PCCP Blog

Experimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffraction
F. F. Porcher, M. Souhassou and C. E. P. Lecomte  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55397C

CH–π hydrogen bonds in biological macromolecules
Motohiro Nishio, Yoji Umezawa, Jacques Fantini, Manfred S. Weiss and Pinak Chakrabarti
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00099D

Alkaline O₂ reduction on oxide-derived Au: high activity and 4e⁻ selectivity without (100) facets
Xiaoquan Min, Yihong Chen and Matthew W. Kanan  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01337A

Density functional tight binding: values of semi-empirical methods in an ab initio era
Qiang Cui and Marcus Elstner  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00908H

Operating mechanisms of electrolytes in magnesium ion batteries: chemical equilibrium, magnesium deposition, and electrolyte oxidation
Dong Young Kim, Younhee Lim, Basab Roy, Young-Gyoon Ryu and Seok-Soo Lee  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01259C

Diastereomeric preference of a triply axial chiral binaphthyl based molecule: a concentration dependent study by chiroptical spectroscopies
Zahra Dezhahang, Mohammad Reza Poopari, Florencio Eloy Hernández, Carlos Diaz and Yunjie Xu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01704H

Halogen bonding of electrophilic bromocarbons with pseudohalide anions
Sergiy V. Rosokha, Charlotte L. Stern, Alan Swartz and Rory Stewart  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00976B

Please take a look at the following HOT PCCP articles, which are all free to access for a limited time!

Dielectric spectra of ionic liquids and their conversion to solvation dynamics: a detailed computational analysis of polarizable systems
Michael Schmollngruber, Christian Schröder and Othmar Steinhauser  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01236D

Competition between excited state proton and OH⁻ transport via a short water wire: solvent effects open the gate
Gül Bekçioğlu, Christoph Allolio, Maria Ekimova, Erik T. J. Nibbering and Daniel Sebastiani  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00970C

The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide
Liam James Bennett and Glenn Jones  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00928B

Exploring few-layer graphene and graphene oxide as fillers to enhance the oxygen-atom corrosion resistance of composites
Min Yi, Zhigang Shen, Xiaohu Zhao, Lei Liu, Shuaishuai Liang and Xiaojing Zhang  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00114A

Charge carrier mobility in organic molecular materials probed by electromagnetic waves
Shu Seki, Akinori Saeki, Tsuneaki Sakurai and Daisuke Sakamaki  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00473F

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study
Javier Navarro-Ruiz, Mariona Sodupe, Piero Ugliengo and Albert Rimola  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00819G

New studies on molecular chirality in the gas phase: enantiomer differentiation and determination of enantiomeric excess
David Patterson and Melanie Schnell  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00417E

Crystal plane-dependent gas-sensing properties of zinc oxide nanostructures: experimental and theoretical studies
Yusuf V. Kaneti, Zhengjie Zhang, Jeffrey Yue, Quadir M. D. Zakaria, Chuyang Chen, Xuchuan Jiang and Aibing Yu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01279H

Modeling the impedance response of mixed-conducting thin film electrodes
Chi Chen, Dengjie Chen, William C. Chueh and Francesco Ciucci  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01285B

The H + HeH⁺ → He + H₂⁺ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants
Dario De Fazio  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00502C

Direct measurements of the total rate constant of the reaction NCN + H and implications for the product branching ratio and the enthalpy of formation of NCN
Nancy Faßheber, Johannes Dammeier and Gernot Friedrichs  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01107D

Gold has been revered by humanity for millennia as a decorative expression of status and a way to measure monetary wealth. It can be found pure, it doesn’t tarnish with use, and is easily worked. So far so good, and gold is still valued for those exact properties today. However, from a chemical perspective it was long considered inert, and other rarer, more expensively extracted metals became the darlings of catalysis. More recently, in a similar manner to the development of noble gas chemistry, there has been a surge of discovery and development in the uses of gold as a catalytic material.

Rodriguez and Koper provide a fascinating review of the surprising catalytic properties that have been discovered over the last few decades, with a focus on electrocatalysis. They gather up various findings from all over the world, consolidate them and tease out the recurrent themes. It seems that gold catalysts are not easily poisoned, which can only be a good thing, but can be very choosy about the types of reactions they will catalyse, with different surfaces even having different catalytic preferences. All this suggests an electrocatalyst with the potential to be highly tuneable. If that pricks your curiosity then I strongly suggest that you read this perspective article, which surely forms a useful basis for future investigations.

Electrocatalysis on gold
Paramaconi Rodriguez and Marc T. M. Koper
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00394B

Here are this week’s HOT PCCP articles, these are free to access for a limited time:

Excited states of protonated DNA/RNA bases
Matias Berdakin, Géraldine Féraud, Claude Dedonder-Lardeux, Christophe Jouvet and Gustavo A. Pino
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00742E

On the faradaic selectivity and the role of surface inhomogeneity during the chlorine evolution reaction on ternary Ti–Ru–Ir mixed metal oxide electrocatalysts
Aleksandar R. Zeradjanin, Nadine Menzel, Wolfgang Schuhmann and Peter Strasser  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00896K

Complex refractive indices in the near-ultraviolet spectral region of biogenic secondary organic aerosol aged with ammonia
J. M. Flores, R. A. Washenfelder, G. Adler, H. J. Lee, L. Segev, J. Laskin, A. Laskin, S. A. Nizkorodov, S. S. Brown and Y. Rudich  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01009D

Covalently linked perylenetetracarboxylic diimide dimers and trimers with rigid “J-type” aggregation structure
Heyuan Liu, Li Shen, Zhaozhen Cao and Xiyou Li  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01002G

Chirped-pulse millimeter-wave spectroscopy for dynamics and kinetics studies of pyrolysis reactions
Kirill Prozument, G. Barratt Park, Rachel G. Shaver, AnGayle K. Vasiliou, James M. Oldham, Donald E. David, John S. Muenter, John F. Stanton, Arthur G. Suits, G. Barney Ellison and Robert W. Field
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55352C

The first tyrosyl radical intermediate formed in the S₂–S₃ transition of photosystem II
Marius Retegan, Nicholas Cox, Wolfgang Lubitz, Frank Neese and Dimitrios A. Pantazis
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00696H

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters
Jonas Elm, Patrick Norman, Merete Bilde and Kurt V. Mikkelsen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01206B

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 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/C4CP00316K

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

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

2-Colour photolithography
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 Pt_xY: 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

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 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 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

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 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 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

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)
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 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

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

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

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