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Two-dimensional sum-frequency generation (2D SFG) spectroscopy: Summary of principles and its application to amyloid fiber monolayers

24 October, 2014 - 07:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00173G, PaperAyanjeet Ghosh, Jia-Jung Ho, Arnaldo Luis Serrano, David Ryan Skoff, Tianqi Zhang, Martin Zanni
By adding a mid-infrared pulse shaper to a sum-frequency generation (SFG) spectrometer, we have built a 2D SFG spectrometer capable of measuring spectra analogous to 2D IR spectra but with...
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Lasing of Tamm states in highly efficient organic devices based on small-molecule organic semiconductors

24 October, 2014 - 07:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00094C, PaperR. Bruckner, V. G. Lyssenko, S. Hofmann, K. Leo
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Spinning of carbon nanotube fibres using the floating catalyst high temperature route: purity issues and the critical role of sulphur

24 October, 2014 - 07:54
Faraday Discuss., 2014, Advance Article
DOI: 10.1039/C4FD00066H, PaperT. S. Gspann, F. R. Smail, A. H. Windle
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Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,343-357
DOI: 10.1039/C4FD00012A, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.John A. Baker, Jonathan. D. Hirst
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Allosteric pathway identification through network analysis: from molecular dynamics simulations to interactive 2D and 3D graphs

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,303-321
DOI: 10.1039/C4FD00024B, PaperAriane Allain, Isaure Chauvot de Beauchene, Florent Langenfeld, Yann Guarracino, Elodie Laine, Luba Tchertanov
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Studying chemical reactivity in a virtual environment

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,89-118
DOI: 10.1039/C4FD00021H, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Moritz P. Haag, Markus Reiher
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RiboVision suite for visualization and analysis of ribosomes

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,195-207
DOI: 10.1039/C3FD00126A, PaperChad R. Bernier, Anton S. Petrov, Chris C. Waterbury, James Jett, Fengbo Li, Larry E. Freil, Xiao Xiong, Lan Wang, Blacki L. R. Migliozzi, Eli Hershkovits, Yuzhen Xue, Chiaolong Hsiao, Jessica C. Bowman, Stephen C. Harvey, Martha A. Grover, Zachary J. Wartell, Loren Dean Williams
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Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,477-499
DOI: 10.1039/C3FD00125C, PaperChristopher J. Woods, Maturos Malaisree, Julien Michel, Ben Long, Simon McIntosh-Smith, Adrian J. Mulholland
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Udock, the interactive docking entertainment system

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,425-441
DOI: 10.1039/C3FD00147D, PaperGuillaume Levieux, Guillaume Tiger, Stephanie Mader, Jean-Francois Zagury, Stephane Natkin, Matthieu Montes
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A real-time proximity querying algorithm for haptic-based molecular docking

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,359-377
DOI: 10.1039/C3FD00123G, PaperGeorgios Iakovou, Steven Hayward, Stephen Laycock
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FD 177:Time resolved in situ X-ray diffraction study of crystallisation processes of large pore nanoporous aluminophosphate materials

24 October, 2014 - 07:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00179F, PaperGopinathan Sankar, Kerry Simmance, Wouter van Beek
Time resolved high-resolution X-ray powder diffraction was utilized to obtain detailed changes in the crystal structure parameters during the hydrothermal crystallization process of nanoporous aluminophosphate AlPO-5 (AFI) structure. This in...
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Electronic Excitations in Molecular Solids: Bridging Theory and Experiment

24 October, 2014 - 07:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00168K, PaperJonathan Skelton, Estelina Lora da Silva, Rachel Crespo-Otero, Lauren E Hatcher, Paul Raithby, Steve Parker, Aron Walsh
As the spatial and temporal resolution accessible to experiment and theory converge, computational chemistry is an increasingly powerful tool for modelling and interpreting spectroscopic data. However, the study of molecular...
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Computing power revolution and new algorithms: GP-GPUs, clouds and more: general discussion

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,379-401
DOI: 10.1039/C4FD90021A, Discussion
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Applications and serious games: from docking to protein folding: general discussion

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,501-519
DOI: 10.1039/C4FD90022G, Discussion
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Advanced visualization and visual analytics: general discussion

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,245-264
DOI: 10.1039/C4FD90020K, Discussion
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Molecular simulations and visualization: introduction and overview

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,9-22
DOI: 10.1039/C4FD90024C, PaperJonathan D. Hirst, David R. Glowacki, Marc Baaden
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Virtual and augmented reality immersive molecular simulations: general discussion

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,143-166
DOI: 10.1039/C4FD90019G, Discussion
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3D molecular models of whole HIV-1 virions generated with cellPACK

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,23-44
DOI: 10.1039/C4FD00017J, PaperGraham T. Johnson, David S. Goodsell, Ludovic Autin, Stefano Forli, Michel F. Sanner, Arthur J. Olson
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Impressions by a dinosaur - summary of Faraday discussion 169: molecular simulations and visualization

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,521-527
DOI: 10.1039/C4FD00130C, PaperFrederick P. Brooks, Jr
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Visual analysis for space-time aggregation of biomolecular simulations

24 October, 2014 - 07:54
Faraday Discuss., 2014, 169,167-178
DOI: 10.1039/C3FD00156C, PaperThomas Ertl, Michael Krone, Stefan Kesselheim, Katrin Scharnowski, Guido Reina, Christian Holm
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