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Mechanisms for CO oxidation on Fe(III)-OH-Pt interface: a DFT study

6 August, 2014 - 12:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00144C, PaperGang Fu, Nanfeng Zheng, Guangxu Chen, Yun Zhao
The full catalytic cycle that involves the oxidation of two CO molecules is investigated here by using periodic density functional calculation. To simulate the nature of Fe(OH)x/Pt nanoparticles, three possible...
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FD 176:Effect of Double Blocking Layers at TiO2/Sb2S3 and Sb2S3/spiro-MeOTAD Interfaces on Photovoltaic Performance

6 August, 2014 - 12:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00126E, PaperNam-Gyu Park, Hyun-Woo Kang, Jin-Wook Lee
Effect of double blocking layers in the Sb2S3-sensitized all solid state solar cell are investigated. Thin layers of ZrO2 (blocking layer 1, BL1) and ZnS (blocking layer 2, BL2) are...
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FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications

6 August, 2014 - 12:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00117F, PaperRichard A Jones, Annie J Gnanam, Jonathan F Arambula, Jessica N Jones, Jagannath Swaminathan, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J DePue, Yakhya Dieye, Jamuna Vadivelu, Don J Chandler, Edward M Marcotte, Jonathan L Sessler, Lauren I R Ehrlich, Katherine A Brown
We are developing a new class of lanthanide-based self-assembling molecular nanoparticles as potential reporter molecules for imaging, and as multi-functional nanoprobes or nanosensors in diagnostic systems. These lanthanide "nano-drums" are...
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FD 176: Carbonization of Self-assembled Nanoporous Hemin with a Significantly Enhanced Activity for Oxygen Reduction Reaction

6 August, 2014 - 12:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00121D, PaperYan Xie, Chizhou Tang, Zhiqiang Hao, Yang Lv, Ruixia Yang, Xuming Wei, Wei-Qiao Deng, Anjie Wang, Baolian Yi, Yujiang Song
The scarcity and high cost of Pt-based electrocatalysts for oxygen reduction reaction (ORR) hinder the practical application of proton exchange membrane fuel cells (PEMFCs). It is critical to replace platinum...
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FD175: Aptamer-Conjugated Theranostic Hybrid Graphene Oxide with Highly Sensitive Biosensing and Combined Therapy Capability

6 August, 2014 - 12:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00074A, PaperBhanu Priya Viraka Nellore, Avijit Pramanik, Suhash Reddy Chavva, Sudarson Sekhar Sinha, Christen Robinson, Zhen Fan, Rajashekar Kanchanapally, Justin Grennell, Ivy Weaver, Ashton T. Hamme II, Paresh C Ray
Cancer is one of the life-threatening diseases which is rapidly becoming a global pandemic. Driven by the need, here we report for the first time aptamer conjugated theranostic magnetic hybrid...
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FD175:Design of FeBi nanoparticles for imaging applications

4 August, 2014 - 11:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00105B, PaperMarlene Branca, Frederic Pelletier, Diana Ciuculescu, Chun-Cheng Lin, Raphael Serra, Jean-Gabriel Mattei, Marie-Jose Casanove, Reasmey Tan, Marc Respaud, Catherine Amiens, Baptiste Cottin
A variety of imaging technologies are now routinely used in the medical field, their use being continuously enlarged through the development of contrast agents. Recently nanoparticles (NPs) proved efficient to...
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FD175: Functionalised Gold and Titania Nanoparticles and Surfaces For Use as Antimicrobial Coatings

31 July, 2014 - 10:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00113C, PaperSacha Noimark, Kristopher Page, Joseph C Bear, Carlos Sotelo-Vazquez, Raul Quesada Cabrera, Yao Lu, Elaine Allan, Jawwad A Darr, Ivan P Parkin
We report the preparation, characterisation and antimicrobial functional testing of various titanium dioxide and gold modified titanium dioxide nanoparticles embedded into a polysiloxane polymer by a swell dip-coating procedure. We...
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FD 176: Graphene-supported iron-based nanoparticles encapsulated in nitrogen-doped carbon as a synergistic catalyst for hydrogen evolution and oxygen reduction reactions

31 July, 2014 - 10:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00123K, PaperXinhe Bao, Jing Wang, Guoxiong Wang, Shu Miao, Jiayuan Li
Electrolyzers and fuel cells have been extensively investigated as a promising solution for renewable energy storage and conversion. Hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) are important electrocatalytic...
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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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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 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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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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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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