Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
July 15, 2014
ChemPhysChem 10/2014: Special issue on electrochemical energy conversion and storage
Issue 10 is a special issue on electrochemical energy conversion and storage. It has been guest edited by H. Baltruschat, K. Rajeshwar, and Y.-K. Sun and includes 27 invited contributions in this interesting field. In a Review, N. Dupré and colleagues study the interphase evolution at two promising electrode materials for Li-ion batteries. The Minireview by L. M. Peter and K. G. Upul Wijayantha summarizes the fundamental problems and new perspectives of photoelectrochemical water splitting at semiconductor electrodes. In the Articles section, W. Schmickler et al. combine DFT and molecular dynamics to study the electrochemical adsorption of OH on Pt in alkaline solutions while S. Komaba and co-workers report on a new enzyme-based anode for biofuel cells. Finally, in the Communications section, J. M. Feliu et al. describe the synthesis and electrocatalytic properties of Pt nanoparticles prepared in a water-in-oil microemulsion.
Recently Published Articles
- Improving the Alkaline Stability of Imidazolium Cations by Substitution
Huilong Dong, Fenglou Gu, Min Li, Bencai Lin, Zhihong Si, Prof. Tingjun Hou, Prof. Feng Yan, Dr. Shuit-Tong Lee and Youyong Li
Article first published online: 31 JUL 2014 | DOI: 10.1002/cphc.201402262
Substituents affect stability: DFT calculations are performed on C2- and N3-substituted 1-methylimidazolium cations. Together with experimental results, they reveal that the lowest unoccupied molecular orbital (LUMO) energies of imidazolium cations correlate with their stability in alkaline solution (see picture), and their alkaline stability could be improved by substitution.
- Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes
Paweł T. Panek and Dr. Christoph R. Jacob
Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402251
Good vibrations: Localized modes are introduced for the calculation of anharmonic vibrational spectra. The approach speeds up calculations significantly by allowing for a reduced representation of the potential energy surface, which opens the door to efficient anharmonic calculations for polypeptides and proteins.
- The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description
Sandro Jurinovich, Dr. Carles Curutchet and Prof. Dr. Benedetta Mennucci
Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402244
Teaching an old protein new tricks: A critical investigation into the role of both structural and electrostatic effects of the environment in determining the excitonic states of the Fenna–Matthews–Olson protein is carried out by using a polarizable quantum mechanics/molecular mechanics model (see figure).
- Towards the Realization of Ab Initio Dynamics at the Speed of Molecular Mechanics: Simulations with Interpolated Diabatic Hamiltonian
Jae Woo Park and Prof. Young Min Rhee
Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402226
Surface travel in less time: Simulating multiple excited-state trajectories of complex systems is challenging due to the computational costs. Interpolation, in combination with a conventional molecular mechanics approach, is presented as a method for overcoming this issue.
- Nanostructure Synthesis at the Solid–Water Interface: Spontaneous Assembly and Chemical Transformations of Tellurium Nanorods
Dr. T. P. Vinod, Dr. Natalya Froumin, Dr. Dimitry Mogiliansky, Dr. Leila Zeiri, Dr. Vladimir Ezersky and Prof. Raz Jelinek
Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402223
Bottoms up! A method for the bottom-up synthesis of nanorods, directly at the solid–water interface, is presented. Surface-induced growth of tellurium nanorods is carried out through electrostatic attraction between the precursor to the nanorods and the amine-functionalized surfaces. The tellurium nanorods can be further chemically converted in situ into functional binary and hybrid nanorods.