Schrödinger Materials Science Event

27-04-2017 09:30 to 17:00
Sala de Formación, Edificio Annexus. Gran Capità, s/n, Barcelona

In this presentation Dr. Jacob Gavartin will present an overview and applications of the Schrödinger Materials Science Suite followed by a discussion and hands-on workshop session.


9:30 - 10:00Registration
10:05 - 10:15Introduction to Schrödinger company
10:15 - 12:00Driving Materials Innovation with Schrödinger Materials Science
12:00 - 13:00Lunch
13:00 - 15:00Hands-on workshop — Part I: Structure Generation and Quantum Mechanics Application
15:00 - 15:30Coffee Break
15:30 - 17:00Hands-on workshop — Part II: Molecular Dynamics Applications


Participation in this seminar is free of charge, but we kindly ask you to register as seats are limited.

More information about this seminar

Rapid advancements in quantum theory, computer science and computational power brought about tremendous developments in materials research. Yet the impact of modelling in industrial R&D is somewhat hindered by unclear connection between calculated and experimental parameters, complexity of the calculations and tedious analysis. Towards the resolution of these problems we discuss how a combination of combinatorial chemistry, quantum chemistry and automated calculation workflows provide the basis for rational materials design via virtual screening of materials. We consider main principles of automation of three main steps in computational modeling:

  • Atomic structure and structure library generation;
  • Properties calculations;
  • Calculation analysis.

First, we shall demonstrate how the chemical libraries of complex structures are generated using enumeration tools which provides basis for high throughput materials screening.

Second, we shall consider specific examples relevant to organic semiconductors, polymers and solid state materials and discuss how critical materials parameters can be calculated using specifically designed workflows, and how the balance between accuracy, efficiency and practical value of the calculations is maintained.

Finally, the automation of data collection, analysis and decision making will be discussed. We shall see how the integrated solution allows for streamlined analysis of the calculated data, including effective structure analysis, properties sorting and plotting and aided decision making.

More information about the Schrödinger Materials Science Suite is also available here.