ts1_openaccess.pdf (12.62 MB)
TS-1 from First Principles
journal contribution
posted on 2018-10-08, 16:31 authored by gloria tabacchigloria tabacchi, Aldo Gamba, Ettore FoisGreen open access of the paper:
"TS-1 from First Principles"
published in:
J. Phys. Chem. A, 2009, 113 (52), pp 15006–15015
DOI: 10.1021/jp905110s
plain summary of the paper at: https://goo.gl/XVnXRb
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Categories
- Catalysis and mechanisms of reactions
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- Computational chemistry
- Atomic and molecular physics
- Physical chemistry not elsewhere classified
- Physical properties of materials
- Theoretical quantum chemistry
- Solid state chemistry
- Theoretical and computational chemistry not elsewhere classified
- Transition metal chemistry
Keywords
zeolitestitaniumTi-sitestitanium-zeolitesLewis acidacid catalysisolefin epoxidationdft calculationsmodeling and simulationscomputational modelschemical sciencesheterogeneous catalysisindustrial catalysisfirst-principles molecular dynamicsTi-silicaliteSilicaliteZSM-5 zeoliteMFI frameworkCatalysis and Mechanisms of ReactionsChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedComputational ChemistryMolecular PhysicsPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsQuantum ChemistrySolid State ChemistryTheoretical and Computational Chemistry not elsewhere classifiedTransition Metal Chemistry
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