Presentations

  • AIChE 2008
    A Data Model Supporting Intelligent Search for Materials Research

  • AIChE 2007
    Automatic Extraction Of Catalyst Information From The Chemical Literature

Publications

  • coming soon

3D Visualization

Our visualization environment combines 3D plotting, traditional chemical structure models (e.g. ball-and-stick), and volume rendering of quantum chemical computation data. Animations of multi-step reaction simulations can also be rendered interactively, with a reaction coordinate plot of energies. Volume visualization is accelerated using the latest features of consumer and workstation graphics hardware.Our system utilizes advances in graphics hardware to allow high quality visualization in real time.

The human visual system is capable of processing enormous amounts of information in a fraction of a second. Scientific visualization takes advantage of this "bandwidth" to present researchers with tools for exploring data in a much more efficient way than is possible with the raw data.
Isosurfaces are a popular technique for viewing volume data such as molecular orbitals and electron densities. However, isosurfaces only show a boundary at a single density value.
Direct volume rendering can represent a range of densities by associating color and opacity values with scalar data values through a transfer function.
Our visualization system allows animation of direct volume rendered data series, with reaction coordinate plots showing energies throughout the reaction.