Experimental, DFT and quantum Monte Carlo studies of a series of peptide-based metal–organic frameworks: synthesis, structures and properties

2014 ◽  
Vol 1 (7) ◽  
pp. 526-533 ◽  
Author(s):  
Gui-lin Zhuang ◽  
Li Tan ◽  
Wu-lin Chen ◽  
Jun Zheng ◽  
Hong-zhou Yao ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Monte Carlo Calculation ◽  
Metal Organic Frameworks ◽  
Experimental Measurements ◽  
Function Structure ◽  
Structures And Properties ◽  
Structure Relation ◽  
Monte Carlo Studies ◽  
Metal Organic

Properties and the function–structure relation of four peptide-based MOFs were identified by experimental measurements, DFT and quantum Monte Carlo calculation.

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations

2014 ◽  
Vol 2 (7) ◽  
pp. 766-774 ◽  
Author(s):  
María C. Bernini ◽  
David Fairen-Jimenez ◽  
Marcelo Pasinetti ◽  
Antonio J. Ramirez-Pastor ◽  
Randall Q. Snurr
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Drug Carriers ◽  
Potential Drug ◽  
Metal Organic
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