Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system-Reference-Cited by-同舟云学术

Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system

Published:2013-11-28 Issue:20 Volume:139 Page:204101
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Ulian Gianfranco,Tosoni Sergio,Valdrè Giovanni

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4830405

Reference59 articles.

1. Ab initio quantum-mechanical modeling of pyrophyllite [Al2Si4O10(OH)2] and talc [Mg3Si4O10(OH)2] surfaces

2. An ab Initio and Classical Molecular Dynamics Investigation of the Structural and Vibrational Properties of Talc and Pyrophyllite

3. DFT Research on the Dehydroxylation Reaction of Pyrophyllite 2. Characterization of Reactants, Intermediates, And Transition States along the Reaction Path

4. DFT Research on the Dehydroxylation Reaction of Pyrophyllite 1. First-Principle Molecular Dynamics Simulations

5. Ab Initio Computational Crystallography of 2:1 Clay Minerals: 1. Pyrophyllite-1Tc

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