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Monthly Archives: July 2006
Crystal orbital algebraic diagrammatic construction
The CO-ADC program suite has been designed to calculate band structures of semiconducting and insulating crystals. Thereby, the electron correlations are accounted for on ab initio level using the crystal orbital algebraic diagrammatic construction (CO-ADC) scheme. The software comprises an … Continue reading
Posted in Condensed Matter
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Fun with Bessel Functions
Almost everyone has seen that wonderful first picture of a “Quantum Corral” from the now-famous paper by Crommie, Lutz and Eigler (Confinement of electrons to quantum corrals on a metal surface. Science 262, 218-220 (1993)). The surface states of the … Continue reading
Posted in Fun, Science
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Design Patterns for Scientific Software
I’ve been reading a really interesting paper out of a group that’s just across campus from me. The paper is called Design Patterns for Generic Object-Oriented Scientific Software and it comes out of the Izaguirre Group. Design patterns have a … Continue reading
Worm-like chains
BioCurious has a really great review / research article on wormlike chains and the differences in the force-extension relationships between freely-jointed chains and wormlike chains. It is worth a read! [tags]biophysics, DNA[/tags]
Posted in Science
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New Software links
We’ve got two new links today in the software section. iBabel is a Mac front-end to a bunch of cheminformatics tools (i.e. Babel, Jmol, JChemPaint, SMARTS-based substructure searching, etc.). It can be found in our Molecule Viewers and Editors section. … Continue reading
Posted in Software
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Re-purposing Open Source projects for Science
I’ve been having discussions with my colleague, Alex Kandel, about a software tool he’s been working on. He has 20,000 or so STM images that his group has taken over the past five years, and he is building a web … Continue reading
Posted in Science, Software
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Dance Like A Monkey!
Holy Cow. The legendary punk rock group, The New York Dolls, are back! And they recently went back into the studio to make a new album called One Day It Will Please Us To Remember Even This. On this album … Continue reading
Posted in Fun
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catool
catool is a cross-platform GPL tool for the analysis of internal combustion engine pressure data. It calculates parameters such as IMEP, MFB, Pmax, Knock pressure and calculates cycle statistics. Data can be imported in CSV or AVL IFile format and … Continue reading
Posted in Engineering
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iBabel cheminformatics and molecule viewer
This is an Applescript Studio application that provides a front-end for a variety of Cheminformatics tools. To date these include file conversion (between a vast range of chemical file formats), SMARTS-based substructure searching, similarity searching, list manipulation, overlaying using OpenBabel, … Continue reading
Posted in Molecule Viewers and Editors
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