May 01,2016·In this work,first-principles density functional theory calculations and ab initio evolutionary simulations have been used to predict high pressure Ca-O structures.We show that under increasing pressure,the stability of the Ca-O system changes and new materials emerge with different stable or metastable structures.Ab initio structure determination and Rietveld refinement Ab initio structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from in situ temperature-resolved powder diffraction data.Andersen AM(1),Norby P.Ab initio structure determination and Rietveld refinement The first intermediate phase,rho-Zr(HPO4)2,is formed in a reversible phase transition a Ab initio structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from
Jun 01,2005·Ab initio structure determination of the hightemperature phase of anhydrous caffeine by Xray Capet,Frédéric; Derollez,Patrick; Correia,Natália T.; Affouard,Frédéric; Lefebvre,Jacques; Danède,Florence; Descamps,Marc 2005-06-01 00:00:00 The hightemperature phase I of anhydrous caffeine was obtained by heating and annealing the purified commercial form II at 450 K.Atomically Precise Structure Determination of Porous The same atomically precise structure determination of POC from single-crystal X-ray diffraction (SXRD) structure analysis could be obtained independently with a slight difference in cell parameter,indicating that the refinement method through ab initio PXRD structure analysis is reliable and may serve as an essential method for atomically Author Christopher HigginsEstimated Reading Time 3 minsPublish Year 2016Ab initio Structure Determination of Mg10Ir19B16 The ab initio structure determination of a novel unconventional noncentro-symmetric superconductor Mg 10 Ir 19 B 16 (T c = 5 K) has been performed using a method that involves a combination of experimental data and calculations.Electron diffraction,X-ray powder diffraction,phase estimation routines,quantum mechanical calculations,high-resolution electron microscopy,and structural chemistry arguments are
Ab initio experimental détermination of crystal structure .using powder diffration and the .Fullprof Suite can be a difficult matter (even with FPS !) One needs a .high quality sample .already well characterized (composition,density,dimension) Carry out one or more.well adapted .Cited by 3Publish Year 2009Author Qiang Xu,T.Klimczuk,Ton Gortenmulder,Jacob Jansen,M.A.McGuire,Robert Joseph Cava,Henny W.ZAb initio structure determination of nanocrystals of ·Until recently,structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature,in order to reduce radiation damage.Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron Cited by 3Publish Year 2020Author Ya Li,Ya Li,Hongwei Wang,Hongwei Wang,Chang Wang,Junwen Xu,Junwen Xu,Shujuan Ma,Shujuan Ma,highhighAb initio phasing of X-ray powder diffraction patterns by Jul 09,2006·However,it has been widely recognized 1 that ab initio structure determination from powder diffraction data is very difficult,owing to the collapse of three-dimensional information onto a
Ab-initio electronic-structure calculations based on the local-density-functional theory offer the possibility to determine accurately the microscopic structures of special,high-symmetry grain boundaries,which can be used as data bases for the improvement of empirical many-body potentials.Cited by 7Publish Year 2000Author Anne Marie Krogh Andersen,Poul NorbyImages of Ab initio structure determination of the high imagesRESEARCH ARTICLE Ab initio structure determination ofused to determine a native protein structure from the atomic resolution data,if the structure contains at least one heavy atom (sulphur or heavier).Ab initio phasing using ACORN Normalized structure factors ( E ) for the atomic resolution data of the triple mutant were calculated using the pr ogram ECALC,available in the CCP4 package18.ACORN wasCited by 87Publish Year 2006Author Jinsong Wu,Kurt Leinenweber,John C.H.Spence,Michael O'Keeffe(PDF) Ab initio determination of solid-state nanostructure The effort towards high accuracy structure lattices of different symmetry,the C60 buckyball and Lennard-Jones determination is driven by the fact that even small changes in minimum-energy clusters23,24. the ab initio determination of their structure is now feasible.
ab initio methodab initio companyab initio molecular dynamicsab initio calculationab initio tutorialab initio software limitedvoid ab initio lawab initio software llcSome results are removed in response to a notice of local law requirement.For more information,please see here.12345Next