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The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
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An Anaerobic Biosensor Assay for the Detection of Mercury and Cadmium
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Mercury 4.0: from visualization to analysis, design and prediction.

Clare F Macrae1, Ioana Sovago1, Simon J Cottrell1

  • 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.

Journal of Applied Crystallography
|February 13, 2020
PubMed
Summary
This summary is machine-generated.

The Mercury software, initially for crystal structure visualization, now offers advanced analysis, design, and prediction capabilities for chemical crystallography and crystal engineering. It has evolved into a powerful platform supporting modern scientific needs.

Keywords:
Mercurycomputer programscrystal packingcrystal structure visualizationstructure comparison

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • The Cambridge Crystallographic Data Centre developed Mercury software.
  • Early versions focused on crystal structure visualization.
  • Evolving scientific demands necessitate advanced structural analysis tools.

Purpose of the Study:

  • To highlight the evolution of Mercury software.
  • To showcase its transition from a visualization tool to an analysis, design, and prediction platform.
  • To underscore its relevance in chemical crystallography and crystal engineering.

Main Methods:

  • Software development and evolution.
  • Adaptation to user community needs.
  • Enhancement of analytical and predictive functionalities.

Main Results:

  • Mercury is now a comprehensive platform.
  • It supports advanced structural analysis.
  • It facilitates design and prediction in crystallography.

Conclusions:

  • Mercury software has significantly advanced beyond its initial visualization purpose.
  • It is now an indispensable tool for modern chemical crystallography and crystal engineering.
  • The software's evolution reflects the growing complexity and requirements of these scientific fields.