The formation of hydroxyaluminosilicates is integral to the biogeochemical cycles of aluminium and silicon. The unique inorganic chemistry which underlies their formation explains the non-essentiality in biota of both of these elements. However, the first steps in the formation of hydroxyaluminosilicates were hitherto only theoretical and plausibly only accessible in silico. Herein we have used computational chemistry to identify and define for the first time these unique and ultimately critically important reaction steps. We have used density-functional theory combined with solvent continuum models to confirm first, the nature of the reactants, an aluminium hydroxide dimer and silicic acid, second, the reaction products, two distinct hydro...
Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk stru...
Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk stru...
The removal of Al with acid solution from a zeolite framework is customarily associated with formati...
The formation of hydroxyaluminosilicates is integral to the biogeochemical cycles of aluminium and s...
The molecular clusters ((HO)3Si-O-Si(OH)3 and (HO)3Al-O-Si(OH)3) representative of aluminosilicate m...
In the context of elucidating the mechanism by which siloxane-based sol–gel coatings adhere to the s...
The hydrolysis process of Al(H2O)63+ induced by hydroxyl ions (OH–) is significant to aluminum solut...
Abstract This thesis focuses on the molecular-level chemistry of the solvation of aluminum salts. Fu...
Protolysis of alkylaluminum compounds with silsesquioxanes is an efficient procedure to synthesize b...
Even though aluminas and aluminosilicates have found widespread application, a consistent molecular ...
International audienceIn the context of elucidating the mechanism by which siloxane-based sol–gel co...
With the purpose of understanding the behavior of aluminosilicate zeolites and silicoaluminophosphat...
*S Supporting Information ABSTRACT: Despite the widespread use of amorphous aluminosilicates (ASA) i...
The understanding of the formation of silicate oligomers in the initial stage of zeolite synthesis i...
International audienceThis overview features the chemical background on condensation phenomena of th...
Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk stru...
Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk stru...
The removal of Al with acid solution from a zeolite framework is customarily associated with formati...
The formation of hydroxyaluminosilicates is integral to the biogeochemical cycles of aluminium and s...
The molecular clusters ((HO)3Si-O-Si(OH)3 and (HO)3Al-O-Si(OH)3) representative of aluminosilicate m...
In the context of elucidating the mechanism by which siloxane-based sol–gel coatings adhere to the s...
The hydrolysis process of Al(H2O)63+ induced by hydroxyl ions (OH–) is significant to aluminum solut...
Abstract This thesis focuses on the molecular-level chemistry of the solvation of aluminum salts. Fu...
Protolysis of alkylaluminum compounds with silsesquioxanes is an efficient procedure to synthesize b...
Even though aluminas and aluminosilicates have found widespread application, a consistent molecular ...
International audienceIn the context of elucidating the mechanism by which siloxane-based sol–gel co...
With the purpose of understanding the behavior of aluminosilicate zeolites and silicoaluminophosphat...
*S Supporting Information ABSTRACT: Despite the widespread use of amorphous aluminosilicates (ASA) i...
The understanding of the formation of silicate oligomers in the initial stage of zeolite synthesis i...
International audienceThis overview features the chemical background on condensation phenomena of th...
Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk stru...
Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk stru...
The removal of Al with acid solution from a zeolite framework is customarily associated with formati...