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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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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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FD 176: Comparison of photoelectrochemical water oxidation activity of a synthetic photocatalyst system with Photosystem II

9 July, 2014 - 05:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00059E, PaperYi-Hsuan Lai, Masaru Kato, Dirk Mersch, Erwin Reisner
This discussion describes a direct comparison of photoelectrochemical (PEC) water oxidation activity between a photosystem II (PSII)-functionalised photoanode and a synthetic nanocomposite photoanode. The semi-biological photoanode is composed of PSII...
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FD 174: Development Of Blue Emitters For Light Emitting Electrochemical Cells

9 July, 2014 - 05:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00107A, PaperAdam F. Henwood, Sloane Evariste, Alexandra Slawin, Eli Zysman-Colman
Herein we report the synthesis and optoelectronic characterisation of three deep blue-emitting cationic iridium complexes, of the form [Ir(dFppy)2(N^N)]PF6, bearing biimidazole-type N^N ancillary ligands (dFppyH = 2-(2,4-difluorophenyl)pyridine). Complex 1 contains...
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Self-sustaining reactions as a tool to study mechanochemical activation

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00133D, PaperL. Takacs
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FD173: Chameleon-like Behaviour of Cyclo[n]paraphenylenes in Complexes with C70. On Their Impressive Electronic and Structural Adaptability as probed By Raman spectroscopy. Formerly: Cyclo[n]paraphenylenes: A Tasty Slice of Carbon Nanotubes with A Unique

9 July, 2014 - 05:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00103F, PaperMiriam Pena Alvarez, Paula Mayorga Burrezo, Takahiro Iwamoto, Lili Qiu, Miklos Kertesz, Mercedes Taravillo, Valentin Garcia Baonza, Juan T. Lopez Navarrete, Shigeru Yamago, Juan Casado
A series of four 1:1 host-guest supramolecular complexes of [n]CPPs and C70 have been analyzed by Raman spectroscopy in solid state and complemented with the analysis of their spectroscopic responses...
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Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00162H, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Peter J. Bygrave, David H. Case, Graeme M. Day
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Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00139C, PaperAthanasios Anthopoulos, Gaia Pasqualetto, Ian Grimstead, Andrea Brancale
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Visualising intrinsic disorder and conformational variation in protein ensembles

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00138E, PaperJulian Heinrich, Michael Krone, Sean I. O'Donoghue, Daniel Weiskopf
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