Glass Transition Temperature of Glucose, Sucrose, and Trehalose: An Experimental and in Silico Study
Simperler, Alexandra, Kornherr, Andreas, Chopra, Reenu, Bonnet, P. Arnaud, Jones, William, Motherwell, W. D. Samuel, Zifferer, Gerhard
Published in The journal of physical chemistry. B (05.10.2006)
Published in The journal of physical chemistry. B (05.10.2006)
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Journal Article
Hypothetical Zeolitic Frameworks: In Search of Potential Heterogeneous Catalysts
Majda, Dorota, Paz, Filipe A. Almeida, Friedrichs, Olaf Delgado, Foster, Martin D., Simperler, Alexandra, Bell, Robert G., Klinowski, Jacek
Published in Journal of physical chemistry. C (31.01.2008)
Published in Journal of physical chemistry. C (31.01.2008)
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Journal Article
Stability Series for the Complexation of Six Key Siderophore Functional Groups with Uranyl Using Density Functional Theory
Kirby, Matthew Edward, Sonnenberg, Jason Louis, Simperler, Alexandra, Weiss, Dominik Jakob
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.03.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.03.2020)
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Journal Article
Computational Tools for Calculating log β Values of Geochemically Relevant Uranium Organometallic Complexes
Kirby, Matthew E, Simperler, Alexandra, Krevor, Samuel, Weiss, Dominik J, Sonnenberg, Jason L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.10.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.10.2018)
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Journal Article
Towards Advancing Translators’ Guidance for Organisations Tackling Innovation Challenges in Manufacturing within an Industry 5.0 Context
Noeske, Paul-Ludwig Michael, Simperler, Alexandra, Leite Cavalcanti, Welchy, Beber, Vinicius Carrillo, Alliott, Tasmin, Schiffels, Peter, Goldbeck, Gerhard
Published in Sustainability (01.04.2024)
Published in Sustainability (01.04.2024)
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Journal Article
Competition between photodetachment and autodetachment of the 2(1)ππ state of the green fluorescent protein chromophore anion
Mooney, Ciarán R S, Parkes, Michael A, Zhang, Lijuan, Hailes, Helen C, Simperler, Alexandra, Bearpark, Michael J, Fielding, Helen H
Published in The Journal of chemical physics (28.05.2014)
Published in The Journal of chemical physics (28.05.2014)
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Journal Article
Defining the molecular properties of N-nitrosodimethylamine (NDMA) precursors using computational chemistry
Bond, Tom, Simperler, Alexandra, Graham, Nigel, Ling, Li, Gan, Wenhui, Yang, Xin, Templeton, Michael R.
Published in Environmental science water research & technology (01.05.2017)
Published in Environmental science water research & technology (01.05.2017)
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Journal Article
Defining the molecular properties of N-nitrosodimethylamine (NDMA) precursors using computational chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7ew00068e
Bond, Tom, Simperler, Alexandra, Graham, Nigel, Ling, Li, Gan, Wenhui, Yang, Xin, Templeton, Michael R
Year of Publication 05.05.2017
Year of Publication 05.05.2017
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Journal Article
Chemically feasible hypothetical crystalline networks
Bell, Robert G, Klinowski, Jacek, Foster, Martin D, Simperler, Alexandra, Friedrichs, Olaf Delgado, Paz, Filipe A. Almeida
Published in Nature materials (01.04.2004)
Published in Nature materials (01.04.2004)
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Journal Article
The glass transition temperatures of amorphous trehalose–water mixtures and the mobility of water: an experimental and in silico study
Simperler, Alexandra, Kornherr, Andreas, Chopra, Reenu, Jones, William, Motherwell, W.D. Samuel, Zifferer, Gerhard
Published in Carbohydrate research (13.08.2007)
Published in Carbohydrate research (13.08.2007)
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Journal Article
Adsorption of Methanol on Zeolites X and Y. An Atomistic and Quantum Chemical Study
Plant, David F., Simperler, Alexandra, Bell, Robert G.
Published in The journal of physical chemistry. B (30.03.2006)
Published in The journal of physical chemistry. B (30.03.2006)
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Journal Article
Probing the Acid Strength of Brønsted Acidic Zeolites with Acetonitrile: An Atomistic and Quantum Chemical Study
Simperler, Alexandra, Bell, Robert G, Foster, Martin D, Gray, Aileen E, Lewis, Dewi W, Anderson, Michael W
Published in The journal of physical chemistry. B (03.06.2004)
Published in The journal of physical chemistry. B (03.06.2004)
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Journal Article
Lactonisation--a degradation pathway for active pharmaceutical compounds: an in silico study in amorphous trehalose
Simperler, Alexandra, Kornherr, Andreas, Chopra, Reenu, Jones, William, Motherwell, W D Samuel, Zifferer, Gerhard
Published in Physical chemistry chemical physics : PCCP (01.01.2007)
Published in Physical chemistry chemical physics : PCCP (01.01.2007)
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