PCCP Blog

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