CrystalDiffract v6 化學分子軟體
- CrystalDiffract v6 化學分子軟體
介紹Your Desktop Diffractometer CrystalDiffract brings the world of x-ray & neutron powder diffraction to your computer screen, with interactive control and easy characterization of your experimental data.
Cross Platform - Done Properly
CrystalDiffract brings the world of x-ray & neutron powder diffraction to your computer screen, with interactive control and easy characterization of your experimental data. Real-time parameter controls let you experiment with diffraction and sample settings, with instant feedback. Combine these with instant mixture creation - and the ability to load observed data in the same window - and you have a powerful workbench application for researchers, teachers and students.
Diffraction at Your Fingertips
CrystalDiffract provides powerful x-ray and neutron powder diffraction simulation capabilities: but is quick and easy to use. Choose one of four preset simulation types: constant-wavelength X-rays, neutrons; energy-dispersive X-rays; or time-of-flight neutrons. Multi-processing allows for fast profile simulation, and real-time adjustment of diffraction and sample parameters: placing you firmly in control of your diffraction experiment.
Analyze Experimental Data
CrystalDiffract lets you import multiple experimental datasets for comparison with simulated data: just drag-and-drop text files into your diffraction window. You can manipulate and rescale your observed data, apply real-time smoothing and background corrections - and then use the innovative screen tools to measure your observed pattern. Compare with simulated patterns to check for purity - or attempt a phase identification.
Drag-and-Drop Mixture Simulation
CrystalDiffract lets you simulate multi-phase mixtures simply by dragging-and-dropping patterns into a mixture group. You can adjust mixture compositions in real time, using the mixture slider and text controls in the Parameters List. Additional controls let you lock the mixture total or reset components to zero, for easy manual editing of phase proportions.
Simulated mixtures can be displayed alongside the individual patterns from their components! Just use the visibility checkboxes in the Patterns List to customize your display.
Gorgeous Graphics to Go
CrystalDiffract 6 provides the most beautiful displays, which you can easily copy to other programs in high-resolution vector format: copy to the clipboard, drag-and-drop into other programs, or save to file.
You have extensive control over the display, including pattern colours, line and marker sizes/styles, transparency, shadows, peak overlays, gridlines, film styles and colours, peak labels (including content, positioning and alignment), Legend display, plot title - plus your text fonts and sizes.
Scaling and scrolling your diffraction pattern is a breeze with CrystalDiffract's trackpad support. Just "pinch-to-zoom", and slide to scroll horizontally, or scale vertically. You can also specify a precise plot range, use the Scroller tool or use the toolbar's scale and scrolling commands. Patterns can be sorted according to various criteria and auto-stacked on screen.
Search, Browse Reflexions
An integrated Search field lets you quickly find simulated reflexions: in the plotted pattern, or in the Reflexions List. You can browse and sort reflexions in the list; double-click any reflexion to instantly locate it in the plot.
Peak Tips help you identify reflexions as you move the mouse. Tips are expandable, to show full information on each peak, including its d-spacing, relative intensity and width.
CrystalDiffract lets you save your work as a self-contained document, for quick and convenient access next time you use the program. You can also export entire diffraction patterns, the reflexions list, structure factors - plus crystal structure data in CIF or CMTX formats.
CrystalDiffract also has a direct visualization link with CrystalMaker: simply select any simulated pattern and choose the Visualize command; the crystal structure will then be displayed in CrystalMaker.
The Direct Visualization link lets you take any simulated pattern and visualize its crystal structure in CrystalMaker, via a single menu command.
Turbomole被認為是進行HF，DFT，MP2計算最快最穩定的代碼之一。它的特色不是在於新方法和新功能，而在於解決如何用盡量短的時間和 盡量少的內存需求，快速、穩定地處理工業應用型的分子。特別是它獨有的RI-DFT方法，據稱可以較其它大多數DFT程序節省10倍的CPU時間，因此非 常適合於大分子計算或中等分子的重複性計算（如幾何優化）
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Your Desktop Diffractometer CrystalDiffract brings the world of x-ray & neutron powder diffraction to your computer screen, with interactive control and easy characterization of your experimental data.