An update to NWChem has been released with a host of new features.

NWChem 6.3 includes a new real-time, time-dependent density functional theory capability developed by Ken Lopata, EMSLs first William Wiley Distinguished Postdoctoral Fellow. This capability allows researchers to probe the ultrafast dynamical behavior of molecules and materials in response to an applied electric field.

With this release, researchers will for the first time be able to perform large scale coupled cluster with perturbative triples calculations utilizing the NVIDIA GPU technology. A highly scalable multi-reference coupled cluster capability will also be available in NWChem 6.3.

EMSL Computing greatly expanded NWChem 6.3 plane wave capability with access to a large set of density functional and pseudopotentials or effective potentials, and a more extensive suite of functionality for the projector augmented wave methodology.

Latest set of basis sets in the Basis Set Exchange have been added to the NWChem basis set library.In addition, NWChem 6.3 includes a new set of reaction path methodologies, tools for various spectroscopies including Python scripts to post-process UV/Vis and core spectra. Binaries are not yet available but the source code and instructions for compilation on a Mac are available are available. You will need Xcode and gfortran 4.6.2 from http://gcc.gnu.org/wiki/GFortranBinaries#MacOS

Another javascript-based molecular editor JSME was recently described in the Journal of Cheminformatics, JSME is a port of the very popular JME java applet.

The actual molecule editing Java code of the JME editor was translated into JavaScript with help of the Google Web Toolkit compiler and a custom library that emulates a subset of the GUI features of the Java runtime environment. In this process, the editor was enhanced by additional functionalities including a substituent menu, copy/paste, drag and drop and undo/redo capabilities and an integrated help. In addition to desktop computers, the editor supports molecule editing on touch devices, including iPhone, iPad and Android phones and tablets. In analogy to JME the new editor is named JSME. This new molecule editor is compact, easy to use and easy to incorporate into web pages.

I’ve just added MultiMarkdown Composer to the list of Markdown editors, it has just had a major rewrite and includes a host of user requested new features. Full details are in the knowlegebase

The Living Molecules app allows you to turn chemical structures into a molecular glyph, which can be used on documents like posters, manuscripts or web pages. Anyone who has the app can use the camera to capture molecular glyphs, and bring the chemical data onto their device. A molecular glyph is the chemical equivalent of a QR code.

The glyph contains just enough information to establish a source and identification for the data, so that the content can be downloaded from the internet and viewed:

I’ve been trying this out over the weekend and whilst it works, it looks like it is very resource intensive and my old iPhone 4 really struggled. This looks like an interesting project and it will be interesting to see how it develops.

I’ve added it to the list of mobile science applications.

The point and click data analysis tool Wizard Pro has been updated. In particular this update address a couple of issues

• Preserve filter selections when switching between tables
• Correctly parse numbers surrounded by spaces in CSV files 
• Fix a bug where a blank header cell in an Excel spreadsheet caused subsequent columns not to be imported 
• Fix some issues with PDF export of model images
• Fix a crash when stacking tables with indicator variables

The Reference Management package Bookends has also been updated,

• Get DOI was updated to deal with changes made by CrossRef
• This includes dealing with changes made in the way CrossRef encodes accented characters.
• Updated Import From Existing Bibliography to deal with changes made by CrossRef
• Updated Bookends browser to detect DOIs on the Google Scholar web site to deal with changes made by Google