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Nakul Rampal

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Related publications (2)

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.

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

Berend Smit, Seyedmohamad Moosavi, Matthew David Witman, Sudabeh Jawahery, Nakul Rampal

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...

2019

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