Publications by authors named "Alexandra Simperler"

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Stability Series for the Complexation of Six Key Siderophore Functional Groups with Uranyl Using Density Functional Theory.
Matthew Edward Kirby, Jason Louis Sonnenberg, Alexandra Simperler, Dominik Jakob Weiss

J Phys Chem A· March 2020

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Computational Tools for Calculating log β Values of Geochemically Relevant Uranium Organometallic Complexes.
Matthew E Kirby, Alexandra Simperler, Samuel Krevor, Dominik J Weiss, Jason L Sonnenberg

J Phys Chem A· October 2018

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Competition between photodetachment and autodetachment of the 2(1)ππ* state of the green fluorescent protein chromophore anion.
Ciarán R S Mooney, Michael A Parkes, Lijuan Zhang, Helen C Hailes, Alexandra Simperler

J Chem Phys· May 2014

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The glass transition temperatures of amorphous trehalose-water mixtures and the mobility of water: an experimental and in silico study.
Alexandra Simperler, Andreas Kornherr, Reenu Chopra, William Jones, W D Samuel Motherwell

Carbohydr Res· August 2007

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Lactonisation--a degradation pathway for active pharmaceutical compounds: an in silico study in amorphous trehalose.
Alexandra Simperler, Andreas Kornherr, Reenu Chopra, William Jones, W D Samuel Motherwell

Phys Chem Chem Phys· August 2007

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Glass transition temperature of glucose, sucrose, and trehalose: an experimental and in silico study.
Alexandra Simperler, Andreas Kornherr, Reenu Chopra, P Arnaud Bonnet, William Jones

J Phys Chem B· October 2006

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Adsorption of methanol on zeolites X and Y. An atomistic and quantum chemical study.
David F Plant, Alexandra Simperler, Robert G Bell

J Phys Chem B· March 2006

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Tetrahedral distortion and energetic packing penalty in "zeolite" frameworks: linked phenomena?
Martijn A Zwijnenburg, Alexandra Simperler, Stephen A Wells, Robert G Bell

J Phys Chem B· August 2005

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Hypothetical binodal zeolitic frameworks.
Alexandra Simperler, Martin D Foster, Olaf Delgado Friedrichs, Robert G Bell, Filipe A Almeida Paz

Acta Crystallogr B· June 2005

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Evidence for heterodimers of 2,4,5-trichlorophenol on planar lipid layers. A FTIR-ATR investigation.
Monira Siam, Gerald Reiter, René Hunziker, Beate Escher, Alfred Karpfen, Alexandra Simperler

Biochim Biophys Acta· July 2004

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Chemically feasible hypothetical crystalline networks.
Martin D Foster, Alexandra Simperler, Robert G Bell, Olaf Delgado Friedrichs, Filipe A Almeida Paz

Nat Mater· April 2004

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