PCCP Blog

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
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

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

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.

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

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

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

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

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

Recent developments in the application of nanomaterials to understanding molecular level processes in cobalt catalysed Fischer–Tropsch synthesis
S. K. Beaumont
DOI: 10.1039/C3CP55030C, Perspective

Unexpected effects of the alteration of structure and stability of myoglobin and hemoglobin in ammonium-based ionic liquids
Indrani Jha, Pankaj Attri and Pannuru Venkatesu
DOI: 10.1039/C3CP54398F, Paper

Yet another criticality of water
Kazuhiro Himoto, Masakazu Matsumoto and Hideki Tanaka
DOI: 10.1039/C3CP54726D, Communication

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

Electrodeposition from supercritical fluids
P. N. Bartlett, D. A. Cook, M. W. George, A. L. Hector, J. Ke, W. Levason, G. Reid, D. C. Smith and W. Zhang
DOI: 10.1039/C3CP54955K, Perspective

Fatty acid droplet self-division driven by a chemical reaction
I. Derényi and I. Lagzi
DOI: 10.1039/C3CP54676D, Paper

Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic properties
Joaquín Calbo, Mariachiara Pastore, Edoardo Mosconi, Enrique Ortí and Filippo De Angelis
DOI: 10.1039/C3CP54970D, Paper

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
Chuan Shi, Heine A. Hansen, Adam C. Lausche and Jens K. Nørskov
DOI: 10.1039/C3CP54822H, Paper

The cyclic ground state structure of the HF trimer revealed by far infrared jet-cooled Fourier transform spectroscopy
P. Asselin, P. Soulard, B. Madebène, M. Goubet, T. R. Huet, R. Georges, O. Pirali and P. Roy
DOI: 10.1039/C3CP55047H, Paper

Melt-infiltration of spiro-OMeTAD and thermal instability of solid-state dye-sensitized solar cells
Colin D. Bailie, Eva L. Unger, Shaik M. Zakeeruddin, Michael Grätzel and Michael D. McGehee
DOI: 10.1039/C4CP00116H, Paper

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration
James A. Dawson, Hungru Chen and Isao Tanaka
DOI: 10.1039/C4CP00021H, Paper

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
DOI: 10.1039/C3CP54834A, Perspective

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

Current challenges in atomistic simulations of glasses for biomedical applications
Antonio Tilocca
DOI: 10.1039/C3CP54913E, Perspective

In situ X-ray powder diffraction studies of hydrogen storage and release in the Li–N–H system
Joshua W. Makepeace, Martin O. Jones, Samantha K. Callear, Peter P. Edwards and William I. F. David
DOI: 10.1039/C4CP00087K, Paper

Lipid charge regulation of non-specific biological ion channels
Vicente M. Aguilella, Carmina Verdiá-Báguena and Antonio Alcaraz
DOI: 10.1039/C3CP54690J, Perspective

Ultrafast polyene dynamics: the ring opening of 1,3-cyclohexadiene derivatives
Brenden C. Arruda and Roseanne J. Sension
DOI: 10.1039/C3CP54767A, Perspective

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

Exploring and rationalising effective n-doping of large area CVD-graphene by NH3
G. V. Bianco, M. Losurdo, M. M. Giangregorio, P. Capezzuto and G. Bruno
DOI: 10.1039/C3CP54451F, Paper

Electronic and magnetic structures of coronene-based graphitic nanoribbons
Acrísio Lins de Aguiar, Aldilene Saraiva-Souza, Zachary Bullard, Dayvison Weber Maia, Antônio Gomes Souza Filho, Eduardo Costa Girão and Vincent Meunier
DOI: 10.1039/C3CP54496F, Paper

Gd3+ spin labeling for distance measurements by pulse EPR spectroscopy
Daniella Goldfarb
DOI: 10.1039/C3CP53822B, Perspective

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

Principles of phosphorescent organic light emitting devices
Boris Minaev, Gleb Baryshnikov and Hans Agren
DOI: 10.1039/C3CP53806K, Perspective

Harvesting UV photons for solar energy conversion applications
Mateusz Wielopolski, Katharine E. Linton, Magdalena Marszałek, Murat Gulcur, Martin R. Bryce and Jacques E. Moser
DOI: 10.1039/C3CP54914C, Paper

Molecular mobility on graphene nanoribbons
M. Jafary-Zadeh, C. D. Reddy and Y.-W. Zhang
DOI: 10.1039/C3CP54095B, Paper

Water balance model for polymer electrolyte fuel cells with ultrathin catalyst layers
Karen Chan and Michael Eikerling
DOI: 10.1039/C3CP54849J, Paper

Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane
C. J. Cobos, L. Sölter, E. Tellbach and J. Troe
DOI: 10.1039/C3CP54274B, Paper

The influence of transition metal oxides on the kinetics of Li2O2 oxidation in Li–O2 batteries: high activity of chromium oxides
Koffi P. C. Yao, Yi-Chun Lu, Chibueze V. Amanchukwu, David G. Kwabi, Marcel Risch, Jigang Zhou, Alexis Grimaud, Paula T. Hammond, Fanny Bardé and Yang Shao-Horn
DOI: 10.1039/C3CP53330A, Paper

The benzoic acid–water complex: a potential atmospheric nucleation precursor studied using microwave spectroscopy and ab initio calculations
Elijah G. Schnitzler and Wolfgang Jäger
DOI: 10.1039/C3CP54486A, Paper

Comparative dynamics of the two channels of the reaction of D + MuH
F. J. Aoiz, J. Aldegunde, V. J. Herrero and V. Sáez-Rábanos
DOI: 10.1039/C3CP53908C,

Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution
Momir Mališ, Yohan Loquais, Eric Gloaguen, Christophe Jouvet, Valérie Brenner, Michel Mons, Ivan Ljubić and Nađa Došlić
DOI: 10.1039/C3CP53953A, Communication

Attosecond imaging
Marc J. J. Vrakking
DOI: 10.1039/C3CP53659A, Perspective

Optimizing nanoporous materials for gas storage
Cory M. Simon, Jihan Kim, Li-Chiang Lin, Richard L. Martin, Maciej Haranczyk and Berend Smit
DOI: 10.1039/C3CP55039G, Paper

Conformer-selective photoelectron spectroscopy of α-lactalbumin derived multianions in the gas phase
Matthias Vonderach, Marc-Oliver Winghart, Luke MacAleese, Fabien Chirot, Rodolphe Antoine, Philippe Dugourd, Patrick Weis, Oliver Hampe and Manfred M. Kappes
DOI: 10.1039/C3CP54596B, Paper

Contribution of hydrogen bonding to charge-transfer induced surface-enhanced Raman scattering of an intermolecular system comprising p-aminothiophenol and benzoic acid
Yue Wang, Wei Ji, Zhi Yu, Ran Li, Xu Wang, Wei Song, Weidong Ruan, Bing Zhao and Yukihiro Ozaki
DOI: 10.1039/C3CP54856B, Paper