A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

By D. Nazarian, Jeffrey S. Camp, David S. Sholl. 2016

144 citations recorded by the source corpus.

Subfields: Inorganic Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/377658c944728dfad16f7016c57ea0e3471c6c43

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Inorganic Chemistry

1. David S. Sholl
2. Randall Q. Snurr
3. Maciej Haranczyk
4. Jeffrey S. Camp
5. Benjamin J. Bucior
6. Yongchul G. Chung
7. Seda Keskin
8. O. Farha

In Materials Chemistry

1. David S. Sholl
2. Maciej Haranczyk
3. Randall Q. Snurr
4. B. Slater
5. O. Farha
6. J. Hupp

Citations in the corpus

• Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 (2019, methodology): “Based on the original CoRE MOF structures, Nazarian and co-workers determined partial atomic charges using density functional theory (DFT) calculations for more than 50% of the CoRE MOF structures.(29) This subset is referred to as the CoRE MOF 2014-DDEC database, and it can be used to screen MOFs w”