HOT PCCP articles this week

Check out this week’s HOT articles, which are free to access for a limited time:

Dissolution of NaCl nanocrystals: an ab initio molecular dynamics studyDissolution of NaCl nanocrystals: an ab initio molecular dynamics study
Nico Holmberg, Jian-Cheng Chen, Adam S. Foster and Kari Laasonen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00635F

Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition
Yuko Kida, Caleb A. Class, Anthony J. Concepcion, Michael T. Timko and William H. Green
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00711E

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Shigenori Tanaka, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama and Kaori Fukuzawa
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00316KElectron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

Heat and mass transfer through interfaces of nanosized bubbles/droplets: the influence of interface curvature
Øivind Wilhelmsen, Dick Bedeaux and Signe Kjelstrup
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00607K

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This week’s HOT PCCP articles

Please take a look at this week’s HOT articles. They are all free to access for a limited time!

2-Colour photolithographyBeyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
John T. Fourkas and John S. Petersen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP52957F

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
David Ferro-Costas, Ángel Martín Pendás, Leticia González and Ricardo A. Mosquera
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00431K

Nanostructured carbon-based cathode catalysts for nonaqueous lithium–oxygen batteries
Qing Li, Ruiguo Cao, Jaephil Cho and Gang Wu
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00225C

Designing and understanding permanent microporosity in liquids
Gavin Melaugh, Nicola Giri, Christine E. Davidson, Stuart L. James and Mario G. Del Pópolo
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00582A

Towards the elucidation of the high oxygen electroreduction activity of PtxY: surface science and electrochemical studies of Y/Pt(111)Towards the elucidation of the high oxygen electroreduction activity of PtxY: surface science and electrochemical studies of Y/Pt(111)
T. P. Johansson, E. T. Ulrikkeholm, P. Hernandez-Fernandez, M. Escudero-Escribano, P. Malacrida, I. E. L. Stephens and I. Chorkendorff
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00319E

The reaction mechanism of FeSb2 as anode for sodium-ion batteries
Loïc Baggetto, Hien-Yoong Hah, Charles E. Johnson, Craig A. Bridges, Jacqueline A. Johnson and Gabriel M. Veith
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00738G

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The free energy landscape: from folding to cellular function – PCCP themed collection, Issue 14

PCCP is delighted to present its latest themed issue collection which includes an excellent selection of articles on the free energy landscape: from folding to cellular function, guest edited by Ruth Nussinov and Peter Wolynes. Read their Editorial to find out more.

The free energy landscape: from folding to cellular function themed collection features a broad range of Papers and Communications and features the following Perspective articles:

The binding mechanisms of intrinsically disordered proteins
Jakob Dogan, Stefano Gianni and Per Jemth  

The free energy landscape in translational science: how can somatic mutations result in constitutive oncogenic activation?
Chung-Jung Tsai and Ruth Nussinov   
 
Protein conformation as a regulator of cell–matrix adhesion
Vesa P. Hytönen and Bernhard Wehrle-Haller

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This week’s HOT PCCP articles

Please take a look at this week’s HOT articles. They are all free to access for a limited time!

Radical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theoryRadical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory
Yuki Kurashige, Masaaki Saitow, Jakub Chalupský and Takeshi Yanai  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55225J

Benzeneacetylene: a structural investigation of the prototypical CHπ interaction
Nathan W. Ulrich, Nathan A. Seifert, Rachel E. Dorris, Rebecca A. Peebles, Brooks H. Pate and Sean A. Peebles  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00845F

Anisotropic lattice expansion of three-dimensional colloidal crystals and its impact on hypersonic phonon band gaps
Songtao Wu, Gaohua Zhu, Jin S. Zhang, Debasish Banerjee, Jay D. Bass, Chen Ling and Kazuhisa Yano
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00498A

Innovative statistical interpretation of Shewanella oneidensis microbial fuel cells data
Sofia Babanova, Orianna Bretschger, Jared Roy, Andrea Cheung, Kateryna Artyushkova and Plamen Atanassov
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00566J

Zeolite screening for the separation of gas mixtures containing SO2, CO2 and COZeolite screening for the separation of gas mixtures containing SO2, CO2 and CO
I. Matito-Martos, A. Martin-Calvo, J. J. Gutiérrez-Sevillano, M. Haranczyk, M. Doblare, J. B. Parra, C. O. Ania and S. Calero  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00109E

A new calibration concept for a reproducible quantitative detection based on SERS measurements in a microfluidic device demonstrated on the model analyte adenine
Evelyn Kämmer, Konstanze Olschewski, Thomas Bocklitz, Petra Rösch, Karina Weber, Dana Cialla and Jürgen Popp
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55312D

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This week’s HOT PCCP articles

Please take a look at this week’s HOT articles. These are all free to access for a limited time!

A Co(II)-Ru(II) dyad relevant to light-driven water oxidation catalysisA Co(II)-Ru(II) dyad relevant to light-driven water oxidation catalysis
Alejandro Montellano López, Mirco Natali, Erica Pizzolato, Claudio Chiorboli, Marcella Bonchio, Andrea Sartorel and Franco Scandola  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55369H

Kink Energy and Kink Dipole Moment on Vicinal Au(001) in Halide Electrolytes
M. Al-Shakran, G. Beltramo and M. Giesen  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00448E

Beyond the Volcano Limitations in Electrocatalysis – Oxygen Evolution Reaction
Niels Bendtsen Halck, Valery Petrykin, Petr Krtil and Jan Rossmeisl  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00571F

Evidence of Short-Range Electron Transfer of a Redox Enzyme on Graphene Oxide Electrodes
Marccus V. A. Martins, Andressa R. Pereira, Roberto A. S. Luz, Rodrigo M. Iost and Frank N. Crespilho  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00452C

Salt-Bridge Structure in Solution Revealed by 2D-IR SpectroscopySalt-Bridge Structure in Solution Revealed by 2D-IR Spectroscopy
Adriana Huerta-Viga, Sérgio R. Domingos, Saeed Amirjalayer and Sander Woutersen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00233D

Recent Developments in Solid-State NMR Spectroscopy
Sharon E. Ashbrook, Daniel M. Dawson and Valerie R. Seymour
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00578C

Optical three dimensional coherent spectroscopy
Steven T. Cundiff  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00176A

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Faraday Discussions Award Symposium – University College London, February 2014

Posted on behalf of Sarah Thirkell, Development Editor

Faraday Discussions Award winners

Faraday Discussions Award winners, from left to right, Dr Andrew Goodwin, Professor Bert Weckhuysen, Professor Shik Chi (Edman)Tsang, Aron Walsh, Professor Geoff Thornton, representing the Faraday Division President, Alisa Becker, RSC Programme Manager, Physical Sciences, Secretary to the Faraday Division

Written by Sarah Thirkell, Development Editor

PCCP Advisory Board member Professor Bert Weckhuysen was among the 2013 RSC Prize and Award winners honoured at a symposium held by the Faraday Division on 26 February 2014 at University College London (UCL).

The Faraday Division presented four RSC Prizes and Awards:

• Professor Bert Weckhuysen (Utrecht University) – the Bourke award

• Dr Andrew Goodwin (University of Oxford) – the Marlow award

• Professor Shik Chi (Edman) Tsang (University of Oxford) – the Surfaces and Interfaces award

• Dr Aron Walsh (University of Bath) – the Harrison-Meldola memorial prize

Professor Weckhuysen also serves as an Advisory Board member for Chemical Society Reviews, while Dr Aron Walsh is the current winner of the Journal of Materials Chemistry A Emerging Investigator award.

The four honourees gave excellent presentations about their research before being awarded a medal and certificate by Professor Geoff Thornton, on behalf of the President of the Faraday Division.

You may be interested in reading a selection of these award winners’ recent publications:

Structural investigation of a hydrogen bond order–disorder transition in a polar one-dimensional confined ice
Jaspar Adamson, Nicholas P. Funnell, Amber L. Thompson and Andrew L. Goodwin
Phys. Chem. Chem. Phys. 2014, 16, 2654-2659 DOI: 10.1039/C3CP53994F

Geometric switching of linear to area negative thermal expansion in uniaxial metal–organic frameworks
Ines E. Collings, Matthew G. Tucker, David A. Keen and Andrew L. Goodwin
CrystEngComm, 2014, Advance Article DOI: 10.1039/C3CE42165A

Recent advances in secondary ion mass spectrometry of solid acid catalysts: large zeolite crystals under bombardment
Jan P. Hofmann, Marcus Rohnke and Bert M. Weckhuysen
Phys. Chem. Chem. Phys. 2014, 16, 5465-5474 DOI: 10.1039/C3CP54337D

Transition metal-catalyzed oxidative double bond cleavage of simple and bio-derived alkenes and unsaturated fatty acids
Peter Spannring, Pieter C. A. Bruijnincx, Bert Weckhuysen and Bert Klein Gebbink
Catal. Sci. Technol. 2014, Accepted Manuscript, DOI: 10.1039/C3CY01095C

Hydrogenolysis of ethylene glycol to methanol over modified RANEY® catalysts
Cheng-Tar Wu, Jin Qu, Joseph Elliot, Kai Man Kerry Yu and Shik Chi Edman Tsang
Phys. Chem. Chem. Phys. 2013, 15, 9043-9050 DOI: 10.1039/C3CP51619A

Palladium on iron oxide nanoparticles: the morphological effect of the support in glycerol hydrogenolysis
Junwei Ge, Ziyan Zeng, Fenglin Liao, Weiran Zheng, Xinlin Hong and Shik Edman Tsang
Green Chem. 2013, 15, 2064-2069 DOI: 10.1039/C3GC40712H

Computational screening of structural and compositional factors for electrically conductive coordination polymers
Davide Tiana, Christopher H. Hendon, Aron Walsh and Thomas P. Vaid
Phys. Chem. Chem. Phys. 2014, Advanced Article DOI: 10.1039/C3CP00008K

Conductive metal–organic frameworks and networks: fact or fantasy?
Christopher H. Hendon, Davide Tiana and Aron Walsh
Phys. Chem. Chem. Phys., 2012, 14, 13120-13132 DOI: 10.1039/C2CP41099K

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This week’s HOT articles

Take a look at this week’s HOT articles, which are free to access for a limited time:

The concept, reality and utility of single-site heterogeneous catalysts (SSHCs)The concept, reality and utility of single-site heterogeneous catalysts (SSHCs)
John Meurig Thomas  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00513A

Hybrid inorganic–organic tandem solar cells for broad absorption of the solar spectrum
M. J. Speirs, B. G. H. M. Groeneveld, L. Protesescu, C. Piliego, M. V. Kovalenko and M. A. Loi  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00846D

Evaluation of nonspecific interactions between quantum dots and proteins
Qing-Ying Luo, Yi Lin, Jun Peng, Shu-Lin Liu, Zhi-Ling Zhang, Zhi-Quan Tian and Dai-Wen Pang  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00572D

The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides
Yanwen Zhang, Dilpuneet S. Aidhy, Tamas Varga, Sandra Moll, Philip D. Edmondson, Fereydoon Namavar, Ke Jin, Christopher N. Ostrouchov and William J. Weber  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00392F

Understanding the superior photocatalytic activity of noble metals modified titania under UV and visible light irradiationUnderstanding the superior photocatalytic activity of noble metals modified titania under UV and visible light irradiation
Ali Bumajdad and Metwally Madkour
Phys. Chem. Chem. Phys., 2014,16, 7146-7158
DOI: 10.1039/C3CP54411G

Unveiling mode-selected electron–phonon interactions in metal films by helium atom scattering
G. Benedek, M. Bernasconi, K.-P. Bohnen, D. Campi, E. V. Chulkov, P. M. Echenique, R. Heid, I. Yu. Sklyadneva and J. P. Toennies  
Phys. Chem. Chem. Phys., 2014,16, 7159-7172
DOI: 10.1039/C3CP54834A

Fullerene assemblies toward photo-energy conversions
Yanfei Shen and Takashi Nakanishi  
Phys. Chem. Chem. Phys., 2014,16, 7199-7204
DOI: 10.1039/C4CP00221K

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Astrochemistry – PCCP themed collection, Issue 8

Graphical abstract: Front coverPCCP is delighted to present an excellent collection of articles on the theme of astrochemistry, Guest Edited by Wendy A. Brown. Read her Editorial to find out more.

The outside front cover features Formation of hydroxyacetonitrile (HOCH2CN) and polyoxymethylene (POM)-derivatives in comets from formaldehyde (CH2O) and hydrogen cyanide (HCN) activated by water by Grégoire Danger, Albert Rimola, Ninette Abou Mrad, Fabrice Duvernay, Gaël Roussin, Patrice Theule and Thierry Chiavassa

The Astrochemistry themed collection features a broad range of Papers and Communications and features the following Perspective article:

Three milieux for interstellar chemistry: gas, dust, and ice
Eric Herbst
Phys. Chem. Chem. Phys., 2014, 16, 3344
DOI:10.1039/C3CP54065K

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This week’s HOT articles

Take a look at this week’s HOT articles, which are free to access for a limited time: Graphical abstract: Oxidation state of cross-over manganese species on the graphite electrode of lithium-ion cells

Oxidation state of cross-over manganese species on the graphite electrode of lithium-ion cells
Sanketh R. Gowda, Kevin G. Gallagher, Jason R. Croy, Martin Bettge, Michael M. Thackeray and Mahalingam Balasubramanian
DOI: 10.1039/C4CP00764F, Communication

Vortex-induced aggregation in superfluid helium droplets
Daniel Spence, Elspeth Latimer, Cheng Feng, Adrian Boatwright, Andrew M. Ellis and Shengfu Yang
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00525B, Communication

Electronic structure investigation of the evanescent AtO+ ion
André Severo Pereira Gomes, Florent Réal, Nicolas Galland, Celestino Angeli, Renzo Cimiraglia and Valérie Vallet
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55294B, Paper

Dynamics of metal uptake by charged soft biointerphases: impacts of depletion, internalisation, adsorption and excretion
Jérôme F. L. Duval and Elise Rotureau
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00210E, Paper

Separating the redox couple for highly efficient solid-state dye-sensitized solar cells
Juan Li, Wei Zhang, Lu Zhang and Zhong-Sheng Wang
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00628C, Paper Graphical abstract: Separating the redox couple for highly efficient solid-state dye-sensitized solar cells

An inelastic neutron scattering study of dietary phenolic acids
M. Paula M. Marques, Luís A. E. Batista de Carvalho, Rosendo Valero, Nelson F. L. Machado and Stewart F. Parker
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00338A, Paper

Analytical tools for single-molecule fluorescence imaging in cellulo
M. C. Leake
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00219A, Perspective

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This week’s HOT articles

Take a look at this week’s HOT articles, which are free to access for a limited time:

Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes
Shinsuke Ishihara, Jan Labuta, Wim Van Rossom, Daisuke Ishikawa, Kosuke Minami, Jonathan P. Hill and Katsuhiko Ariga Graphical abstract: Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes
DOI: 10.1039/C3CP55431G, Perspective

Manipulating the excitation transfer in Photosystem I using a Fabry–Perot metal resonator with optical subwavelength dimensions
Alexander Konrad, Anna-Lisa Trost, Sepideh Skandary, Martin Hussels, Alfred J. Meixner, Navasard V. Karapetyan and Marc Brecht
DOI: 10.1039/C3CP55195D, Paper

Static 1H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect
Daphna Shimon, Akiva Feintuch, Daniella Goldfarb and Shimon Vega
DOI: 10.1039/C3CP55504F, Paper

Low-temperature combustion chemistry of novel biofuels: resonance-stabilized QOOH in the oxidation of diethyl ketone
Adam M. Scheer, Oliver Welz, Judit Zádor, David L. Osborn and Craig A. Taatjes
DOI: 10.1039/C3CP55468F, Paper

Molecules in the mirror: how SERS backgrounds arise from the quantum method of images
Stephen M. Barnett, Nadine Harris and Jeremy J. Baumberg
DOI: 10.1039/C4CP00093E, Communication

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction
Jun Li and Hua Guo
DOI: 10.1039/C4CP00241E, Paper

Floating orbital molecular dynamics simulations
Eva Perlt, Marc Brüssel and Barbara Kirchner
DOI: 10.1039/C3CP54797C, Paper Graphical abstract: Central-transition double-quantum sideband NMR spectroscopy of half-integer quadrupolar nuclei: estimating internuclear distances and probing clusters within multi-spin networks

Central-transition double-quantum sideband NMR spectroscopy of half-integer quadrupolar nuclei: estimating internuclear distances and probing clusters within multi-spin networks
Andreas Brinkmann and Mattias Edén
DOI: 10.1039/C4CP00029C, Paper

Optical manipulation of single molecules in the living cell
Kamilla Norregaard, Liselotte Jauffred, Kirstine Berg-Sørensen and Lene Broeng Oddershede
DOI: 10.1039/C4CP00208C, Perspective

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