Taking the green fluorescence out of the protein: dynamics of the isolated GFP chromophore anion von Mooney, Ciarán R. S, Horke, Daniel A, Chatterley, Adam S, Simperler, Alexandra, Fielding, Helen H, Verlet, Jan R. R

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Glass Transition Temperature of Glucose, Sucrose, and Trehalose:  An Experimental and in Silico Study von Simperler, Alexandra, Kornherr, Andreas, Chopra, Reenu, Bonnet, P. Arnaud, Jones, William, Motherwell, W. D. Samuel, Zifferer, Gerhard

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Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion von Mooney, Ciarán R. S., Parkes, Michael A., Zhang, Lijuan, Hailes, Helen C., Simperler, Alexandra, Bearpark, Michael J., Fielding, Helen H.

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Hypothetical Zeolitic Frameworks:  In Search of Potential Heterogeneous Catalysts von Majda, Dorota, Paz, Filipe A. Almeida, Friedrichs, Olaf Delgado, Foster, Martin D., Simperler, Alexandra, Bell, Robert G., Klinowski, Jacek

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

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A theoretical study of the reaction kinetics of amines released into the atmosphere from CO2 capture von Manzoor, Saba, Simperler, Alexandra, Korre, Anna

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Tetrahedral Distortion and Energetic Packing Penalty in “Zeolite” Frameworks:  Linked Phenomena? von Zwijnenburg, Martijn A, Simperler, Alexandra, Wells, Stephen A, Bell, Robert G

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

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Towards Advancing Translators’ Guidance for Organisations Tackling Innovation Challenges in Manufacturing within an Industry 5.0 Context von Noeske, Paul-Ludwig Michael, Simperler, Alexandra, Leite Cavalcanti, Welchy, Beber, Vinicius Carrillo, Alliott, Tasmin, Schiffels, Peter, Goldbeck, Gerhard

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Proton Motion and Proton Transfer in the Formamidine-Formic Acid Complex: An Ab Initio Projector Augmented Wave Molecular Dynamics Study von Simperler, Alexandra, Mikenda, Werner, Schwarz, Karlheinz

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

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Atmospheric Chemistry Modelling of Amine Emissions from Post Combustion CO2 Capture Technology von Manzoor, Saba, Korre, Anna, Durucan, Sevket, Simperler, Alexandra

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Defining the molecular properties of N-nitrosodimethylamine (NDMA) precursors using computational chemistry von Bond, Tom, Simperler, Alexandra, Graham, Nigel, Ling, Li, Gan, Wenhui, Yang, Xin, Templeton, Michael R.

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

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Defining the molecular properties of N-nitrosodimethylamine (NDMA) precursors using computational chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7... von Bond, Tom, Simperler, Alexandra, Graham, Nigel, Ling, Li, Gan, Wenhui, Yang, Xin, Templeton, Michael R

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Adsorption of Methanol on Zeolites X and Y. An Atomistic and Quantum Chemical Study von Plant, David F., Simperler, Alexandra, Bell, Robert G.

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Probing the Acid Strength of Brønsted Acidic Zeolites with Acetonitrile:  An Atomistic and Quantum Chemical Study von Simperler, Alexandra, Bell, Robert G, Foster, Martin D, Gray, Aileen E, Lewis, Dewi W, Anderson, Michael W

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

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Correlation of melting points of inositols with hydrogen bonding patterns von Simperler, Alexandra, Watt, Stephen W., Bonnet, P. Arnaud, Jones, William, Motherwell, W. D. Samuel

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Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes von Corà, Furio, Alfredsson, Maria, Barker, Carolyn M, Bell, Rob G, Foster, Martin D, Saadoune, Iman, Simperler, Alexandra, Catlow, C.Richard A

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