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Kathryn Suzanne Deeg

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Related publications (3)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich, Johanna Maria Huck, Kathryn Suzanne Deeg, Daiane Damasceno Borges, Nakul Rampal

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...

2020

Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, Daniele Ongari, Peter George Boyd, Andrzej Gladysiak, Arunraj Chidambaram, Kathryn Suzanne Deeg, Kaili Yee Ordiz

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Berend Smit, Cory Matthew Simon, Kathryn Suzanne Deeg

The Materials Genome is in action: the molecular codes for millions of materials have been sequenced, predictive models have been developed, and now the challenge of hydrogen storage is targeted. Renewably generated hydrogen is an attractive transportation ...

2017