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Journal cover: Faraday Discussions

Faraday Discussions

Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of chemistry
Impact Factor 4.606 Indexed in Medline and Web of Science
 
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Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00138F, Paper
From themed collection Reaction Rate Theory
The past decade has seen the development of a new class of rare event methods in which molecular configuration space is divided into a set of boundaries/interfaces, and then short...
 
Pablo Miguel Piaggi, Omar Valsson and Michele Parrinello
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00127K, Paper
From themed collection Reaction Rate Theory
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process...
 
Riccardo Spezia, Ana Martin-Somer, Veronica Macaluso, Zahra Homayoon, Subha Pratihar and William Hase
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00126B, Paper
From themed collection Reaction Rate Theory
In the present work we have investigated mechanisms of gas phase unimolecular dissociation of a relatively simple dipeptide, the di-proline anion, by means of chemical dynamics simulations, using the PM3...
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00143B, Paper
From themed collection Reaction Rate Theory
We investigate the performance of the recently developed kinetically-constrained ring polymer molecular dynamics (KC-RPMD) method for the description of model condensed-phase electron transfer (ET) reactions in which solvent and donor-acceptor...
 
Amy L. Miller, Michael Bowker, Andrés García-Trenco, Joseph Socci, Nia Richards, Graham Hutchings, Nicola Collis, James Earley, Simon Freakley, Robbie Burch, Mark Howard, Elad Gross, Andrzej Kotarba, Miron V. Landau, James Anderson, Bert Weckhuysen, Simon Kondrat, Evgeny Naranov, John Mark Douthwaite, Ram Tiruvalam, Sarwat Iqbal, Luke Parker, Parag Shah, Ewa Nowicka, Wataru Ueda, Alessandro Piovano, Philip Landon, Nico Fischer, Christian Reece, Bruce Gates, Michael Lamb, Eoin Jackman, Tomasz Jakubek, Avelino Corma, Michael Claeys, Henrik Svengren, Cynthia Friend, David Lennon, Joshua Makepeace, Hazel Hunter and Haresh Manyar
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C6FD90018F, Discussion
From themed collection Designing New Heterogeneous Catalysts
 
Charles Campbell, Michael Bowker, Michail Stamatakis, Graham Hutchings, Philip Davies, James Earley, Mark Howard, Bruce Garrett, Femi Oloye, Elad Gross, Andrzej Kotarba, Miron V. Landau, Itai Panas, James Anderson, Bert Weckhuysen, Wilke Dononelli, Sarwat Iqbal, Burcin Temel, Ewa Nowicka, Albert Bruix, Christian Reece, Jacob Moulijn, Bruce Gates, Richard Catlow, Natasa Novak Tusar, David Willock, Daniel Wotton, Francisco Ivars Barcelo, Richard Palmer, Robert Madix, Cynthia Friend, Avelino Corma, Hans-Joachim Freund, Gareth Whiting and Joachim Sauer
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C6FD90017H, Discussion
From themed collection Designing New Heterogeneous Catalysts
 
Charles Campbell, Rutger van Santen, Michail Stamatakis, Nicola Collis, Hans-Joachim Freund, Craig Plaisance, Joachim Sauer, Bruce Garrett, Elad Gross, Andrzej Kotarba, Bert Weckhuysen, Wataru Ueda, Christian Reece, Richard Catlow, Annette Trunschke, Ludovic Briquet, Viet Thang Ho, Itai Panas, David Willock, Cynthia Friend, Michael Bowker, Neil Robinson, Albert Bruix, Shelaka Gupta, Bruce Gates, Avelino Corma, Robert Madix, Dimitrios Manganas, Alberto Roldan, Alexander O'Malley and Jakub Staszak-Jirkovský
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C6FD90016J, Discussion
From themed collection Designing New Heterogeneous Catalysts
 
Parasuraman Selvam, Joachim Sauer, Bruce Garrett, Charles Campbell, Rutger van Santen, Philip Davies, Amy L. Miller, Michael Bowker, Graham Hutchings, Daniel Wotton, Hans-Joachim Freund, Mark Howard, Mark Feaviour, Robbie Burch, Anna Maria Raspolli Galletti, Elad Gross, Francisco Ivars Barcelo, Andrzej Kotarba, Simon Kondrat, Bert Weckhuysen, Biju Majumdar, Albert Bruix, Nico Fischer, Bruce Gates, Jacob Moulijn, Alberto Roldan, Natasa Novak Tusar, Tomasz Jakubek, David Willock, Michael Craven, Kalidhasan Sethu, Richard Catlow, Robert Madix, Haresh Manyar, Cynthia Friend, Avelino Corma, Peter Wells, Wataru Ueda, Annette Trunschke and Richard Palmer
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C6FD90015A, Discussion
From themed collection Designing New Heterogeneous Catalysts
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00136J, Paper
From themed collection Reaction Rate Theory
Transitions between states of a magnetic system can occur by jumps over an energy barrier or by quantum mechanical tunnelling through the energy barrier. The rate of such transitions is...
 
Spyros N. Pandis, Ksakousti Skyllakou, Kalliopi Florou, Evangelia Kostenidou, Christos Kaltsonoudis, Erion Hasa and Albert A. Presto
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C5FD00212E, Paper
From themed collection Chemistry in the Urban Atmosphere
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00140H, Paper
From themed collection Reaction Rate Theory
xMolecular machines use external energy to drive transport, to do mechanical, osmotic, or electical work on the environment, and to form structure. In this paper the fundamental difference between the...
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00118A, Paper
From themed collection Aggregation Induced Emission
Fluorophores with Aggregation-induced emission (AIE) characteristic are attractive and versatile tools for both chemical sensing and biological imaging. Herein, we designed and synthesized a fluorescent light-up system CTPE-Tau with enhanced...
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00124F, Paper
From themed collection Reaction Rate Theory
Mechanisms of rare transitions between long-lived stable states are often analyzed in terms of commitment probabilities, determined from swarms of short molecular dynamics trajectories. Here, we present a computer simulation...
 
Victor Kimberg, Alvaro Sanchez-Gonzalez, Laurent Mercadier, Clemens Weninger, Alberto Lutman, Daniel Ratner, Ryan N Coffee, Maximilian Bucher, Melanie Mucke, Marcus Agåker, Conny Såthe, Christoph Bostedt, Joseph Nordgren, Jan-Erik Rubensson and Nina Rohringer
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00103C, Paper
From themed collection Ultrafast Imaging of Photochemical Dynamics
With the invention of femtosecond x-ray free-electron lasers (XFELs), studies of light-induced chemical reaction dynamics and structural dynamics in the solid and liquid phase reach a new era, allowing for...
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00114A, Paper
From themed collection Reaction Rate Theory
An atomic scale model of the electrical double layer is used to calculate the mechanism and rate of electrochemical reduction of CO2 as well as H2 formation at a Pt(111)...
 
Martin Eckstein, Nicola Mayer, Chung-Hsin Yang, Giusppe Sansone, Marc Vrakking, Misha Ivanov and Oleg Kornilov
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00093B, Paper
From themed collection Ultrafast Imaging of Photochemical Dynamics
An autoionizing resonance in molecular N2 is excited by an ultrashort XUV pulse and probed by a subsequent weak IR pulse, which ionizes the contributing Rydberg states. Time- and angular-resolved...
 
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C6FD00090H, Paper
From themed collection Liquid Salts for Energy and Materials
 
Joshua G. Hinman, Andrew Stork, Jason A. Varnell, Andrew Gewirth and Catherine Murphy
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00145A, Paper
From themed collection Nanoparticles with Morphological and Functional Anisotropy
After a brief review of anisotropy on the nanoscale, experiments in which nanorod core-shell-shell particles are grown are presented. These “nanomatroyskas” consist of a gold nanorod core, a silica shell,...
 
Giacomo Di Gesù, Tony Lelievre, Dorian Le Peutrec and Boris Nectoux
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00120C, Paper
From themed collection Reaction Rate Theory
We are interested in the connection between a metastable continuous state space Markov process (satisfying e.g. the Langevin or overdamped Langevin equation) and a jump Markov process in a discrete...
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00123H, Paper
From themed collection Reaction Rate Theory
We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states...
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00122J, Paper
From themed collection Reaction Rate Theory
A general theory has been developed for proton-coupled electron transfer (PCET), which is vital to a wide range of chemical and biological processes. This theory describes PCET reactions in terms...
 
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C6FD00001K, Paper
From themed collection Liquid Salts for Energy and Materials
 
Faraday Discuss., 2016, Accepted Manuscript
DOI: 10.1039/C6FD00128A, Paper
From themed collection Single Entity Electrochemistry
The characterization of nanoparticles and the correlation of physical properties such as size and shape to their (electro)chemical properties is an emerging field, which may facilitate future optimization and tuning...
 
Graeme A. Snook, Katherine McGregor, Andrew J. Urban, Marshall R. Lanyon, R. Donelson and Mark I. Pownceby
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C5FD00235D, Paper
From themed collection Liquid Salts for Energy and Materials
 
Yasuhiko Ito, Tokujiro Nishikiori and Hiroyuki Tsujimura
Faraday Discuss., 2016, Advance Article
DOI: 10.1039/C5FD00237K, Paper
From themed collection Liquid Salts for Energy and Materials
 

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2 citations
DOI: 10.1039/C6FD00010J
Published: 03 Feb 2016

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