Structure Refinement
Structure refinement of photosynthetic components with multidimensional MAS NMR dipolar correlation spectroscopy
... novo structure refinement using solid-state MAS NMR dipolar correlation spectroscopy and homology ...electronic structure deduced from the solid-state proton assignment, as well as the assignment of ...
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Neutron and X-ray diffraction and empirical potential structure refinement modelling of magnesium stabilised amorphous calcium carbonate
... Potential Structure Refinement method has been used to make a model of magnesium- stabilised ACC and the results revealed a fair agreement with the experimental diffraction ...
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Quantitative Phase Analysis Based on Rietveld Structure Refinement for Carbonate Rocks
... and structure analysis software by integrating employed profile fitting techniques as well as related applications: Single Line Fitting, Indexing (LSI and LP-Search methods), whole powder pattern decomposition ...
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Structure Refinement of Mn Substituted LiMnxFe1 xPO4
... 3.2. Structure Refinement of Mn Substituted Olivine Material The crystal phases of the products were identified by XRD and the structure pa- rameter was analyzed by Rietveld ...vine-type ...
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Structure refinement of (NH4)3Al2(PO4)3 prepared by ionothermal synthesis in phosphonium based ionic liquids – a redetermination
... and structure refinement details are summarized in Table ...the refinement were adapted from the literature ...the structure were refined with a common U iso ...
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Formulation of Hybrid Knowledge-Based/Molecular Mechanics Potentials for Protein Structure Refinement and a Novel Graph Theoretical Protein Structure Comparison and Analysis Technique
... In this dissertation, the formulation of hybrid molecular mechanics/knowledge-based potentials used for protein structure refinement, specifically the knowledge-based portion of these potentials, is ...
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Mg rich wolfeite, (FeII,Mg)2(PO4)(OH): structure refinement and Raman spectroscopic data
... crystal structure of wolfeite has not been studied yet, although X-ray powder diffraction data and unit-cell parameters have been provided by Frondel (1949), Antenucci et ...single-crystal structure ...
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1H CSA parameters by ultrafast MAS NMR: measurement and applications to structure refinement
... extended conformation, as shown in Figure S2. There are eight distinct intermolecular hydrogen bonds, consisting of two helical series of three OH…O bonds and two isolated OH…O bonds. Within the two helices the ...
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Protein Structure Refinement Algorithms
... energy-based refinement of protein structures generated by fold prediction algo- rithms to atomic-level accuracy remains a major challenge in structural ...based refinement is mainly dependent on two ...
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R Phase Structure Refinement Using Electron Diffraction Data
... final refinement of the atomic structure of the R- phase, five diffraction patterns with different zone orienta- tions and thickness were chosen as listed in Table ...The refinement assuming the P3 ...
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Semantic Role Labeling with Iterative Structure Refinement
... tured refinement approach improves over the best previous results on 5 out of 7 ...the refinement network are not tuned for individual languages, suggesting that the proposed method is robust and may be ...
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New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K
... Crystal data, data collection and structure refinement details are summarized in Table 2. Unlike the two previous refine- ments in space group Imam, the unit cell was chosen to be in the standard setting ...
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2 [(2 Chloro 5 phenyl 3 pyridinyl)(hydroxy)methyl]acrylonitrile
... cell refinement and data reduction: SAINT (Bruker, 2001); structure solution: SHELXS97 (Sheldrick, 1997); structure refinement: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 ...
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Bis(4 chloromethyl 2,5 dimethyl 3 thienyl)methane
... Data collection and cell refinement: CrystalClear Rigaku, 1999; data reduction: CrystalStructure Rigaku/MSC, 2004; structure solution: SIR97 Altomare et al., 1999; structure refinement: [r] ...
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2 [(2 Chloro 5 ethyl 3 pyridinyl)(hydroxy)methyl]acrylonitrile
... cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; structure solution: SHELXS97 (Sheldrick, 1997); structure refinement: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 ...
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A solid state NMR method for solution of zeolite crystal structures
... Structure refinement of zeolite test sample 2 was carried out using the whole pattern fitting (Rietveld) method incorporated into the GSAS suite of ...NMR structure solution plus geometrically placed ...
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2 [(2 Aminophenylimino)(phenyl)methyl] 4 chlorophenol
... cell refinement: CAD-4 Software (Enraf– Nonius, 1989); data reduction: NRCVAX (Gabe et ...1989); structure solution: SHELXS97 (Sheldrick, 1997); structure refinement: SHELXL97 (Sheldrick, ...
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Automatic Refinement Checking for B
... of refinement checking and present an algorithm which is at the heart of an automatic refinement ...new refinement checker has been implemented and integrated within the ProB val- idation tool for ...
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Quality standards, refinement and testing
... However the technology had been used in assessment of hard green fruit (where starch is the main storage carbohydrate) or in some cases fully ripened fruit (where the starch has been c[r] ...
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The role of Bézier extraction in adaptive isogeometric analysis: Local refinement and hierarchical refinement
... mesh refinement in order to provide a truly local h ...tensor-product structure of NURBS by inserting extra vertices into the tensor product ...local refinement of T-splines has been investigated ...
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