Alexandra Simperler

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Our systematic enumeration of 4-connected crystalline networks (that is, networks in which each atom is connected to exactly four neighbours) used recent advances in tiling theory to evolve over 900 topologies. The results are relevant to the structures of zeolites and other silicates, aluminophosphates (AlPOs), oxides, nitrides, chalcogenides, halides,(More)
We report a computational study on the distortion of SiO4 tetrahedra in zeolite frameworks. For all previously observed frameworks, the tetrahedral mismatch was found to span a narrow range (1.0 x 10(-3) to 2.5 x 10(-2) angstroms2) of values, in contrast to the hypothetical frameworks, which were calculated to have a much wider range of mismatch values. The(More)
An ab initio molecular dynamics study performed with the projector augmented wave method (PAW) on proton motion and (double) proton transfer in the formamidine-formic acid complex is reported. The PAW trajectories were calculated with a time interval of 0.12 fs, for a total evolution time period of 36ps, and for temperatures in the range 500-600 K. All(More)
Hypothetical binodal zeolitic structures (structures containing two kinds of tetrahedral sites) were systematically enumerated using tiling theory and characterized by computational chemistry methods. Each of the 109 refineable topologies based on "simple tilings" was converted into a silica polymorph and its energy minimized using the GULP program with the(More)
We demonstrate three possible scenarios for upgrading current single-mode transmission networks with high capacity few-mode fiber technology using mode-division multiplexing (MDM). The results were obtained from measurements over a number of field-deployed single-mode fiber links with an additional experimental in-line amplified few-mode fiber link. The(More)
The adsorption of methanol on basic zeolites X and Y was investigated with both atomistic and quantum chemical methods. The Monte Carlo docking method was used to localize preferred adsorption sites within the framework. Sites were found adjacent to the interstitial alkali cations in the sites SI, SII, and SIII. We investigated the influence on adsorption(More)
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