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RSC - Faraday Discuss. latest articles
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FD 168: The cycling of carbon into and out of dust

11 March, 2014 - 23:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00128H, PaperAnthony Jones, Nathalie Ysard, Melanie Koehler, Lapo Fanciullo, Marco Bocchio, Elisabetta Micelotta, Laurent Verstraete, Vincent Guillet
Observational evidence seems to indicate that the depletion of interstellar carbon into dust shows rather wide variations and that carbon undergoes rather rapid re- cycling in the interstellar medium (ISM)....
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Atomic Oxygen Diffusion Relevant to Water Formation in Amorphous Interstellar Ices

11 March, 2014 - 23:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00160A, PaperMyung Won Lee, Markus Meuwly
Molecular dynamics (MD) simulations together with accurate physics-based force fields are employed to determine the mobility of atomic oxygen in amorphous ice at low temperatures, characteristic for conditions in interstellar...
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FD 168: Polycyclic Aromatic Hydrocarbons - Catalysts for Molecular Hydrogen Formation.

11 March, 2014 - 23:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00151B, PaperAnders Skov, John Thrower, Liv Hornekaer
Polycyclic aromatic hydrocarbons have been shown to catalyse molecular hydrogen formation. The process occurs via atomic hydrogen addition reactions leading to the formation of super-hydrogenated PAH species, followed by molecular...
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FD 168: Electron Induced Chemistry A New Frontier in Astrochemistry

11 March, 2014 - 23:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00004H, PaperNigel J Mason, Binukumar Nair, Sohan Jheeta, Ewelina Szymanska
The commissioning of the ALMA array and the next generation of space telescopes heralds the dawn of a new age of Astronomy in which the role of chemistry in the...
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THz and Mid-IR Spectroscopy of Interstellar Ice Analogs: Methyl and Carboxylic Acid Groups

7 March, 2014 - 22:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00154G, PaperSergio Ioppolo, Brett A McGuire, Marco A Allodi, Geoffrey A Blake
A fundamental question in astrochemistry concerns the synthesis and survival of complex organic molecules (COMs) throughout the process of star and planet formation. While it is generally accepted that most...
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Infrared and Reflectron Time-of-Flight Mass Spectroscopic Study on the Synthesis of Glycolaldehyde in Methanol (CH3OH) and Methanol-Carbon Monoxide (CH3OH-CO) Ices Exposed to Ionization Radiation

5 March, 2014 - 22:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00121K, PaperSurajit Maity, Ralf I Kaiser, Brant M Jones
This is an Accepted Manuscript, which has been through the RSC Publishing peer review process and has been accepted for publication. Accepted manuscripts are published online shortly after acceptance. This version of the article will be replaced by the fully edited, formatted and proof read Advance Article as soon as this is available.
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FD 168: Complex molecule formation around mas- sive young stellar objects

5 March, 2014 - 22:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00146F, PaperKarin Oberg, Edith C Fayolle, John B Reiter, Claudia Cyganowski
Complex organic molecules in space are commonly associated with the hot inner regions of massive young stellar objects (MYSOs). In the past decade, complex organic molecules have also been identified...
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FD 170 Advances in Elucidating Mechanochemical Complexities via Implementation of a Simple Organic System

5 March, 2014 - 22:17
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00150D, PaperAdam A.L. Michalchuk, Ivan A Tumanov, Valeri A Drebushchak, Elena Boldyreva
Mechanochemistry is becoming increasingly popular amongst both the academic and industrial communities as an alternative method for inducing physical and chemical reactions. Despite its rapidly expanding application, little is understood...
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FD 168: The Formation of Ice Mantles on Interstellar Grains Revisited -the effect of exothermicity-

3 March, 2014 - 21:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00136A, PaperThanja Lamberts, Xander de Vries, Herma Cuppen
Modelling of grain surface chemistry generally deals with the simulation of rare events. Usually deterministic methods or statistical approaches such as the kinetic Monte Carlo technique are applied for these...
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FD168: Stability of carbonaceous dust analogues and glycine under UV irradiation and electron bombardment

3 March, 2014 - 21:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00132F, PaperBelen Mate, Isabel Tanarro, Miguel A Moreno, Miguel Jimenez-Redondo, Rafael Escribano, Victor J Herrero
The effect of UV photon (120-200 nm) and electron (2 keV) irradiation of analogues of interstellar carbonaceous dust and of glycine were investigated by means of IR spectroscopy. Films of...
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Visual Analysis for Space-Time Aggregation of Biomolecular Simulations

27 February, 2014 - 20:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00156C, PaperThomas Ertl, Michael Krone, Stefan Kesselheim, Katrin Scharnowski, Guido Reina, Christian Holm
Conducting a current through a nanopore allows for the analysis of molecules inside the pore because a current modulation caused by the electrostatic properties of the passing molecules can be...
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FD169: Visualising and controlling the flows in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and spa[space]

27 February, 2014 - 20:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00159H, PaperEvgen Pavlov, Makoto Taiji, Arturs Scukins, Anton Markesteijn, Sergey Karabasov, Dmitry[space] Nerukh
A novel framework for modelling biomolecular systems at multiple scales in space and time simultaneously is described. The atomistic molecular dynamics representation is smoothly connected with statistical continuum hydrodynamics description....
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FD169: Rapid Decomposition and Visualisation of Protein-Ligand Binding Free Energies by Residue and by Water

27 February, 2014 - 20:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00125C, PaperChristopher J Woods, Maturos Malaisree, Julien Michel, Ben Long, Simon McIntosh-Smith, Adrian John Mulholland
Recent advances in computational hardware, software and algorithms enable simulations of protein-ligand complexes to achieve timescales during which complete ligand binding and unbinding pathways can be observed. While observation of...
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FD169: Udock, the Interactive Docking Entertainment System[space]

27 February, 2014 - 20:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00147D, PaperGuillaume Levieux, Guillaume Tiger, Stephanie Mader, Jean-Francois Zagury, Stephane Natkin, Matthieu Montes
Protein-protein interactions play a crucial role in biological processes. Protein docking calculations' goal is to predict, given two proteins of known structures, the associate conformation of the corresponding complex. Here,...
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FD169: A real-time proximity querying algorithm for haptic-based molecular docking

27 February, 2014 - 20:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00123G, PaperGeorgios[space] Iakovou, Steven J Hayward, Stephen D Laycock
Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and...
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FD 170 Two-Step Mechanochemical Synthesis of Porphyrins

27 February, 2014 - 20:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00140G, PaperHannah Shy, Paula Mackin, Andrea S. Orvieto, Deepa Gharbharan, Geneva R. Peterson, Nick Bampos, Tamara D. Hamilton
Porphyrin synthesis under solvent-free conditions represents the "greening" of a traditional synthesis that normally requires large amounts of organic solvent, and has hindered industrial-scale synthesis of this useful class of...
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FD 168: Wavelength-resolved photodesorption and photochemistry of CO2 ice

23 February, 2014 - 19:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00129F, PaperJean-Hugues FILLION, Edith C Fayolle, Xavier Michaut, Mikhael Doronin, Laurent Philippe, Claire Romanzin, Norbert Champion, Karin Oberg, H V J Linnartz, Mathieu Bertin
Over the last four years we have illustrated the potential of a novel wavelength-dependent approach in determining molecular processes at work in the photodesorption of interstellar ice analogs. This method,...
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FD 168: Chemical complexity in the Horsehead Photo-Dissociation Region

19 February, 2014 - 18:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00114H, PaperViviana Guzman, Jerome Pety, Pierre Gratier, Javier Goicoechea, Maryvonne Gerin, Evelyne Roueff, Franck Le Petit, jacques Le Bourlot
The interstellar medium is known to be chemically complex. Organic molecules with up to 11 atoms have been detected in the interstellar medium, and are believed to be formed on...
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FD168: Efficient diffusive mechanisms of O atoms at very low temperatures on surfaces of astrophysical interest

19 February, 2014 - 18:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00002A, PaperEmanuele Congiu, Marco Minissale, Saoud Baouche, henda chaabouni, Audrey Moudens, Stephanie Cazaux, Giulio Manico, Valerio Pirronello, Francois Dulieu
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently,...
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Dual role of sulfur-containing amino acid in the synthesis of IV-VI semiconductor nanocrystals: mechanochemical approach

19 February, 2014 - 18:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00117B, PaperPeter Balaz, Matej Balaz, Maria Caplovicova, Anna Zorkovska, Lubomir Caplovic, Miroslav Psotka
PbS@cystine nanocrystals were synthesized mechanochemically, with lead acetate and L-cystine being used as the lead and sulfur precursors, respectively. The resulting nanocrystals are 22-34 nm in size, well-faceted and octahedral...
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