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RSC - Faraday Discuss. latest articles
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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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Scale-up of organic reactions in ball mills: process intensification with regard to energy efficiency and economy of scale

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00144J, PaperAchim Stolle, Robert Schmidt, Katharina Jacob
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Triboelectricity in insulating polymers: evidence for a mechanochemical mechanism

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00118K, PaperLia Beraldo da Silveira Balestrin, Douglas Del Duque, Douglas Soares da Silva, Fernando Galembeck
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Mechanochemical synthesis of Au, Pd, Ru and Re nanoparticles with lignin as a bio-based reducing agent and stabilizing matrix

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00053F, PaperMonika J. Rak, Tomislav Friscic, Audrey Moores
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The mechanochemical production of phenyl cations through heterolytic bond scission

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00027G, PaperTomohiro Shiraki, Charles E. Diesendruck, Jeffrey S. Moore
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Mechanochemical synthesis of an organometallic compound: a high volume manufacturing method

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00157A, PaperDavid W. Peters, Richard G. Blair
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Quantitative in situ and real-time monitoring of mechanochemical reactions

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00013G, PaperIvan Halasz, Tomislav Friscic, Simon A. J. Kimber, Krunoslav Uzarevic, Andreas Puskaric, Cristina Mottillo, Patrick Julien, Vjekoslav Strukil, Veijo Honkimaki, Robert E. Dinnebier
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The two-step mechanochemical synthesis of porphyrins

13 July, 2014 - 06:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00140G, PaperHannah Shy, Paula Mackin, Andrea S. Orvieto, Deepa Gharbharan, Geneva R. Peterson, Nick Bampos, Tamara D. Hamilton
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FD173: Nitrogen segregation in nanocarbons

11 July, 2014 - 05:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00111G, PaperChris Ewels, Dogan Erbahar, Philipp Wagner, Xavier Rocquefelte, Raul Arenal, Prof. Pascal Pochet, Mark Rayson, Mattia Scardamaglia, Carla Bittencourt, Patrick R Briddon
We explore the behaviour of nitrogen doping in carbon nanomaterials, notably graphene, nanotubes, and carbon thin films. This is initially via a brief review of the literature, followed by a...
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Density based visualization for molecular simulation

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00124E, PaperOpen Access Open AccessDmitri Rozmanov, Svetlana Baoukina, D. Peter Tieleman
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FD173: Do we Need Covalent Bonding of Si nanoparticles on Graphene Oxide for Li-ion Batteries?

9 July, 2014 - 05:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00089G, PaperYana Miroshnikov, Gal Grinbom, Gregory Gershinsky, Gilbert Daniel Nessim, David Zitoun
In this manuscript, we report our investigation of anode materials for Li-ion batteries based on silicon- graphene oxide composites. Previous reports in the literature on silicon-graphene oxide (GO) composites as...
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