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Understanding the vibrational and electronic features of Ti (IV) sites in mesoporous silicas by integrated ab initio and spectroscopic investigations
journal contribution
posted on 2018-01-13, 17:51 authored by gloria tabacchigloria tabacchi, Enrica Gianotti, Ettore Fois, Gianmario Martra, Leonardo Marchese, Salvatore Coluccia, Aldo GambaGreen open access of the paper:
Understanding the Vibrational and Electronic Features of Ti(IV) Sites in Mesoporous Silicas by Integrated Ab Initio and Spectroscopic Investigations
by:
Gloria Tabacchi, Enrica Gianotti, Ettore Fois, Gianmario Martra, Leonardo Marchese, Salvatore Coluccia, Aldo Gamba
First published: March 13, 2007, J. Phys. Chem. C, 2007, 111, 4946–4955.
To be cited as:
J. Phys. Chem. C, 2007, 111, 4946–4955
DOI: 10.1021/jp0665168
Links to publisher's version and popular summary are reported below
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MURST is acknowledged for financial support (COFIN 2004-COFIN 2005)
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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
- Colloid and surface chemistry
- Macromolecular and materials chemistry not elsewhere classified
- Nanochemistry
- Supramolecular chemistry
- Physical chemistry not elsewhere classified
- Physical properties of materials
- Physical organic chemistry
- Solid state chemistry
- Analytical spectrometry
- Theoretical and computational chemistry not elsewhere classified
- Theory and design of materials
- Transition metal chemistry
Keywords
mesoporous materialsporous materialsTitanium sitesmesoporous silicaMCM-41IR spectroscopyFT-IR spectrumcomputational modelingmodeling and simulationsFirst-Principles Molecular DynamicsDensity Functional Theory calculationsCatalysis and Mechanisms of ReactionsChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedComputational ChemistryColloid and Surface ChemistryMacromolecular and Materials Chemistry not elsewhere classifiedNanochemistry and Supramolecular ChemistryPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsPhysical Organic ChemistrySolid State ChemistryStructural Chemistry and SpectroscopySupramolecular ChemistryTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of MaterialsTransition Metal Chemistry
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