PCCP Blog

Take a look at this week’s selection…

Translational dynamics of photoexcited atoms in 4He nanodroplets: the case of silver
David Mateo, Alberto Hernando, Manuel Barranco, Evgeniy Loginov, Marcel Drabbels and Martí Pi

Molecular electrostatics for probing lone pair–π interactions
Neetha Mohan, Cherumuttathu H. Suresh, Anmol Kumar and Shridhar R. Gadre

State-to-state resolved differential cross sections for rotationally inelastic scattering of ND3 with He
Ondřej Tkáč, Ashim Kumar Saha, Jolijn Onvlee, Chung-Hsin Yang, Gautam Sarma, Chandan Kumar Bishwakarma, Sebastiaan Y. T. van de Meerakker, Ad van der Avoird, David H. Parker and Andrew J. Orr-Ewing  

Research frontiers in the chemistry of Criegee intermediates and tropospheric ozonolysis
Craig A. Taatjes, Dudley E. Shallcross and Carl J. Percival

Take a look at this week’s selection…

Cost-effective CO2 capture based on in silico screening of zeolites and process optimization
M. M. Faruque Hasan, Eric L. First and Christodoulos A. Floudas

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions
Jan-Michael Y. Carrillo, Rajeev Kumar, Monojoy Goswami, Bobby G. Sumpter and W. Michael Brown  

Effective management of passive layers using composite cathodes in solid state magnesium batteries
Mosarrat Perween, Rajeev Gupta, Babulal Rebary, Vaibhav Kulshrestha and Divesh N. Srivastava

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
Kevin E. Riley and Pavel Hobza  

Toward the creation of stable, functionalized metal clusters
Yuichi Negishi, Wataru Kurashige, Yoshiki Niihori and Katsuyuki Nobusada  

Effective shell layer thickness of platinum for oxygen reduction reaction alloy catalysts
Naoto Todoroki, Yu Asakimori and Toshimasa Wadayama  

Effect of interactions with the chaperonin cavity on protein folding and misfolding
Anshul Sirur, Michael Knott and Robert B. Best

Take a look at this week’s selection by clicking on the links below…

First-principles identifications of superstructures of germanene on Ag(111) surface and h-BN substrate
Linyang Li and Mingwen Zhao  
DOI: 10.1039/C3CP52619D, Paper

Light-induced reactivation of O2-tolerant membrane-bound [Ni–Fe] hydrogenase from the hyperthermophilic bacterium Aquifex aeolicus under turnover conditions
Alexandre Ciaccafava, Cyrille Hamon, Pascale Infossi, Valérie Marchi, Marie-Thérèse Giudici-Orticoni and Elisabeth Lojou  
DOI: 10.1039/C3CP52596A, Communication

Rectification properties of conically shaped nanopores: consequences of miniaturization
J.-F. Pietschmann, M.-T. Wolfram, M. Burger, C. Trautmann, G. Nguyen, M. Pevarnik, V. Bayer and Z. Siwy  
DOI: 10.1039/C3CP53105H, Paper

Encapsulation of actives for sustained release
Markus Andersson Trojer, Lars Nordstierna, Matias Nordin, Magnus Nydén and Krister Holmberg  
DOI: 10.1039/C3CP52686K, Perspective

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
E. J. Baerends, O. V. Gritsenko and R. van Meer  
DOI: 10.1039/C3CP52547C, Perspective

Fast sensors for time-of-flight imaging applications
Claire Vallance, Mark Brouard, Alexandra Lauer, Craig S. Slater, Edward Halford, Benjamin Winter, Simon J. King, Jason W. L. Lee, Daniel E. Pooley, Iain Sedgwick, Renato Turchetta, Andrei Nomerotski, Jaya John John and Laura Hill  
DOI: 10.1039/C3CP53183J, Perspective

You can take a look at the excellent articles we have selected this week by clicking on the links below:

Waste to real energy: the first MFC powered mobile phone
Ioannis A. Ieropoulos, Pablo Ledezma, Andrew Stinchcombe, George Papaharalabos, Chris Melhuish and John Greenman  
DOI: 10.1039/C3CP52889H

Modulation of the stability of amyloidogenic precursors by anion binding strongly influences the rate of amyloid nucleation
David Ruzafa, Francisco Conejero-Lara and Bertrand Morel  
DOI: 10.1039/C3CP52313F

Electron transfer with azurin at Au–SAM junctions in contact with a protic ionic melt: impact of glassy dynamics
Dimitri E. Khoshtariya, Tina D. Dolidze, Tatyana Tretyakova, David H. Waldeck and Rudi van Eldik  
DOI: 10.1039/C3CP51896E

Stabilizing effect of electrostatic vs. aromatic interactions in diproline nucleated peptide β-hairpins
Kamlesh Madhusudan Makwana, Srinivasarao Raghothama and Radhakrishnan Mahalakshmi  
DOI: 10.1039/C3CP52770K

Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
A. Daniel Boese and Joachim Sauer  
DOI: 10.1039/C3CP52321G

Solution-processed small molecule:fullerene bulk-heterojunction solar cells: impedance spectroscopy deduced bulk and interfacial limits to fill-factors
Antonio Guerrero, Stephen Loser, Germà Garcia-Belmonte, Carson J. Bruns, Jeremy Smith, Hiroyuki Miyauchi, Samuel I. Stupp, Juan Bisquert and Tobin J. Marks  
DOI: 10.1039/C3CP52363B

You can take a look at the excellent articles we have selected this week by clicking on the links below:

Interaction of electrolyte molecules with carbon materials of well-defined porosity: characterization by solid-state NMR spectroscopy
Lars Borchardt, Martin Oschatz, Silvia Paasch, Stefan Kaskel and Eike Brunner  
DOI: 10.1039/C3CP52283K
  

CuOx–TiO₂ junction: what is the active component for photocatalytic H₂ production?
Zhonglei Wang, Yuanxu Liu, David James Martin, Wendong Wang, Junwang Tang and Weixin Huang  
DOI: 10.1039/C3CP52496E

You can take a look at the excellent articles we have selected this week by clicking on the links below:

Water and water-like liquids: relationships between structure, entropy and mobility
Divya Nayar and Charusita Chakravarty  
DOI: 10.1039/C3CP51114F

Self assembled materials: design strategies and drug delivery perspectives
Gunjan Verma and P. A. Hassan  
DOI: 10.1039/C3CP51207J

Resonance optical manipulation of nano-objects based on nonlinear optical response
Tetsuhiro Kudo and Hajime Ishihara  
DOI: 10.1039/C3CP51969D

You can take a look at the excellent articles we have selected this week by clicking on the links below:

¹⁴ N solid-state NMR: a sensitive probe of the local order in zeolites
Eddy Dib, Tzonka Mineva, Philippe Gaveau and Bruno Alonso
DOI: 10.1039/C3CP51845K

Manipulating spin hyper-polarization by means of adiabatic switching of a spin-locking RF-field

Alexey S. Kiryutin, Konstantin L. Ivanov, Alexandra V. Yurkovskaya, Hans-Martin Vieth and Nikita N. Lukzen
DOI: 10.1039/C3CP52061G

You can take a look at the excellent articles we have selected this week by clicking on the links below:

DNA photoreacts by nucleobase ring cleavage to form labile isocyanates
Laura Buschhaus, Josefin Rolf and Karl Kleinermanns   
DOI: 10.1039/C3CP51552D

Emerging applications of conjugated polymers in molecular imaging
Junwei Li, Jie Liu, Chen-Wei Wei, Bin Liu, Matthew O’Donnell and Xiaohu Gao   
DOI: 10.1039/C3CP51763B

Sensitized excited free-radical processes as read–write tools: impact on non-linear lithographic processes
Stefania Impellizzeri, Kevin G. Stamplecoskie and Juan. C. Scaiano  
DOI: 10.1039/C3CP51723C