With a focus on performance and property prediction, Materials Studio 5.0 gives a unique opportunity to shorten your time to solution. This webinar will highlight the new functionality in the following areas:

• Quantum mechanics - new CASTEP property prediction and new ONETEP performance improvements
• Classical simulations - performance improvements with new parallel Forcite and Mesocite and brand new Amorphous Cell with improved functionality and flexibility
• Advances in Nanotechnology Consortium tools
• Materials Studio on Pipeline Pilot

The integration of Materials Studio applications such as CASTEP and the Pipeline Pilot platform opens a range of new possibilities for the discovery of new materials. Using Pipeline Pilot, it is possible to automate routine calculations; create web-based services to perform calculations; and integrate CASTEP calculations into large, complex workflows, where DFT is just one part of the solution. This approach will be discussed in detail and illustrated with an application of improved fuel cell oxidation catalysts.

Fundamental advances in materials for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This webinar will discuss the valuable role that modern computational techniques play in providing deeper fundamental insight into materials for fuel cells and rechargeable batteries. Examples will be provided on topical materials and key fundamental properties will be examined, including mechanisms of ion migration, dopant defect association, and surface structures and crystal morphologies.

Our speaker, Professor Saiful Islam, is a Professor of Computational Materials Chemistry at the University of Bath. In 2008 he was awarded the Francis Bacon Medal – Fuel Cell Science award from the Royal Society of Chemistry. Learn more about Professor Islam at: http://people.bath.ac.uk/msi20/

The use of virtual structure libraries for computational screening to identify lead systems for further investigation has become a standard approach in drug discovery. Transferring this paradigm to challenges in material science is a recent possibility due to advances in the speed of computational resources and the efficiency and stability of materials modeling packages. This makes it possible for individual calculation steps to be executed in sequence comprising a high-throughput quantum chemistry workflow, in which material systems of varying structure and composition are analyzed in an automated fashion with the results collected in a growing data record. This record can then be sorted and mined to identify lead candidates and establish critical structure-property limits within a given chemical design space. To-date, only a small number of studies have been reported in which quantum chemical calculations are used in a high-throughput fashion to compute properties and screen for optimal materials solutions. However, with time, high-throughput computational screening will become central to advanced materials research.

In this presentation, the use of high-throughput quantum chemistry to analyze and screen a materials structure library is demonstrated for Li-Ion battery additives based on ethylene carbonate (EC).

MaterialsScript is the automation language for Materials Studio, Accelrys' comprehensive materials modeling and simulation suite of applications. You can use MaterialsScript to run many of the operations of Materials Visualizer and control several Materials Studio modules. Using MaterialsScript you can automate repetitive and complex tasks, and build up workflows to predict properties that were previously inaccessible.

Following a brief introduction to MaterialsScript, we will give an overview of some of the scripts posted on the Accelrys Community forum, including an in-depth examination of a MaterialsScript designed to automate mesoscale calculations.

Polymorphic form selection and form characterization are key activities in pharmaceutical development. They play a vital role in supporting regulatory approval, IP protection, as well as scale-up aspects such as manufacturability, shelf life, bioavailability and solubility. For example, recently co-crystal design has received an enormous amount of attention as a potential route to overcome solubilities issues present in many modern APIs. This webinar will review how modeling and simulations can supplement experimental research in pharmaceutical development by means of virtual polymorph screening techniques, prediction of crystal habits, and computational analysis of PXRD data.

The Materials Studio Collection for Pipeline Pilot (MSC) is a new software solution that provides sophisticated predictive analytics for materials properties, which can be captured and automated as part of more complex workflows for exploration of materials behavior.
Join this webinar to learn more about the impact of modeling on the R&D process and how the Materials Studio Collection can help you reduce your workload and increase productivity by:

• Creating multi-step workflows with easy graphical programming
• Accelerating throughput by automating calculations and utilizing new parallel processing options
• Generating reports including interactive visualization of materials
• Deploying essential functions as web-based applications across the organization

Early uses of the Materials Studio Collection have already demonstrated the value of the solution for more rapid materials discovery and optimization. Join us to hear successful project results from Johnson Matthey.

Replacing the commonly used Platinum catalysts in fuel cell applications to save costs while still meeting tough requirements regarding activity and stability presents a serious challenge.

Atomistic modeling techniques have been demonstrated to provide useful information, rationalizing catalyst behavior, but have rarely been used as a predictive tool for materials optimization, complimentary to materials experimentation, which would save resources and shorten development-to-product cycles.

Towards this goal, an integrated high-throughput calculation, analysis and decision support framework has been developed. The system is based on Pipeline Pilot with the Materials Studio Collection. It combines detailed information of the atomic and electronic structure of specific compounds with the ability to scan through a large number of material combinations. In this webinar, we will discuss project results including the observed structure – activity relationships and the applicability of various descriptors for high throughput screening of catalysts, as well as the various benefits regarding productivity and collaboration across simulation and experiment.