Simperler A - Search Results

1

Lactonisation--a degradation pathway for active pharmaceutical compounds: an in silico study in amorphous trehalose.

Simperler A, Kornherr A, Chopra R, Jones W, Motherwell WD, Zifferer G. Simperler A, et al. Phys Chem Chem Phys. 2007 Aug 14;9(30):3999-4006. doi: 10.1039/b618717j. Epub 2007 Jun 28. Phys Chem Chem Phys. 2007. PMID: 17646889

2

Glass transition temperature of glucose, sucrose, and trehalose: an experimental and in silico study.

Simperler A, Kornherr A, Chopra R, Bonnet PA, Jones W, Motherwell WD, Zifferer G. Simperler A, et al. J Phys Chem B. 2006 Oct 5;110(39):19678-84. doi: 10.1021/jp063134t. J Phys Chem B. 2006. PMID: 17004837

3

The glass transition temperatures of amorphous trehalose-water mixtures and the mobility of water: an experimental and in silico study.

Simperler A, Kornherr A, Chopra R, Jones W, Motherwell WD, Zifferer G. Simperler A, et al. Carbohydr Res. 2007 Aug 13;342(11):1470-9. doi: 10.1016/j.carres.2007.04.011. Epub 2007 Apr 27. Carbohydr Res. 2007. PMID: 17511976

4

Competition between photodetachment and autodetachment of the 2(1)ππ* state of the green fluorescent protein chromophore anion.

Mooney CR, Parkes MA, Zhang L, Hailes HC, Simperler A, Bearpark MJ, Fielding HH. Mooney CR, et al. Among authors: simperler a. J Chem Phys. 2014 May 28;140(20):205103. doi: 10.1063/1.4874643. J Chem Phys. 2014. PMID: 24880334

5

Computational Tools for Calculating log β Values of Geochemically Relevant Uranium Organometallic Complexes.

Kirby ME, Simperler A, Krevor S, Weiss DJ, Sonnenberg JL. Kirby ME, et al. Among authors: simperler a. J Phys Chem A. 2018 Oct 11;122(40):8007-8019. doi: 10.1021/acs.jpca.8b06863. Epub 2018 Oct 3. J Phys Chem A. 2018. PMID: 30179472 Free article.

6

Stability Series for the Complexation of Six Key Siderophore Functional Groups with Uranyl Using Density Functional Theory.

Kirby ME, Sonnenberg JL, Simperler A, Weiss DJ. Kirby ME, et al. Among authors: simperler a. J Phys Chem A. 2020 Mar 26;124(12):2460-2472. doi: 10.1021/acs.jpca.9b10649. Epub 2020 Mar 16. J Phys Chem A. 2020. PMID: 32092265

7

Tetrahedral distortion and energetic packing penalty in "zeolite" frameworks: linked phenomena?

Zwijnenburg MA, Simperler A, Wells SA, Bell RG. Zwijnenburg MA, et al. Among authors: simperler a. J Phys Chem B. 2005 Aug 11;109(31):14783-5. doi: 10.1021/jp0531309. J Phys Chem B. 2005. PMID: 16852869

8

Adsorption of methanol on zeolites X and Y. An atomistic and quantum chemical study.

Plant DF, Simperler A, Bell RG. Plant DF, et al. Among authors: simperler a. J Phys Chem B. 2006 Mar 30;110(12):6170-8. doi: 10.1021/jp0564142. J Phys Chem B. 2006. PMID: 16553431

9

Chemically feasible hypothetical crystalline networks.

Foster MD, Simperler A, Bell RG, Friedrichs OD, Paz FA, Klinowski J. Foster MD, et al. Among authors: simperler a. Nat Mater. 2004 Apr;3(4):234-8. doi: 10.1038/nmat1090. Epub 2004 Mar 28. Nat Mater. 2004. PMID: 15048108

10

Hypothetical binodal zeolitic frameworks.

Simperler A, Foster MD, Delgado Friedrichs O, Bell RG, Almeida Paz FA, Klinowski J. Simperler A, et al. Acta Crystallogr B. 2005 Jun;61(Pt 3):263-79. doi: 10.1107/S0108768105013340. Epub 2005 May 13. Acta Crystallogr B. 2005. PMID: 15914891

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