Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry

Discussion of Y. Zhang et al., “Study of ion cluster reorientation process of geopolymerisation reaction using semi-empirical AM1 calculations,” Cem Concr Res 39(12): 1174–1179; 2009

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The structure of Al(III) in strongly alkaline aluminate solutions — A review

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Dependence of 29Si NMR chemical shielding properties of precursor silicate species, Q0 on its local structure at the pre-nucleation stages of zeolite synthesis – A DFT based computational correlation

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Gas-phase molecular structure and energetics of anionic silicates

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An Approach to Hydration of Model Silica Materials by Exploring Their Multiple Minima Hypersurfaces. The Role of Entropy of Association

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Density Functional Theory Investigation into Structure and Reactivity of Prenucleation Silica Species

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Crystal structure prediction from first principles

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