Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

By Christopher E. Wilmer, Randall Q. Snurr. 2011

158 citations recorded by the source corpus.

Subfields: Inorganic Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/e5d949ba98af601389d17f586284f3eead686d3c

How researchers see this paper

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In Inorganic Chemistry

1. O. Farha
2. Randall Q. Snurr
3. J. Hupp
4. Christopher E. Wilmer
5. B. Hauser
6. Chang Yeon Lee
7. Michael A Leaf
8. Rachel B. Getman

In Mechanical Engineering

1. Randall Q. Snurr
2. O. Farha
3. J. Hupp
4. Christopher E. Wilmer

Citations in the corpus

• Large-scale screening of hypothetical metal-organic frameworks. (2012, methodology): “However, much faster methods for estimating such charges are being develope”
• Simulations of interfacial processes: recent advances in force field development (2019, background): “Further, charge equilibration methods, which alter the partial charges on atoms based on their interaction environments [51,52], could improve the ability of FFs to capture non-covalent interactions (e.g. polarization or induction) in interfacial phenomena.”