Mercury CSD 2.0 – New Features for the Visualization and Investigation of Crystal StructuresĬ.
Previous publications highlighting new Mercury functionality that may be of interest include:Ĭ. Mercury 4.0: from visualization to analysis, design and prediction VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. Oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling PolidoriĬrystal structure determination and refinement via SIR2014, Kluwer Academic Publishers, Springer, the Netherlands, Dordrecht (2004), 101-112.
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Katrusiak, Book Section: High-Pressure Crystallographic Experiments with a CCD-Detector in High-Pressure Crystallography NATO Science Series 140, (2004), 101-112. Strategy of X-ray measurements for High Pressure experimentsĪ. Rigaku Corporation: Oxford, UK, 29 June 2015.ĬrysAlis Version 1.171.13 beta (release CrysAlis171 VC++).
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CrysAlisProĬrysAlisPro Software System 1.171.38.35a Spek, PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors Acta Cryst., C71, (2015) 9-18.Ĭomment: Platon Squeeze is a tool, that determines the contribution of a disordered solvent or ion to the calculated structure factors. Spek, Structure validation in chemical crystallography Acta Cryst., D65, (2009) 148-155.Ī. Palatinus, The charge-flipping algorithm in crystallography Acta Cryst., B69, (2013) 1-16.Ī. Chapuis, SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions, J. Superflip (also implemented in JANA2006, WinGX, Crystals, FullProf) Sheldrick ANODE: anomalous and heavy-atom density calculation J. Combined powder X-ray diffraction data and quantum-chemical calculations in EXPO2014. EXPO 2014Īltomare, Angela & Ciriaco, Fulvio & Cuocci, Corrado & Falcicchio, Aurelia & Fanelli, Flavio. Falcicchio, EXPO2013: a kit of tools for phasing crystal structures from powder data, Sheldrick SHELXT – Integrated space-group and crystal-structure determination Acta Cryst., A71, (2015) 3-8.Ī. Sheldrick, A short history of SHELX Acta Cryst., A64, (2008) 112-122. Phase annealing in SHELX-90: direct methods for larger structures & Cejchan, A.ĭiscontinuous modulation functions and their application for analysis of modulated structures with the computing system JANA2006Ĭrystallographic computing system Jana2006: solution and refinement of twinned structures JANA2006Ĭrystallographic Computing System JANA2006: General features Farrugia, WinGX and ORTEP for Windows: an update. DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs. L., Migacz, S., Rudnicki, W., Makal, A., Kalinowski, J. Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies. Discamb2tsc A program to compute non-spherical atomic scattering factors for organic crystals. Puschmann, OLEX2: A complete structure solution, refinement and analysis program. ShelXle: a Qt graphical user interface for SHELXL (02)00030-8 About the combination of crystalography and art:Ĭrystal Growth & Design 3(1), (2003), 3-8. X-Seed – A Software Tool for Supramolecular Crystallography X-Seed 4: updates to a program for small-molecule supramolecular crystallography. Last update: 25 Aug., 2022 A journal references for crystallographic software: X-Seed
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