Template-Based Geometric Simulation of Flexible Frameworks
Abstract
:1. Introduction
2. Comparison to Conventional Simulation Methods
3. Templates for Geometric Analysis and Simulation
3.1. Polyhedral Alignment and Residual Mismatch
3.2. Force Models in Geometric Simulation
4. Applications of Geometric Analysis and Simulation
4.1. Dynamic Disorder in Frameworks
4.2. Framework Flexibility and Motion
4.3. Compression Mechanisms in Zeolites
4.4. Generation of Hypothetical Zeolites
4.5. Application to Manganites: Modelling of Jahn–Teller Distortion
4.6. The Flexibility Window of Zeolites
4.7. Phase Transitions in Zeolites
4.8. Application to Proteins
5. Availability of Geometric Simulation Codes
Acknowledgements
References
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Wells, S.A.; Sartbaeva, A. Template-Based Geometric Simulation of Flexible Frameworks. Materials 2012, 5, 415-431. https://doi.org/10.3390/ma5030415
Wells SA, Sartbaeva A. Template-Based Geometric Simulation of Flexible Frameworks. Materials. 2012; 5(3):415-431. https://doi.org/10.3390/ma5030415
Chicago/Turabian StyleWells, Stephen A., and Asel Sartbaeva. 2012. "Template-Based Geometric Simulation of Flexible Frameworks" Materials 5, no. 3: 415-431. https://doi.org/10.3390/ma5030415