[PDF] Top 20 Investigating the use of first principles calculations for NMR studies of disorder in the solid state
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Investigating the use of first principles calculations for NMR studies of disorder in the solid state
... topological) disorder, ...the solid may be present. The level of positional disorder in a solid can vary significantly, from small localised structural variations, in the form of changes in ... See full document
449
Investigating Disorder and Dynamics in Solids: Multinuclear Solid-State NMR and First-Principles Calculations
... • Does the spatial arrangement of the Sn/Ti have any effect on the chemical shift. Is there a shift difference between the different arrangements[r] ... See full document
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Development of solid state NMR on disordered systems, from bioactive glasses to mullites
... Early solid state NMR studies on glasses first appeared in the 1950s,[54] al- though due to the broad nature of the NMR resonances arising from the vast array of nuclear sites ... See full document
194
Exploiting periodic first principles calculations in NMR spectroscopy of disordered solids
... GIPAW calculations has aided the investigation of the atomic-scale environment in disordered inorganic solids using NMR ...temporal disorder, that produce the physical properties of commercial ...of ... See full document
29
Revealing Local Dynamics of the Protonic Conductor CsH(PO3H) by Solid State NMR Spectroscopy and First Principles Calculations
... we use a combined experimental and first-principles NMR study of CHP, using both static and magic angle spinning (MAS) methods, to examine the local structure and dynamics of this material ... See full document
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Ion Dynamics and CO2 Absorption Properties of Nb , Ta , and Y Doped Li2ZrO3 Studied by Solid State NMR, Thermogravimetry, and First Principles Calculations
... comparative studies of the CO 2 absorption properties of Li 2 ZrO 3 and Li 4 SiO 4 , expanded upon the connection between ionic conduction and absorption ... See full document
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Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by O-17 Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
... MHz solid- state NMR Facility used in this research was funded by EPSRC and BBSRC, as well as the University of Warwick including via part funding through Birmingham Science City Advanced Materials ... See full document
10
Widening the concept of insight in the treatment of schizophrenic disorder
... L’ insight del terapeuta può, come sostiene Arieti, proteggere il paziente anche da insight pericolosi e stimolare invece quelli più promettenti e appor- tatori di un miglioramento [r] ... See full document
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The use of variable temperature 13 C solid state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate
... chemical shifts and present GIPAW calculations for all the distinct crystal structures and.. conformers reported by Silva et al.[r] ... See full document
20
Solid state NMR studies of inorganic pigment materials and catalysts
... of the interaction is relatively small. As the quadrupolar interaction is dominant over the CSA interaction in the central line, this implies that the CSA interaction is also very small. There is some distribution in the ... See full document
202
Integrating calculation and experiment : developing processes and tools for NMR crystallography of organic solids
... CSP methods will often produce many candidate structures, each correspond- ing to a local minima in the energy landscape of the investigated compound. The last stage is therefore deciding which of the candidate ... See full document
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First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes
... All calculations are performed based on the density functional theory [7] using plane-wave basis sets [8] as implemented in the Quantum Espresso package ... See full document
5
The Role of the Dumai City Government in the Use of Reducing Poverty
... analyzes state that the tradition of the people of Dumai City is often associated with their powerlessness to change and get out of the poverty ...poor state has been influencing the behavior se each person ... See full document
12
Simultaneous use of solution, solid-state NMR and X-ray crystallography to study the conformational landscape of the Crh protein during oligomerization and crystallization
... the first conformer set (exact_xray) were: mono_xray, NHHC_xray, TALOS and hbonds_B1B4, based on exact crystallographic ...on NMR restraints (mono_aria, NHHC_ssnmr, TALOS) and on the information on ... See full document
14
Novel strategies in the use of lopinavir/ritonavir for the treatment of HIV infection in children
... initial studies suggest that LPV/r may be used in young infants, but if used therapeutic drug monitoring (TDM) should be always ...the first months of ...extensive use of this drug is recommended ... See full document
9
Use of Analytical Techniques for the Identification of the Geopolymer Reactions
... Chemical compositions of FA and GGBS were determined by means of Energy Dispersive X-Ray Fluorescence spectroscopy (EDXRF). (Bruker) showed in Table 1. X-Ray diffraction (XRD) [Phillips pW 1710" (Cu K a = 1.54178. ... See full document
8
The Use of the Cavitation Effect in the Mitigation of CaCO3 Deposits
... the use of chemicals, but where this has to be done by hand, it can be time consuming and ...possible use of ...dislodging solid residues and removal of biological ... See full document
13
Studies in the Physiology of Leaf Growth: I. The Effect of Various Accessory Growth Factors on the Growth of the first Leaf of isolated Stem Tips of Rye
... Robbins and White (1937) recorded that an.. Studies in the Physiology of Leaf Growth. Effect of sucrose and mineral salts on the growth of isolated rye stem tips on arti- ficial media. [r] ... See full document
15
Bio-Solid State NMR
... Magic angle spinning solid state NMR narrows anisotropically broadened spectra.. Small (Mr ~ 3k) peptide in fluid lipid bilayers Static NMR spectrum.[r] ... See full document
44
Techniques of solid-state NMR
... Sanchez 'Surface and bulk characterisation of titanium oxo clusters and nanosized titania particles through 17O solid state NMR.' J. All transitions exhibit second order effects[r] ... See full document
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