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RSC - Faraday Discuss. latest articles
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ExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulations

31 July, 2014 - 10:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00142C, PaperMatthieu Dreher, Jessica Prevoteau-Jonquet, Mikael Trellet, Marc Piuzzi, Marc Baaden, Bruno Raffin, Nicolas Ferey, Sophie Robert, Sebastien Limet
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FD173:Few layer graphene - polypropylene nanocomposites: the role of flake diameter

29 July, 2014 - 10:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00112E, PaperCristina Valles, Amr M. Abdelkader, Robert J Young, Ian A. Kinloch
Graphene shows excellent potential as a structural reinforcement in polymer nanocomposites due its exceptional mechanical properties. We have shown previously that graphene composites can be analysed using conventional composite theory...
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GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting

27 July, 2014 - 09:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00005F, PaperJohn E. Stone, Ryan McGreevy, Barry Isralewitz, Klaus Schulten
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FD173: Reduced Graphene Oxide and Graphene Composite Materials for Improved Gas Sensing at Low Temperature

25 July, 2014 - 09:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00086B, PaperAlexander Zopfl, Michael Maximilian Lemberger, Matthias Konig, Guenther Ruhl, Frank Michael Matysik, Dr. Thomas Hirsch
Reduced graphene oxide (rGO) was investigated as a material for chemiresistive gas sensors. The carbon nanomaterial was transferred onto silicon wafer with interdigital gold electrodes. Spin coating turned out to...
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Immune Attack players perform better on a test of cellular immunology and self confidence than their classmates who play a control video game

25 July, 2014 - 09:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00014E, PaperMelanie Stegman
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Mechanochemical preparation of copper iodide clusters of interest for luminescent devices

25 July, 2014 - 09:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00164D, PaperLucia Maini, Paolo P. Mazzeo, Francesco Farinella, Valeria Fattori, Dario Braga
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Dry mechanochemical synthesis of alane from LiH and AlCl3

25 July, 2014 - 09:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00161J, PaperIhor Z. Hlova, Shalabh Gupta, Jennifer F. Goldston, Takeshi Kobayashi, Marek Pruski, Vitalij K. Pecharsky
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FD 174: Organic semiconducting single crystals as solid-state sensors for ionizing radiation

23 July, 2014 - 08:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00102H, PaperBeatrice Fraboni, Andrea Ciavatti, Laura Basirico, Alessandro Fraleoni-Morgera
Organic semiconductors have been so far mainly proposed as detectors for ionizing radiation in the indirect conversion approach, i.e. as scintillators, which convert ionizing radiation into visible photons, or as...
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FD 176: Bridging Silicon Nanoparticles and Thermoelectrics: Phenylacetylene Functionalization

23 July, 2014 - 08:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00109E, PaperShane Ashby, Jason A. Thomas, Jorge Garcia-Canadas, Gao Min, Jack Corps, Anthony V Powell, Hualong Xu, Wei Shen, Yimin Chao
Silicon is a promising alternative to current thermoelectric materials (Bi2Te3). Silicon nanoparticle based materials show especially low thermal conductivities due to the high number of interfaces, which increases the observed...
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FD174:Supramolecular Control of Organic p/n-Heterojunctions by Complementary Hydrogen Bonding

21 July, 2014 - 08:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00133H, PaperHayden T Black, Huaping Li, Francine Belanger-Gariepy, Dmitrii Perepichka
The supramolecular structure of organic semiconductors (OSCs) is the key parameter controlling their performance in organic electronic devices, and thus methods for controlling their self-assembly in the solid state are...
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FD 174: A Computational Study of Potential Molecular Switches that Exploit Baird's Rule on Excited State Aromaticity and Antiaromaticity

21 July, 2014 - 08:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00084F, PaperHenrik lofas, Burkhard O Jahn, John Warna, Rikard Emanuelsson, Rajeev Ahuja, Anton Grigoriev, Henrik Ottosson
A series of tentative single-molecule conductance switches which could be triggered by light were examined by computational means using density functional theory (DFT) with non-equilibrium Green's functions (NEGF). The switches...
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The scalability in the mechanochemical syntheses of edge functionalized graphene materials and biomass-derived chemicals

21 July, 2014 - 08:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00007B, PaperRichard G. Blair, Katerina Chagoya, Scott Biltek, Steven Jackson, Ashlyn Sinclair, Alexandra Taraboletti, David T. Restrepo
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Increasing the energy yield of mechanochemical transformations: selected case studies

21 July, 2014 - 08:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00143A, PaperAnatoly Politov, Olga Golyazimova
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FD173:"Maximum Aromaticity or Maximum Pentagon Separation, Which Is the Origin Behind the Stability of Endohedral Metallofullerenes?"

17 July, 2014 - 07:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00096J, PaperAntonio Rodriguez-Fortea, J M Poblet
Two different interpretations have been recently proposed to rationalize the stabilization of some hosting cages in endohedral metallofullerenes as a consequence of the larger localization of the negative charge on...
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Mechanochemical synthesis and characterisation of cocrystals and metal organic compounds

17 July, 2014 - 07:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00163F, PaperL. Trobs, F. Emmerling
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Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

17 July, 2014 - 07:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00134B, PaperA.-E. Molza, N. Ferey, M. Czjzek, E. Le Rumeur, J.-F. Hubert, A. Tek, B. Laurent, M. Baaden, O. Delalande
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FD 174: Molecular Diodes Enabled by Quantum Interference

15 July, 2014 - 06:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00093E, PaperArunabh Batra, Jeffrey Meisner, Pierre Darancet, Quishi Chen, Michael L Steigerwald, Colin Nuckolls, Latha Venkataraman
We use scanning tunneling microscope break-junction (STM-BJ) measurements to study the low-bias conductance and high-bias current-voltage (IV) characteristics of a series of asymmetric para-meta connected diphenyl-oligoenes. From tight-binding calculations, we...
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Methodologies for the analysis of instantaneous lipid diffusion in md simulations of large membrane systems

15 July, 2014 - 06:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00145H, PaperMatthieu Chavent, Tyler Reddy, Joseph Goose, Anna Caroline E. Dahl, John E. Stone, Bruno Jobard, Mark S. P. Sansom
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Visualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and space

15 July, 2014 - 06:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00159H, PaperEvgen Pavlov, Makoto Taiji, Arturs Scukins, Anton Markesteijn, Sergey Karabasov, Dmitry Nerukh
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Application of twin screw extrusion to the manufacture of cocrystals: scale-up of AMG 517-sorbic acid cocrystal production

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00153A, PaperDominick Daurio, Karthik Nagapudi, Lan Li, Peter Quan, Fernando-Alvarez Nunez
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