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Article
Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods
Classical molecular simulation methods were used for a detailed structural description of zirconium 4-sulfophenylphosphonate and zirconium phenylphosphonate 4-sulfophenylphosphonates with general formula Zr(HO3SC
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Article
Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods
Strontium phenylphosphonate intercalates with 1,2-diols (from 1,2-ethanediol to 1,2-hexanediol) were synthesized and characterized by X-ray diffraction, thermogravimetry, chemical analysis, and molecular simul...
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Article
Structure analysis of hydrotalcite intercalated with pyrenetetrasulfonate; experiments and molecular modelling
The structure of pyrenetetrasulfonate intercalated with hydrotalcite, having the formula [Zn0.68Al0.32(OH)2][(C16H6O12S4)0.08 · x H2O], was proposed based on molecular simulations combined with experimental data ...
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Article
Molecular Mechanics Simulations in Structure Analysis of Intercalate VOPO4·2CH3CH2OH
Molecular mechanics simulations using Cerius2 combined with X-ray diffraction and supported with vibrational spectroscopy have been used to investigate the layered structure of vanadyl phosphate VOPO4 intercalate...