Modeling equilibrium and nonequilibrium dynamics of zeolites and zeolite-guest systems
We studied the dynamics of zeolites and zeolite-guest systems under thermal equilibrium and nonequilibrium conditions. The work was developed in four stages. First, we applied electronic structure methods to calculate transition state parameters for the O(1) → O(4) proton transfer in H-Y zeolite. We...
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| Language: | ENG |
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ScholarWorks@UMass Amherst
2003
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| Online Access: | https://scholarworks.umass.edu/dissertations/AAI3110469 |