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Faraday Discussions

Discussion summary and research papers, in physical chemistry, chemical physics and biophysical chemistry.
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James I Iacobini, Lingcong Meng, Maxim Joseph, Julie V Macpherson and mark e newton
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00044G, Paper
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.
Kirsten Schnorr, Arne Senftleben, Georg Schmid, Artem Rudenko, Moritz Kurka, Kristina Meyer, Lutz Foucar, Matthias Kübel, Matthias Kling, Yuhai Jiang, Stefan Düsterer, Rolf Treusch, Claus-Dieter Schröter, Joachim Ullrich, Thomas Pfeifer and Robert Moshammer
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00031E, Paper
The ionization and fragmentation dynamics of iodine molecules (I_2) is traced using very intense (~10^14 W/cm2) ultra-short ([similar]60 fs) light pulses with 87 eV photons of the Freeelectron LASer at...
Grigory Smolentsev, Alexander Alexandrovich Guda, Markus Janousch, Christophe Frieh, Gaudenz Jud, Flavio Zamponi, Murielle Chavarot-Kerlidou, Vincent Artero, Jeroen van Bokhoven and Maarten Nachtegaal
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00035H, Paper
In order to probe the structure of reaction intermediates of photochemical reactions a new setup for laser-initiated time-resolved X-ray absorption (XAS) measurements has been developed. With this approach the arrival...
Denitsa Baykusheva, Peter Kraus, Song Bin Zhang, Nina Rohringer and Hans Jakob Wörner
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00018H, Paper
The sensitivities of high-harmonic generation (HHG) and strong-field ionization (SFI) to coupled electronic and nuclear dynamics are studied, using the nitric oxide (NO) molecule as an example. A coherent superposition...
Katherine B Holt, Mailis M Lounasvuori, Martin Rosillo-Lopez, Christoph G. Salzmann and Daren J Caruana
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00034J, Paper
Graphene nanoflakes (GNF) of diameter ca. 30 nm and edge-terminated with carboxylic acid or amide functionalities were characterised electrochemically after drop-coating onto a boron-doped diamond (BDD) electrode. In the presence...
Jasper van Thor, Mark R Warren, Craig N. Lincoln, Matthieu Chollet, Henrik Till Lemke, David M. Fritz, Marius Schmidt, Jason J. Tenboer, Zhong Ren, Vukica Srajer, Keith Moffat and Tim Graber
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00011K, Paper
Femtosecond time resolved pump-probe protein X-ray crystallography requires highly accurate measurements of the photoinduced structure factor amplitude differences. In the case of femtosecond photolysis of single P63 crystals of the...
Nora Berrah, Li Fang, Timur Osipov, Zoltan Jurek, Brendan F Murphy and Robin Santra
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00015C, Paper
The understanding of physical and chemical changes at an atomic spatial scale and on the time scale of atomic motion is essential for a broad range of scientific fields. A...
Bernd Elsler, Dieter Schollmeyer and Siegfried R Waldvogel
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00049H, Paper
The first direct oxidative phenol-arene cross-coupling reactions of an iodine-containing guaiacol derivative and possible over-oxidation products of electron-rich phenols are described. Hereby, a “green” and targeted synthesis for dibenzofurans was...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00053F, Paper
A versatile, low-energy and solvent-free method to access nanoparticles (NPs) of four different transition metals, based on a bottom-up mechanochemical procedure involving milling of inorganic precursors, is presented. Lignin, a...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00027G, Paper
High mechanical forces applied to polymeric materials typically induce unselective chain scission. For the last decade, mechanoresponsive molecules, mechanophores, have been designed to harness the mechanical energy applied to polymers...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00029C, Paper
Hydrogen bonds (H-bonds) in biological macromolecules are important for molecular structure and functions. Since interactions via hydrogen bonds are weaker than covalent bonds, it can be expected that atomic movements...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00025K, Paper
We describe several schemes for time-resolved imaging of molecular motion using a free-electron laser (XFEL), in response to the many challenges and opportunities which XFEL radiation has created for accurate...
Jingping Hu, Sirikarn Wisetsuwannaphum and J S Foord
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00032C, Paper
L-glutamate is one of the most important neurotransmitters in the mammalian central nervous system, playing a vital role in many physiological processes and implicated in several neurological disorders, for which...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00041B, Paper
Modification of an electrode with an immobilised layer of nanodiamond is found to significantly enhance the recorded currents for reversible oxidation of ferrocene methanol (FcMeOH). Current enhancement is related to...
Jeremiah J Shepherd, Lingxi Zhou, William Arndt, Yan Zhang, W. Jim Zheng and Jijun Tang
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00152K, Paper
More and more evidence indicates that the 3D conformation of eukaryotic genome is a critical part of genome function. However, due to the lack of accurate and reliable 3D genome...
David Ryan Glowacki, Michael O'Connor, Gaetano Calabro, James Price, Philip Tew, Thomas Mitchell, Joseph Hyde, David Tew, David J Coughtrie and Simon McIntosh-Smith
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00008K, Paper
With advances in computational power, the rapidly growing role of computation-al/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00005F, Paper
Hybrid structure fitting methods combine data from cryo-electron microscopy and X-ray crystallography with molecular dynamics simulations for the determination of all-atom structures of large biomolecular complexes. Evaluating the quality-of-fit obtained...
Athanasios Anthopoulos, Gaia Pasqualetto, Ian Grimstead and Andrea  Brancale
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00139C, Paper
In this paper, we describe a hybrid meta-heuristics method of energy minimization and conformational sampling and its application into our haptic-driven molecular modelling simulator. The proposed method has been designed...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00006D, Paper
We employ vortex grinding to generate a [2.2]paracyclophane in the organic solid state. The vortex grinding is aided with the addition of a small amount of liquid phase to facilitate...
Ben Spencer, Matthew Cliffe, Darren Graham, Samantha Hardman, Elaine Seddon, Karen Louise Syres, Andrew Guy Thomas, Fausto Sirotti, Mathieu Silly, Javeed Akhtar, Paul O'Brien, Simon Fairclough, Jason Smith, Swapan Chattopadhyay and Wendy Flavell
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00019F, Paper
The charge dynamics at the surface of the transparent conducting oxide and photoanode material ZnO are investigated, in the presence and absence of light-harvesting colloidal quantum dots (QDs). The time-resolved...
Jonathan M C Rawlings, D A Williams, Serena Viti, C Cecchi-Pestellini and Walter Duley
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00155E, Paper
Complex Organic Molecules (COMs), such as propylene (CH3CHCH2) and the isomers of C2H4O2 are detected in cold molecular clouds (such as TMC-1) with high fractional abundances (Marcelino et al., 2007)....
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00012A, Paper
Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package...
Arian Allain, Isaure Chauvot de Beauchêne, Florent Langenfeld, Yann Guarracino, Elodie Laine and Luba Tchertanov
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00024B, Paper
Allostery is a universal phenomenon that couples the information induced by a local perturbation (effector) in a protein to spatially distant regulated sites. Such an event can be described in...
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00021H, Paper
Chemical reactivity of a set of reactants is determined by its potential (electronic) energy (hyper)surface. The high dimensionality of this surface renders it difficult to efficiently explore reactivity in a...
Elizabeth Jefferys, Mark Sansom and Philip Fowler
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C3FD00131H, Paper
The Ras family of small membrane-associated GTP-ases are important components in many different cell signalling cascades. They are thought to cluster on the cell membrane through association with cholesterol-rich nano-domains....

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