March 9th, 2010 by Lalitha Subramanian, PhD
It was indeed very pleasant to visit the Stanford campus last week; I had a chance to see familiar faces, as well as new ones, amongst the attendees at the workshop, “Bridging the Gap Between Theory and Experiment: Which Theoretical Approaches Are Best Suited To Solve Real Problems In Nanotechnology and Biology”
There were several invited talks on semiconductors and catalyst nano particles, apart from my talk on alternate energy. Many of the speakers discussed the suitability of a particular simulation approach for the study of specific applications, while others discussed the most recent state-of-the-art theoretical advances to tackle real problems at several timescales. It is particularly challenging when simulations are to be used not just for gaining insights into a system but to be a predictive tool as well as for virtual screening. While virtual screening is a well-studied art in the world of small molecule drug discovery, this is only now gaining traction in the materials world.
For further inight into virtual screening in materials, check out George Fitzgerald’s webinar on High-throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Materials, next Wednesday, March 16.
November 25th, 2009 by Accelrys Team
As we make our way to the MRS Fall Meeting at the John B. Hynes Convention Center in Boston, MA from November 30 to December 4, we find ourselves looking forward to the many wonderful things in store for us; not the least of which is the opportunity to visit such a great city.
We eagerly anticipate the plenary session on Monday as Andre Geim from the University of Manchester, UK will present “an overview of [his] work on graphene, concentrating on its fascinating electronic and optical properties, and speculating about future applications.”
At the exhibit in booth #508, Accelrys materials modeling experts will showcase the new features and enhancements found in Materials Studio 5.0.
On Wednesday, December 2 at 12:00 pm, Dr. George Fitzgerald of Accelrys will host a luncheon workshop, “Data Pipelining and Workflow Management for Materials Science Applications,” that will demonstrate how to combine materials modeling with workflow management tools to improve productivity. The workshop will present examples in polymers, catalysts, and nanotechnology. To register, please visit: http://webrsvp.mrs.org/rsvp.aspx?meeting_id=55
We hope to see you there!
September 29th, 2009 by Michael Doyle, PhD
Just reading a recent Financial Times and I noticed on the front page that the German Chancellor Agela Merkel, and her husband Joachim Sauer, the ex director of the historical Catalyst Consortium from part of Accelrys, were sharing what I guess was a scientific joke. It is interesting that through the initial part of Chancellor Merkel’s election campaign Joachim Sauer kept a very low profile, declining to give any interviews not related to his scientific work, but has recently been seen more in public with his wife. Joachim, a Professor of Quantum Chemistry and a historical collaborator with Accelrys, has a strong technical background in advanced catalyst modeling and its further interesting that in Germany where arguably the modern chemical catalysis industry began, now at the highest levels of government there is a voice for advanced virtual chemical screening and analysis. I hope that this is the sign of an increased acceptance and interest in the virtual chemical and quantum space area in all levels of government.
Photo from the Financial Times of Joachim Sauer and his wife, German Chancellor Agela Merkel
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