Modeling Material Properties At The Atomistic Level (Energy Storage Innovations USA 2019)

Dr Fedor Goumans, Business Developer
Software for Chemistry & Materials


USA 2019 _ Software for Chemistry & Materials _ Presentation*

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Presentation Summary

Ultimately, material properties are determined at the atomistic level. Materials modeling helps to understand and predict these properties from a bottom up approach. The Amsterdam Modeling Suite offers electronic structure methods (DFT, DFTB) to calculate properties such as band gaps, phosphorescence, and charge mobility, while reactive atomistic molecular dynamics (ReaxFF) gives insight in dynamical processes such as CVD, polymerization, and stress-strain. Integration with mesoscale and macroscale simulation tools are underway. We will demonstrate how these computational chemistry methods can advance materials design, by examples from batteries, photovoltaics, OLEDs, and 2D materials research.

Speaker Biography (Fedor Goumans)

Fedor has been applying computational chemistry to various areas during his M.Sc., Ph.D. (2005), and post-doc, mostly in experimental groups (photochemistry, organometallics, astrochemistry). He also developed new software methods during an independent fellowship, but realized it's better left to the export. Fedor then joined SCM in 2012 as business developer, interacting with researchers, developers, and partners. He loves to discuss tough problems with researchers, so that the Amsterdam Modeling Suite developed by SCM can be further improved to help advance their chemistry & materials development in diverse areas such as organic electronics, batteries, polymers, and catalysis.

Company Profile (Software for Chemistry & Materials)

Scientists at SCM are passionate about making computational chemistry work for you, to help your research and development. We feel strongly about developing user-friendly and powerful software, to make your research life easier. We always value feedback on how to further improve our software in terms of capabilities, speed and usability!
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