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FD 170: Supramolecular Control of Solid-State Reactivity: From Mechanochemistry to Catalysis "Liquid-assisted vortex grinding supports the single-step solid-state construction of a [2.2]paracyclophane"

9 April, 2014 - 05:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00006D, Paperjelena Stojakovic, Brian S. Farris, Len R MacGillivray
We employ vortex grinding to generate a [2.2]paracyclophane in the organic solid state. The vortex grinding is aided with the addition of a small amount of liquid phase to facilitate...
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FD 171: Dynamics in next-generation solar cells: time-resolved surface photovoltage measurements of quantum dots chemically linked to ZnO (101 combining overline0)

9 April, 2014 - 05:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00019F, PaperBen Spencer, Matthew Cliffe, Darren Graham, Samantha Hardman, Elaine Seddon, Karen Louise Syres, Andrew Guy Thomas, Fausto Sirotti, Mathieu Silly, Javeed Akhtar, Paul O'Brien, Simon Fairclough, Jason Smith, Swapan Chattopadhyay, Wendy Flavell
The charge dynamics at the surface of the transparent conducting oxide and photoanode material ZnO are investigated, in the presence and absence of light-harvesting colloidal quantum dots (QDs). The time-resolved...
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FD 168: The Formation of Glycine and other Complex Organic Molecules in Exploding Ice Mantles

3 April, 2014 - 04:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00155E, PaperJonathan M C Rawlings, D A Williams, Serena Viti, C Cecchi-Pestellini, Walter Duley
Complex Organic Molecules (COMs), such as propylene (CH3CHCH2) and the isomers of C2H4O2 are detected in cold molecular clouds (such as TMC-1) with high fractional abundances (Marcelino et al., 2007)....
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FD 169: Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

1 April, 2014 - 03:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00012A, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.John Baker, Jonathan D. Hirst
Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package...
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FD 169: Allosteric Pathway Identification through Network Analysis: from Molecular Dynamics Simulations to Interactive 2D and 3D Graphs

30 March, 2014 - 03:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00024B, PaperArian Allain, Isaure Chauvot de Beauchene, Florent Langenfeld, Yann Guarracino, Elodie Laine, Luba Tchertanov
Allostery is a universal phenomenon that couples the information induced by a local perturbation (effector) in a protein to spatially distant regulated sites. Such an event can be described in...
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FD169: Studying Chemical Reactivity in a Virtual Environment[space]

28 March, 2014 - 02:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00021H, PaperMoritz Paul Haag, Markus Reiher
Chemical reactivity of a set of reactants is determined by its potential (electronic) energy (hyper)surface. The high dimensionality of this surface renders it difficult to efficiently explore reactivity in a...
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FD169: NRas slows the rate at which a model lipid bilayer phase separates

26 March, 2014 - 02:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00131H, PaperElizabeth Jefferys, Mark Sansom, Philip Fowler
The Ras family of small membrane-associated GTP-ases are important components in many different cell signalling cascades. They are thought to cluster on the cell membrane through association with cholesterol-rich nano-domains....
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Scalability in the Mechanochemical Syntheses of Edge Functionalized Graphene Materials and Biomass-derived Chemicals

26 March, 2014 - 02:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00007B, PaperRichard G. Blair, Katerina Chagoya, Stephen Jackson, Scott Biltek, Alexandra Taraboletti, Ashlyn Sinclair, David T Restrepo
Mechanochemical approaches to chemical synthesis offer the promise of improved yields, new reaction pathways, and greener syntheses. Scaling these syntheses is a crucial step toward realizing a commercially viable process....
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Mechanochemical Synthesis and Characterisation of Cocrystals and Metal-Organic Compounds

26 March, 2014 - 02:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00163F, PaperLisa Trobs, Franziska Emmerling
The mechanochemical synthesis of two model compounds, a metal organic framework ([Bi(1,4-bdc)2]*(Im) (bdc = benzene dicarboxylate, Im = imidazole cation)) and a cocrystal (Carbamazepine:Indometacin 1:1) were followed ex situ by...
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FD 170: Mechanochemical preparation of Copper Iodide clusters of interest for luminescent devices.

24 March, 2014 - 02:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00164D, PaperLucia Maini, Paolo Pio Mazzeo, Francesco Farinella, Valeria Fattori, Dario Braga
The copper iodide complexes are known for their large variety of coordination geometries. Such diversity while making difficult to predict the final structure, permits the preparation of a great number...
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FD 170 Enhancement of the Energy Yield of Mechanochemical Transformations by the Example of Mechano-Enzymatic Hydrolysis of Biopolymers and Other Mechanochemical Processes

24 March, 2014 - 02:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00143A, PaperAnatoly Politov, Olga Golyazimova
The products of mechanical treatment are surface atoms or molecules, the substance in the polymorphous modification differing from the initial one, point or linear defects, radicals, new chemical substances. As...
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Mechanochemical Synthesis of an Organometallic Compound: A High Volume Manufacturing Method

24 March, 2014 - 02:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00157A, PaperDavid Peters, Richard G. Blair
Chemical vapour deposition (CVD) precursor chemicals are held to some of the highest purity levels in industry. Many metal reagents form stable, unbreakable adducts with the coordinating solvents that are...
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FD169: Methodologies for the Analysis of Instantaneous Lipid Diffusion in MD Simulations of Large Membrane Systems

20 March, 2014 - 01:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00145H, PaperMatthieu[space] Chavent, Tyler Reddy, Joseph Goose, Anna Caroline E Dahl, John E Stone, Bruno Jobard, Mark Sansom
Interactions between lipids and membrane proteins play a key role in determining the nanoscale dynamic and structural properties of biological membranes. Molecular dynamics (MD) simulations provide a valuable tool for...
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Visualising Intrinsic Disorder and Conformational Variation in Protein Ensembles

20 March, 2014 - 01:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00138E, PaperJulian[space] Heinrich, Michael Krone, Sean O'Donoghue, Daniel Weiskopf
Intrinsically disordered regions (IDRs) in proteins are still not well understood, but are increasingly recognised as important in key biological functions, as well as in diseases. IDRs often confound experimental...
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Quantitative in situ and real-time monitoring of mechanochemical reactions

20 March, 2014 - 01:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00013G, PaperIvan Halasz, Tomislav Friscic, Simon A. J. Kimber, Krunoslav Uzarevic, Anfreas Puskaric, Cristina Mottillo, Patrick Julien, Vjekoslav Strukil, Veijo Honkimaki, Robert E. Dinnebier
An experimental technique for in situ and real-time monitoring of mechanochemical reactions in a shaker ball mill was recently described, which utilises highly penetrating X-ray radiation available at the ID15B...
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Dry Mechanochemical Synthesis of Alane from LiH and AlCl3

18 March, 2014 - 00:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00161J, PaperIhor Z Hlova, shalabh Gupta, Jennifer F. Goldston, Takeshi Kobayashi, Marek Pruski, Vitalij Pecharsky
A mechanochemical process for the synthesis of alane (AlH3) starting from lithium hydride (LiH) and aluminium chloride (AlCl3) at room temperature and the underlying reaction pathway have been studied. In...
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FD169: Exaviz: A Flexible Framework to Analyse, Steer and Interact with Molecular Dynamics Simulations[space]

13 March, 2014 - 23:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00142C, PaperMatthieu[space] Dreher, Jessica Prevoteau-Jonquet, Mikael Trellet, Marc Piuzzi, Marc Baaden, Bruno Raffin, Nicolas Ferey, Sophie Robert, Sebastien Limet
The amount of data generated by molecular dynamics simulations of large molecular assemblies and the sheer size and complexity of the systems studied call for new ways to analyse, steer...
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FD169: Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

13 March, 2014 - 23:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00134B, PaperAnne-Elisabeth Molza, Nicolas Ferey, Mirjam Czjzek, Elisabeth Le Rumeur, Jean-Francois Hubert, Alex Tek, Benoist Laurent, Marc Baaden, Olivier[space] Delalande[space]
At present, our molecular knowledge of dystrophin, the protein encoded by the DMD gene and mutated in myopathy patients, remains limited. To get around the absence of its atomic structure,...
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FD169: RiboVision Suite for Visualization and Analysis of Ribosomes

13 March, 2014 - 23:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00126A, PaperChad R. Bernier, Anton S. Petrov, Chris C. Waterbury, James Jett, Fengbo Li, Larry E Freil, Xiao Xiong, Lan Wang, Blacki L.R. Migliozzi, Eli Hershkovits, Yuzhen Xue, Chiaolong Hsiao, Jessica C. Bowman, Steve Harvey, Martha Anne Grover, Zachary J. Wartell, Loren Williams
RiboVision is a visualization and analysis tool for simultaneous display of multiple layers of diverse information on primary (1D), secondary (2D), and three-dimensional (3D) structures of ribosomes. The ribosome is...
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FD 168: Exploring the Origins of Carbon in Terrestrial Worlds

11 March, 2014 - 23:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00003J, PaperEdwin A. Bergin, L. Ilsedore Cleeves, Nathan R. Crockett, Geoffrey A Blake
Given the central role of carbon in the chemistry of life, it is a fundamental question as to how carbon is supplied to the Earth, in what form and when....
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