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Rotation of molecules and ions in confined spaces: a first-principles simulation study
journal contribution
posted on 2019-02-22, 09:07 authored by Ettore Fois, Eleonora spano, gloria tabacchigloria tabacchi, Gamba AldoGreen open access version of the paper:
Rotation of molecules and ions in confined spaces: a first-principles simulation study
by E. Fois, A. Gamba, E. Spanò, G. Tabacchi
published in:
Journal of Molecular Structure, 2003, 644, 55-66
DOI: 10.1016/S0022-2860(02)00451-9
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Categories
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- Computational chemistry
- Inorganic chemistry not elsewhere classified
- Physical properties of materials
- Physical chemistry not elsewhere classified
- Theoretical quantum chemistry
- Solid state chemistry
- Theoretical and computational chemistry not elsewhere classified
- Theory and design of materials
- Nanomaterials
Keywords
zeolitescomputational modelsmodeling and simulationstitanium zeolitesporous materialsopen frameworkswaterConfined WaterWater in zeolitesMolecular DynamicsDFT calculationsFirst Principles Molecular Dynamics SimulationsChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedComputational ChemistryInorganic Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsPhysical Chemistry not elsewhere classifiedQuantum ChemistrySolid State ChemistryTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of MaterialsNanomaterials
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