journal Article
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