Archive for the ‘Hot Article’ Category

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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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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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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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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Potential new use for boron in carbon dioxide capture

It is a problem that everybody is familiar with; the increasing levels of carbon dioxide present in the atmosphere as a direct consequence of the industrial activity of humanity are contributing to climate change. New carbon capture technologies are therefore big business and big politics, with enormous quantities of time, money and rhetoric devoted to the subject the world over. There is an expectation that scientists will somehow save the human population from itself, preferably quickly, safely, cheaply and without the general populace having to radically alter their lifestyles.

Whilst I’m not necessarily saying they’ve found the answer, Sun and co-workers have certainly hit on an idea that merits further exploration with their study of solid boron as a new candidate for carbon dioxide capture. Their calculations predict that the amphoteric nature of certain boron allotropes means that they will spontaneously form strong Lewis acid-base interactions with multiple carbon dioxide molecules per individual boron structure.

I’m sure that there are plenty of researchers out there who could experimentally verify the predictions of this computational study (which the authors state was motivated by the desire for somebody to do just that) and develop their findings to the potential benefit of the entire planet.

The only question, surely, is who will get there first?

By Victoria Parkes

Are you up for the challenge? Read the full details of this PCCP article now:

A computational study of carbon dioxide adsorption on solid boron
Qiao Sun, Meng Wang, Zhen Li, Aijun Du and Debra J Searles
DOI: 10.1039/C4CP00044G

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If you enjoyed this, you may also be interested in our Faraday Discussion on Carbon Dioxide Utilisation which will take place in Sheffield in 2015 – find out more on the website.

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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: A unified model for surface electrocatalysis based on observations with enzymes

Dye chemistry with time-dependent density functional theory
Adèle D. Laurent, Carlo Adamo and Denis Jacquemin
DOI: 10.1039/C3CP55336A, Perspective

Synthesis and characterisation of an unsymmetrical, ether-linked, fluorinated bimesogen exhibiting a new polymorphism containing the NTB or ‘twist-bend’ phase
R. J. Mandle, E. J. Davis, S. A. Lobato, C.-C. A. Vol, S. J. Cowling and J. W. Goodby
DOI: 10.1039/C4CP00172A, Paper

Understanding the superior photocatalytic activity of noble metals modified titania under UV and visible light irradiation
Ali Bumajdad and Metwally Madkour
DOI: 10.1039/C3CP54411G, Perspective

Mechanistic insight into highly efficient gas permeation and separation in a shape-persistent ladder polymer membrane
Jianhai Zhou, Xiang Zhu, Jun Hu, Honglai Liu, Ying Hu and Jianwen Jiang
DOI: 10.1039/C3CP55498H, Paper

A unified model for surface electrocatalysis based on observations with enzymes
Suzannah V. Hexter, Thomas F. Esterle and Fraser A. Armstrong
DOI: 10.1039/C3CP55230F, Perspective

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This week’s HOT article

Take a look at this week’s HOT article, which is free to access for a limited time: Graphical abstract: Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study

Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study
Niall J. English, Mahfujur Rahman, Nitin Wadnerkar and J. M. D. MacElroy
DOI: 10.1039/C3CP54700K, Paper

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