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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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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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Advances in elucidating mechanochemical complexities via implementation of a simple organic system

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00150D, PaperAdam A. L. Michalchuk, Ivan A. Tumanov, Valeri A. Drebushchak, Elena V. Boldyreva
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The dual role of sulfur-containing amino acids in the synthesis of IV-VI semiconductor nanocrystals: a mechanochemical approach

9 July, 2014 - 05:17
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00117B, PaperPeter Balaz, Matej Balaz, Maria Caplovicova, Anna Zorkovska, Lubomir Caplovic, Miroslav Psotka
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FD173:Gel Electrophoresis using a Selective Radical for Separation of Single Walled Carbon Nanotubes

7 July, 2014 - 04:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00092G, PaperSara Mesgari Hagh, Ashok Kumar Sundramoorthy, Leslie S. Loo, Mary Chan-Park
We have applied agarose gel electrophoresis (AGE) to single walled carbon nanotubes (SWNTs) that have been pre-reacted with metallic-selective ionic radicals and then re-suspended with sodium cholate (SC) surfactant to...
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Liquid-assisted vortex grinding supports the single-step solid-state construction of a [2.2]paracyclophane

7 July, 2014 - 04:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00006D, PaperJelena Stojakovic, Brian S. Farris, Leonard R. MacGillivray
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Mechanically induced silyl ester cleavage under acidic conditions investigated by AFM-based single-molecule force spectroscopy in the force-ramp mode

7 July, 2014 - 04:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00119A, PaperSebastian W. Schmidt, Michael F. Pill, Alfred Kersch, Hauke Clausen-Schaumann, Martin K. Beyer
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The mechanically induced structural disorder in barium hexaferrite, BaFe12O19, and its impact on magnetism

7 July, 2014 - 04:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00137G, PaperV. Sepelak, M. Myndyk, R. Witte, J. Roder, D. Menzel, R. H. Schuster, H. Hahn, P. Heitjans, K.-D. Becker
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Enhancing covalent mechanochemistry in bulk polymers using electrospun ABA triblock copolymers

3 July, 2014 - 03:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00001C, PaperA. L. Black Ramirez, A. K. Schmitt, M. K. Mahanthappa, S. L. Craig
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A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

3 July, 2014 - 03:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00008K, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.David R. Glowacki, Michael O'Connor, Gaetano Calabro, James Price, Philip Tew, Thomas Mitchell, Joseph Hyde, David P. Tew, David J. Coughtrie, Simon McIntosh-Smith
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NRas slows the rate at which a model lipid bilayer phase separates

3 July, 2014 - 03:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C3FD00131H, PaperElizabeth Jefferys, Mark S. P. Sansom, Philip W. Fowler
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Electron induced chemistry: a new frontier in astrochemistry

3 July, 2014 - 03:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00004H, PaperNigel J. Mason, Binukumar Nair, Sohan Jheeta, Ewelina Szymanska
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FD 174: Highly efficient organic devices based on small-molecule organic semiconductors

1 July, 2014 - 03:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00094C, PaperKarl Leo, Vadim Lyssenko, Simone Hofmann
We discuss approaches to increase external efficiency for both organic light emitting diodes (OLED) and organic microcavity lasers. We discuss how external dielectric layers can be used to enhance outcoupling...
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