Royal Society of Chemistry

Review of old chemistry and new catalytic advances in the on-purpose synthesis of butadiene

Chem. Soc. Rev. - 17 November, 2014 - 13:54

Chem. Soc. Rev., 2014, 43,7917-7953
DOI: 10.1039/C4CS00105B, Review ArticleEkaterina V. Makshina, Michiel Dusselier, Wout Janssens, Jan Degreve, Pierre A. Jacobs, Bert F. Sels
This review covers old and recent catalytic achievements in the field of on-purpose synthesis of butadiene from a biomass-related feedstock, covering discussions on the various feedstock possibilities, thermodynamics, reaction conditions, reaction paths and catalyst development.
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Heterogeneous catalysis for sustainable biodiesel production via esterification and transesterification

Chem. Soc. Rev. - 17 November, 2014 - 13:54

Chem. Soc. Rev., 2014, 43,7887-7916
DOI: 10.1039/C4CS00189C, Review ArticleOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Adam F. Lee, James A. Bennett, Jinesh C. Manayil, Karen Wilson
Low temperature catalytic conversion of triglycerides and fatty acids sourced from renewable feedstocks represents a key enabling technology for the sustainable production of biodiesel through energy efficient, intensified processes.
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RiboVision suite for visualization and analysis of ribosomes

Faraday Disc. - 17 November, 2014 - 12:54
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

Faraday Disc. - 17 November, 2014 - 12:54
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

Faraday Disc. - 17 November, 2014 - 12:54
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

Faraday Disc. - 17 November, 2014 - 12:54
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

Faraday Disc. - 17 November, 2014 - 12:54
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

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00168K, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jonathan 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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FD 178: Ultrafast dynamics of nanoplasmonic stopped-light lasing

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00181H, PaperSebastian Wuestner, Tim Pickering, Joachim M Hamm, A Freddie Page, Andreas Pusch, Ortwin Hess
We study the spatio-temporal dynamics of coherent amplification and lasing in planar gain-enhanced nanoplasmonic structures and show that a singularity in the density of optical states leads to a stopped-light...
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FD 178: Ultimate limit of field confinement by surface plasmon polaritons

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00193A, PaperJacob Khurgin
We show that electric field confinement in surface plasmon polaritons propagating at the metal/dielectric interfaces enhances the loss due to Landau damping and which effectively limits the degree of confinement...
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FD 178: Relaxation dynamics of a quantum emitter resonantly coupled to a coherent state of localized surface plasmon

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, Accepted Manuscript
DOI: 10.1039/C4FD00165F, PaperKhachatur V Nerkararyan, Sergey Bozhevolnyi
We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance...
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Visual analysis for space-time aggregation of biomolecular simulations

Faraday Disc. - 17 November, 2014 - 12:54
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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Visualising intrinsic disorder and conformational variation in protein ensembles

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, 169,179-193
DOI: 10.1039/C3FD00138E, PaperJulian Heinrich, Michael Krone, Sean I. O'Donoghue, Daniel Weiskopf
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ExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulations

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, 169,119-142
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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Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, 169,45-62
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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Visualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and space

Faraday Disc. - 17 November, 2014 - 12:54
Faraday Discuss., 2014, 169,285-302
DOI: 10.1039/C3FD00159H, PaperEvgen Pavlov, Makoto Taiji, Arturs Scukins, Anton Markesteijn, Sergey Karabasov, Dmitry Nerukh
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The direct [small alpha]-C(sp3)-H functionalisation of N-aryl tetrahydroisoquinolines via an iron-catalysed aerobic nitro-Mannich reaction and continuous flow processing

Chem. Commun. - 16 November, 2014 - 20:17

Chem. Commun., 2014, Advance Article
DOI: 10.1039/C4CC07913B, CommunicationMartin Brzozowski, Jose A. Forni, G. Paul Savage, Anastasios Polyzos
An efficient nitro-Mannich type direct [small alpha]-C(sp3)-H functionalisation of N-aryl-1,2,3,4-tetrahydroisoquinolines catalysed by simple iron salts in combination with O2 as the terminal oxidant is described.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

Chem. Commun. - 16 November, 2014 - 20:17
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC06722C, Feature ArticleJens Antony, Rebecca Sure, Stefan Grimme
A recently published theoretical approach employing a nondynamic structure model using dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free energies of association (Chem. Eur. J., 2012, 18, 9955-9964) is...
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Reductive Electropolymerization of N-methyl-3-pyridylethynyl-porphyrins

Chem. Commun. - 16 November, 2014 - 20:17
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC08157A, CommunicationSung-Chou Huang, Ching-Yao Lin
Cyclic voltammograms, UV-visible and FT-IR spectra show that porphyrins with two N-methyl-3-pyridylethynyl substituents can undergo reductive electropolymerization onto Pt and ITO electrodes. The films are redox active and a mechanism...
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Indium(III) chloride catalyzed highly diastereoselective domino synthesis of indenodithiepines and indenodithiocines

Chem. Commun. - 16 November, 2014 - 20:17
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC07280D, CommunicationSengodagounder Muthusamy, Manickasamy Sivaguru, Dr.Suresh Eringathodi
An atom-economical diastereoselective synthesis of indenodithiepines and indenodithiocines has been developed via domino reaction of propargylic alcohols and dithioacetals in the presence of InCl3 as a catalyst. A range of...
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