Dr Alexandra Simperler FHEA
Dr Alexandra Simperler FHEA
Simperler Consulting
Verified email at simperler-consulting.com - Homepage
Title
Cited by
Cited by
Year
Glass transition temperature of glucose, sucrose, and trehalose: an experimental and in silico study
A Simperler, A Kornherr, R Chopra, PA Bonnet, W Jones, ...
The Journal of Physical Chemistry B 110 (39), 19678-19684, 2006
1342006
Chemically feasible hypothetical crystalline networks
MD Foster, A Simperler, RG Bell, OD Friedrichs, FAA Paz, J Klinowski
Nature Materials 3 (4), 234-238, 2004
1212004
Taking the green fluorescence out of the protein: dynamics of the isolated GFP chromophore anion
CRS Mooney, DA Horke, AS Chatterley, A Simperler, HH Fielding, ...
Chemical science 4 (3), 921-927, 2013
682013
Probing the acid strength of brønsted acidic zeolites with acetonitrile: an atomistic and quantum chemical study
A Simperler, RG Bell, MD Foster, AE Gray, DW Lewis, MW Anderson
The Journal of Physical Chemistry B 108 (22), 7152-7161, 2004
602004
Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes
F Corà, M Alfredsson, CM Barker, RG Bell, MD Foster, I Saadoune, ...
Journal of Solid State Chemistry 176 (2), 496-529, 2003
522003
Intramolecular interactions in ortho-substituted phenols: Survey of DFT-B3LYP calculated data
A Simperler, H Lampert, W Mikenda
Journal of molecular structure 448 (2-3), 191-199, 1998
461998
Hypothetical binodal zeolitic frameworks
A Simperler, MD Foster, O Delgado Friedrichs, RG Bell, FA Almeida Paz, ...
Acta Crystallographica Section B: Structural Science 61 (3), 263-279, 2005
442005
Hypothetical zeolitic frameworks: in search of potential heterogeneous catalysts
D Majda, FAA Paz, OD Friedrichs, MD Foster, A Simperler, RG Bell, ...
The Journal of Physical Chemistry C 112 (4), 1040-1047, 2008
412008
The glass transition temperatures of amorphous trehalose–water mixtures and the mobility of water: an experimental and in silico study
A Simperler, A Kornherr, R Chopra, W Jones, WDS Motherwell, G Zifferer
Carbohydrate research 342 (11), 1470-1479, 2007
382007
Correlation of melting points of inositols with hydrogen bonding patterns
A Simperler, SW Watt, PA Bonnet, W Jones, WDS Motherwell
CrystEngComm 8 (8), 589-600, 2006
362006
Probing the acid strength of Brønsted acidic zeolites with acetonitrile: Quantum chemical calculation of 1H, 15N, and 13C NMR shift parameters
A Simperler, RG Bell, MW Anderson
The Journal of Physical Chemistry B 108 (22), 7142-7151, 2004
322004
Adsorption of methanol on zeolites X and Y. An atomistic and quantum chemical study
DF Plant, A Simperler, RG Bell
The Journal of Physical Chemistry B 110 (12), 6170-6178, 2006
292006
Theoretical study of toluene adsorbed on zeolites X and Y: Calculation of 13C NMR parameters
A Simperler, RG Bell, A Philippou, MW Anderson
The Journal of Physical Chemistry B 106 (42), 10944-10954, 2002
272002
The Extremely High Specificity of N-Methyldicyclohexylamine for the Production of the Large-Pore Microporous AFI Material
M Sanchez-Sanchez, G Sankar, A Simperler, RG Bell, CRA Catlow, ...
Catalysis letters 88 (3-4), 163-167, 2003
262003
Tetrahedral distortion and energetic packing penalty in “zeolite” frameworks: Linked phenomena?
MA Zwijnenburg, A Simperler, SA Wells, RG Bell
The Journal of Physical Chemistry B 109 (31), 14783-14785, 2005
242005
Intramolecular OH·· N hydrogen bonds in 2-hydroxybenzaldimine compounds: Spectroscopic and quantum chemical investigations
A Simperler, W Mikenda
Monatshefte für Chemie/Chemical Monthly 128 (10), 969-980, 1997
241997
Competition between photodetachment and autodetachment of the state of the green fluorescent protein chromophore anion
CRS Mooney, MA Parkes, L Zhang, HC Hailes, A Simperler, MJ Bearpark, ...
The Journal of chemical physics 140 (20), 05B622_1, 2014
222014
Hypothetical uninodal zeolite structures: comparison of AlPO4 and SiO2 compositions using computer simulation
A Simperler, MD Foster, RG Bell, J Klinowski
The Journal of Physical Chemistry B 108 (3), 869-879, 2004
222004
Proton motion and proton transfer in the formamidine–formic acid complex: an ab initio projector augmented wave molecular dynamics study
A Simperler, W Mikenda, K Schwarz
Chemistry–A European Journal: A European Journal 7 (8), 1606-1613, 2001
182001
Proton motion and proton transfer in the formic acid dimer and in 5, 8-dihydroxy-1, 4-naphthoquinone: a PAW molecular dynamics study
K Wolf, A Simperler, W Mikenda
Hydrogen Bond Research, 87-101, 1999
141999
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