RSC - Phys. Chem. Chem. Phys. latest articles

Investigating site-specific interactions and probing their role in modifying the acid-strength in framework architectures

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51182K, Paper

Matthew Potter, Danni Sun, Enrica Gianotti, Maela Manzoli, Robert Raja
The ability to adroitly tailor acid-strength using specifically-engineered bimetallic nanoporous materials has been investigated with a view to exploiting their potential in solid-acid catalysed transformations. Further, it has been demonstrated...
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V5+ Degradation of Sulfonated Radel Membranes for Vanadium Redox Flow Batteries

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP52035H, Paper

Dongyang Chen, Michael Hickner
Insight into the degradation mechanisms of aromatic proton conducting membrane separators for vanadium redox flow batteries (VRFBs) is urgently needed for the development of long lifetime VRFBs. Other than in-cell...
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Assisted Deprotonation of Formic Acid on Cu(111) and Self Assembly of 1D Chains

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51533H, Paper

Ashleigh E. Baber, Kumudu Mudiyanselage, Sanjaya D Senanayake, Alba Vidal Sandrea, Kyle Luck, Charles Sykes, Ping Liu, Jose Rodriguez, Dario Stacchiola
Formic acid (HCOOH) deprotonates on the open surfaces of Cu(110) and Cu(100) when exposed at 300 K. However, this does not occur on the close-packed surface of clean Cu(111). In...
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Uniform Dispersion of 1:1 PtRu Nanoparticles in Ordered Mesoporous Carbon for Improved Methanol Oxidation

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP00153A, Paper

Fujun Li, Kwong-Yu Chan, Hoi Yung, Chunzhen Yang, Siu-Wa Ting
PtRu nanoparticles dispersed in CMK3 mesoporous carbons have been prepared via a CPDM (carbonization over poly-furfuryl alcohol-protected dispersed mixed metals) method. The as-synthesized CMK3 supported PtRu nanoparticles are characterized using...
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A DFT study of Adsorption of Perylene on Clean and Altered Anatase (101) TiO2

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51295A, Paper

Suvi Ikalainen, Kari Laasonen
The adsorption of perylene equipped with a carboxylic acid anchor on a titanium dioxide anatase (101) surface was studied through density functional theory calculations. The binding of dye molecules, of...
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Charge and Energy Transfer in a Bithiophene Perylenediimide Based Donor-Acceptor-Donor System for Use in Organic Photovoltaics

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51402A, Paper

Jan Wenzel, Andreas Dreuw, Irene Burghardt
The elementary charge and excitation energy transfer steps in a novel symmetric donor-acceptor-donor triad first described in [Roland et al., Phys. Chem. Chem. Phys., 2012, 14, 273], consisting of a...
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Surface defect sites Facilitate Fibrillation: Insight from Adsorption of Gold-binding peptide on Au(111)

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP50972A, Communication

Saide Z Nergiz, Joseph Slocik, Rajesh Naik, Srikanth Singamaneni
We report new evidence on the surface defect dependent fibrillation of cysteine-free gold-binding peptide (identified from a phage-display peptide library) upon adsorption onto Au (111) surface revealed by atomic force...
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Nano-dimensionally CeO2 nanorods for high Ni loading catalysts: H2 production by Autothermal Steam Reforming of Methanol reaction

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP52032C, Paper

Raul Perez-Hernandez, Gilberto Mondragon-Galicia, Adriana Allende, Javier Palacios
CeO2 nanorods were synthesized by hydrothermal method and used as support for preparing a series of Ni/CeO2 nanorods catalysts. The surface area of the catalysts diminishes as the Ni percent...
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Effect of Persistence Length on Binding of DNA to Polyions and Overcharging of their Intermolecular Complexes in Aqueous and in 1-Methyl-3-Octyl Imidazolium Chloride Ionic Liquid Solutions

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51246K, Paper

Himadri B. Bohidar, Kamla Rawat, Jyotsana Pathak
Effect of persistence length on the intermolecular binding of DNA with three proteins was investigated.
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Multinuclear (67Zn, 119Sn and 65Cu) NMR spectroscopy, an ideal technique to probe the cationic ordering in Cu2ZnSnS4 photovoltaic materials

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51320C, Communication

Leo Choubrac, Michael Paris, Alain Lafond, Catherine Guillot-Deudon, Xavier Rocquefelte, Stephane Jobic
For the very first time, 67Zn, 119Sn and 65Cu NMR investigations have been carried out on Cu2ZnSnS4 derivatives (CZTS) for photovoltaic applications. NMR spectroscopy is shown to be sensitive enough...
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Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-State Molecular Dynamics Simulations

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51617B, Paper

Akira Nakayama, Yu Harabuchi, Shohei Yamazaki, Tetsuya Taketsugu
A comprehensive picture of the ultrafast nonradiative decay mechanisms of three cytosine tautomers (amino-keto, imino-keto, and amino-enol forms) is revealed by high-level ab initio potential energy calculations using the multistate...
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A Correlated Ab Initio Quantum Chemical Study of the Interaction of the Na+, Mg2+, Ca2+, Zn2+ Ions with the Tautomers of Cytosine in Presence of Polar Solvent

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51574E, Paper

Ivan Vladimirovich Rostov, Rika Kobayashi
The interaction of the metal ions Na+, Mg2+, Ca2+ and Zn2+ with cytosine has been investigated with inclusion of solvent effects. Computations have been performed at the density functional and...
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Periodic Decay in the Photoisomerisation of p-Aminoazobenzene

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51316E, Paper

Jose A. Gamez, Oliver Weingart, Axel Koslowski, Walter Thiel
Semiempirical OM2/MRCI surface-hopping simulations have been performed to study the E [rightward arrow] Z and Z[rightward arrow] E isomerisations of p-aminoazobenzene upon photoexcitation to the S₁ state (n[small pi]*). The overall mechanism is...
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Irreversible Thermochromism in Copper Chloride Imidazolium Nanoparticle Networks

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP50430A, Paper

Martin Kronstein, Konstantin Kriechbaum, Johanna Akbarzadeh, Herwig Peterlik, Marie-Alexandra Neouze
In this work Imidazolium Nanoparticle Networks (INN) with chloride counter-ions were used to complex copper dichloride. This complexation reaction leads to the formation of a green material. The properties of...
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Plasmonic staining of DNA molecules with photo-induced Ag nanoparticles monitored using dark-field microscopy

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP51494C, Communication

Yuko S. Yamamoto, Ken Hirano, Tomomi Ishido, Takao Yasui, Norio Murase, Yoshinobu Baba, Tamitake Itoh
Deposition of Ag nanoparticles on DNA molecules monitored using dark-field microscopy under white light irradiation.
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Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50249J, Paper

Minna Patanen, Christophe Nicolas, Xiao-Jing Liu, Oksana Travnikova, Catalin Miron
The exchange interaction energy ratios of satellite states between various ionization sites in small Xe clusters are shown to reflect the ratios of the coordination numbers of corner/edge/face/bulk atoms.
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Hierarchical CuO nanoflowers: water-required synthesis and their application in a nonenzymatic glucose biosensor

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50922B, Paper

Shaodong Sun, Xiaozhe Zhang, Yuexia Sun, Shengchun Yang, Xiaoping Song, Zhimao Yang
We demonstrate an interesting water-required growth of CuO nanoflowers. When evaluated for their nonenzymatic glucose sensor properties, these CuO nanoflowers manifest excellent sensitivity and selectivity.
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Characterization of charge transport properties of a 3D electrode for dye-sensitized solar cells

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50214G, Paper

Chang-Yeol Cho, Hye-Na Kim, Jun Hyuk Moon
Electron transport and recombination in three-dimensionally-ordered structure electrodes were investigated using intensity-modulated photocurrent and photovoltage spectroscopy.
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Mg composition dependent band offset of Zn1-xMgxO/ZnO heterojunctions

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51156A, Communication

Honghai Zhang, Xinhua Pan, Bin Lu, Jingyun Huang, Ping Ding, Wei Chen, Haiping He, Janguo Lu, Shanshan Chen, Zhizhen Ye
The valence band offsets ([capital Delta]EV) of Zn1-xMgxO/ZnO heterojunctions grown by plasma-assisted molecular beam epitaxy were measured by photoelectron spectroscopy. From the directly obtained [capital Delta]EV values, the related conduction band offsets...
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Nucleation and growth mechanisms of nano magnesium hydride from the hydrogen sorption kinetics

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51735G, Paper

Lennard Mooij, Bernard Dam
We use a combination of Hydrogenography and Johnson-Mehl-Avrami-Kolmogorov (JMAK) analyses to identify (1) the driving force dependence of the nucleation and growth mechanism of MgH₂ in thin film multilayers of...
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Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP51293B, Paper

Francisco J. Martin-Martinez, Stijn Fias, Gregory Van Lier, Frank De Proft, Paul Geerlings
Tuning the band gap of graphene nanoribbons by chemical edge functionalisation is a promising approach towards future electronic devices based on graphene. The band gap is closely related to the...
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Analytical theory and stability analysis of an elongated nanoscale object under external torque

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50701G, Paper

Arijit Ghosh, Pranay Mandal, Suman Karmakar, Ambarish Ghosh
Motion and stability analysis of an isolated cylindrical object under an external torque showing different frequency dependent dynamical states.
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Organic n-type materials for charge transport and charge storage applications

Phys. Chem. Chem. Phys., 2013, 15,9007-9024
DOI: 10.1039/C3CP51379C, Perspective

Monika Stolar, Thomas Baumgartner
This perspective highlights the latest developments in designing conjugated n-type materials for organic electronics and batteries.
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Insights into protein misfolding and amyloidogenesis

Phys. Chem. Chem. Phys., 2013, 15,8867-8867
DOI: 10.1039/C3CP90062B, Editorial

Ayyalusamy Ramamoorthy
Investigation of protein misfolding to suppress the formation of toxic oligomeric intermediates.
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High performance thylakoid bio-solar cell using laccase enzymatic biocathodes

Phys. Chem. Chem. Phys., 2013, 15,9062-9065
DOI: 10.1039/C3CP51813B, Communication

Michelle Rasmussen, Alexander Shrier, Shelley D. Minteer
Two-compartment (left) and compartment-less (right) bio-solar cells, incorporating a thylakoid bioanode and laccase biocathode, have been constructed for electrochemical solar energy conversion.
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An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics

Phys. Chem. Chem. Phys., 2013, 15,9392-9396
DOI: 10.1039/C3CP50204J, Paper

Denis Flaig, Christian Ochsenfeld
An extrapolation scheme between consecutive Born-Oppenheimer molecular dynamics steps is presented for accelerating the rate-determining step in calculating response properties.
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Ultra-slow dynamics in low density amorphous ice revealed by deuteron NMR: indication of a glass transition

Phys. Chem. Chem. Phys., 2013, 15,9308-9314
DOI: 10.1039/C3CP50818H, Paper

Florian Low, Katrin Amann-Winkel, Thomas Loerting, Franz Fujara, Burkhard Geil
The postulated glass-liquid transition of low density amorphous ice (LDA) is investigated with deuteron NMR stimulated echo experiments.
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Raman spectral characteristics of 4-aminobenzenethiol adsorbed on ZnO nanorod arrays

Phys. Chem. Chem. Phys., 2013, 15,9288-9294
DOI: 10.1039/C3CP51204E, Paper

Kwan Kim, Kyung Lock Kim, Kuan Soo Shin
We examined the Raman spectrum of 4-aminobenzenethiol adsorbed on ZnO nanorods that would only enable the chemical enhancement mechanism.
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Insights into the polymorphism of glycine: membrane crystallization in an electric field

Phys. Chem. Chem. Phys., 2013, 15,9271-9280
DOI: 10.1039/C3CP50664A, Paper

Gianluca Di Profio, Mika T. Reijonen, Rocco Caliandro, Antonietta Guagliardi, Efrem Curcio, Enrico Drioli
Membrane crystallization tests of glycine in an electric field suggest that open chain dimers can operate as building units for both [gamma] and [small alpha] polymorphs.
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Complex organic molecules are released during thermal reduction of graphite oxides

Phys. Chem. Chem. Phys., 2013, 15,9257-9264
DOI: 10.1039/C3CP51189H, Paper

Zdenek Sofer, Petr Simek, Martin Pumera
A wide variety of complex organic molecules are released from graphite oxide during the exfoliation process, i.e. alkanes, substituted PAHs and heterocyclic molecules.
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Determination of the mass-transport properties of vanadium ions through the porous electrodes of vanadium redox flow batteries

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP51944A, Paper

Qian Xu, T.S. Zhao
The proposed correlation equation for the effective diffusivity of vanadium ions through the porous electrode includes the effects of both the porous electrode structure and flow dispersion, in which the effect of flow dispersion becomes more significant with an increase in flow rates.
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Cd-free CIGS solar cells with buffer layer based on the In2S3 derivatives

Phys. Chem. Chem. Phys., 2013, 15,9239-9244
DOI: 10.1039/C3CP50324K, Paper

Kihwan Kim, Liudmila Larina, Jae Ho Yun, Kyung Hoon Yoon, HyukSang Kwon, Byung Tae Ahn
Our research on chemical bath deposited In₂S₃ buffer layer for Cd-free CIGS solar cell reveals that the optoelectronic properties of the TCO/buffer interface require such close control as the properties of the buffer/CIGS interface.
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Temperature dependence of CO2 and N2 core-electron excitation spectra at high pressure

Phys. Chem. Chem. Phys., 2013, 15,9231-9238
DOI: 10.1039/C3CP50512J, Paper

J. Inkinen, A. Sakko, K. O. Ruotsalainen, T. Pylkkanen, J. Niskanen, S. Galambosi, M. Hakala, G. Monaco, S. Huotari, K. Hamalainen
Inelastic X-ray scattering spectroscopy is used for studies of high-temperature and high-pressure gases, supported by density functional theory calculations.
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High performance enzyme fuel cells using a genetically expressed FAD-dependent glucose dehydrogenase [small alpha]-subunit of Burkholderia cepacia immobilized in a carbon nanotube electrode for low glucose conditions

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP51864G, Communication

Deby Fapyane, Soo-Jin Lee, Seo-Hee Kang, Du-Hyun Lim, Kwon-Koo Cho, Tae-hyun Nam, Jae-Pyoung Ahn, Jou-Hyeon Ahn, Seon-Won Kim, In Seop Chang
FAD-dependent glucose dehydrogenase (FAD-GDH) of Burkholderia cepacia was successfully expressed in Escherichia coli and subsequently purified in order to use it as an anode catalyst for enzyme fuel cells.
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Stereochemical effects on the aggregation and biological properties of the fibril-forming peptide [KIGAKI]3 in membranes

Phys. Chem. Chem. Phys., 2013, 15,8962-8971
DOI: 10.1039/C3CP50896J, Paper

Parvesh Wadhwani, Johannes Reichert, Erik Strandberg, Jochen Burck, Julia Misiewicz, Sergii Afonin, Nico Heidenreich, Susanne Fanghanel, Pavel K. Mykhailiuk, Igor V. Komarov, Anne S. Ulrich
Conformational equilibria of [KIGAKI]₃.
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Diamond nanoparticles as a new platform for the sequestration of waste carbon

Phys. Chem. Chem. Phys., 2013, 15,9156-9162
DOI: 10.1039/C3CP51333E, Paper

Lin Lai, Amanda S. Barnard
Porous aggregates of nanodiamonds are an ideal material for capturing and storing hydrocarbons and CO₂, provided the right thermodynamic conditions are used to facilitate adsorption.
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Self-assembled G-quadruplex nanostructures: AFM and voltammetric characterization

Phys. Chem. Chem. Phys., 2013, 15,9117-9124
DOI: 10.1039/C3CP50866H, Paper

Ana-Maria Chiorcea-Paquim, Paulina Viegas Santos, Ramon Eritja, Ana Maria Oliveira-Brett
G-quadruplex nanostructure formation and stabilisation on carbon electrodes: long d(G)₁₀ forms G-nanowires, short d(TG₉) forms G-based super-structures, while d(TG₈T) forms no nanostructures.
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Screening metal-organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Phys. Chem. Chem. Phys., 2013, 15,9093-9106
DOI: 10.1039/C3CP50774B, Paper

Marie V. Parkes, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, Jeffery A. Greathouse
Simulation of noble gas and nitrogen adsorption on sixteen MOFs reveals a correlation between low-pressure adsorption and MOF free volume.
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Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP51019K, Paper

Jinxia Liang, Chun Zhu, Zexing Cao
The electronic excitation from HOMO-1 of the dye moiety to the conduction band bottom of TiO₂ accounts for the direct electron injection mechanism.
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Predictions of particle size and lattice diffusion pathway requirements for sodium-ion anodes using [small eta]-Cu6Sn5 thin films as a model system

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP51657A, Paper

Loic Baggetto, Jean-Claude Jumas, Joanna Gorka, Craig A. Bridges, Gabriel M. Veith
Cu₆Sn₅ thin films have excellent properties for Li but lower storage capacity for Na attributed to the steric hindrance of the larger cation. An optimal crystallite size of 10 nm is proposed based on predictions.
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Stepping stones in the electron transport from cells to electrodes in Geobacter sulfurreducens biofilms

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50411E, Perspective

Pablo Sebastian Bonanni, Diego Massazza, Juan Pablo Busalmen
None of the proposed mechanisms of exocellular electron transport in Geobacter sulfurreducens biofilms can explain the actual evidence. A modelled structure of the pilA filament allows us to propose an alternative mechanism.
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Conformational disorder in energy transfer: beyond Forster theory

Phys. Chem. Chem. Phys., 2013, 15,9245-9256
DOI: 10.1039/C3CP50857A, Paper

Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E. Roitberg, Sergei Tretiak
Conformational disorder in conjugated polymeric materials leads to multiple competing energy transfer pathways beyond simple Foster theory framework.
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Electrochemical co-deposition of conductive polymer-silica hybrid thin films

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50457C, Paper

Moran Raveh, Liang Liu, Daniel Mandler
The formation of conductive polymer-silica hybrid films was accomplished by electrodeposition via alternating the potential between cathodic and anodic parts.
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On the radical scavenging activity of isoflavones: thermodynamics of O-H bond cleavage

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP00095H, Paper

Jozef Lengyel, Jan Rimarcik, Adam Vaganek, Erik Klein
For isoflavones, the effect of structure on preferred mechanism of radical scavenging action for various reaction centers and environments was investigated.
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Synthesis and acid catalysis of zeolite-templated microporous carbons with SO3H groups

Phys. Chem. Chem. Phys., 2013, 15,9343-9350
DOI: 10.1039/C3CP43853H, Paper

Kiichi Fukuhara, Kiyotaka Nakajima, Masaaki Kitano, Shigenobu Hayashi, Michikazu Hara
Microporous carbon catalysts with large surface areas were synthesized by sulfonation of zeolite-templated carbon. The resulting catalysts exhibited high performance for the hydrolysis of cellobiose and Beckmann rearrangement.
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Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP44498H, Paper

Anne Hemeryck, Alessandro Motta, Jolanta Swiatowska, Catarina Pereira-Nabais, Philippe Marcus, Dominique Costa
Epoxy-amines are used as structural adhesives deposited on Ti.
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In situ study of the catalytic mechanism for the oxygen reduction reaction on a polypyrrole modified carbon supported cobalt hydroxide cathode in direct borohydride fuel cells

Phys. Chem. Chem. Phys., 2013, 15,9070-9074
DOI: 10.1039/C3CP50706H, Communication

Haiying Qin, Juan Wang, Jiabin Liu, Yan He, Zhoupeng Li, Shuai Yan, Aiguo Li, Xiaohan Yu
The oxygen reduction reaction mechanism for the Co(OH)₂-PPy-BP catalyst in direct borohydride fuel cells is investigated by in situ XRD and XANES measurements.
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Mechanism of NO2 storage in ceria studied using combined in situ Raman/FT-IR spectroscopy

Phys. Chem. Chem. Phys., 2013, 15,9066-9069
DOI: 10.1039/C3CP51441B, Communication

Anastasia Filtschew, Dominic Stranz, Christian Hess
In situ Raman spectroscopy combined with quantitative FT-IR gas phase analysis was used to elucidate the mechanism of NO₂ storage in ceria.
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The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50368B, Paper

Stefania Cagnina, Patricia Rotureau, Guillaume Fayet, Carlo Adamo
Decomposition of ammonium nitrate was investigated at CBS-QB3 and DFT levels and identified reaction channels give the experimentally observed products.
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Study on electrochemiluminescence spectra of ZnO flakes

Phys. Chem. Chem. Phys., 2013, 15,9058-9061
DOI: 10.1039/C3CP51240A, Communication

Lei Wang, Qiaoli Yue, Haibo Li, Shuling Xu, Jifeng Liu
Electrochemiluminescence spectra of ZnO flakes were used to study the effect of the preparation procedure on the surface band gap.
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Giant magnetoresistance in non-magnetic phosphoric acid doped polyaniline silicon nanocomposites with higher magnetic field sensing sensitivity

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50698C, Paper

Hongbo Gu, Jiang Guo, Huige Wei, Yudong Huang, Cunyu Zhao, Ying Li, Qingliu Wu, Neel Haldolaarachchige, David P. Young, Suying Wei, Zhanhu Guo
GMR has been reported in phosphoric acid doped polyaniline silicon nanocomposites.
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Hydrogenolysis of ethylene glycol to methanol over modified RANEY[registered sign] catalysts

Phys. Chem. Chem. Phys., 2013, 15,9043-9050
DOI: 10.1039/C3CP51619A, Communication

Cheng-Tar Wu, Jin Qu, Joseph Elliott, Kai Man Kerry Yu, Shik Chi Edman Tsang
There is tremendous growing interest in utilizing biomass molecules for energy provision due to their carbon neutrality.
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Simple and efficient synthesis of cyclic carbonates using quaternized glycine as a green catalyst

Phys. Chem. Chem. Phys., 2013, 15,9029-9033
DOI: 10.1039/C3CP51158H, Communication

Jose Tharun, George Mathai, Roshith Roshan, Amal Cherian Kathalikkattil, Kim Bomi, Dae-Won Park
Microwave-assisted synthesis of quaternized amino acid QGLY, an efficient catalyst for the solventless conversion of CO₂ to cyclic carbonates.
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First principles study on the hydrophilic and conductive graphene doped with Al atoms

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP00128H, Paper

Q. G. Jiang, Z. M. Ao, Q. Jiang
The effect of the Al dopant on the dissociative adsorption of a H₂O molecule on graphene is investigated using first principles calculations.
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Tandem cathode for proton exchange membrane fuel cells

Phys. Chem. Chem. Phys., 2013, 15,9326-9334
DOI: 10.1039/C3CP51479J, Paper

Samira Siahrostami, Marten E. Bjorketun, Peter Strasser, Jeff Greeley, Jan Rossmeisl
A tandem cathode for proton exchange membrane fuel cells (PEMFCs), a novel cathode design that could potentially overcome the obstacles associated with conventional PEMFC cathodes.
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Fullerene C70 characterization by 13C NMR and the importance of the solvent and dynamics in spectral simulations

Phys. Chem. Chem. Phys., 2013, 15,9223-9230
DOI: 10.1039/C3CP50657F, Paper

Jakub Kaminsky, Milos Budesinsky, Stefan Taubert, Petr Bour, Michal Straka
Importance of various effects on calculated ¹³C chemical shifts in C₇₀.
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Ultrafast spectroscopy of linear carbon chains: the case of dinaphthylpolyynes

Phys. Chem. Chem. Phys., 2013, 15,9384-9391
DOI: 10.1039/C3CP50508A, Paper

D. Fazzi, F. Scotognella, A. Milani, D. Brida, C. Manzoni, E. Cinquanta, M. Devetta, L. Ravagnan, P. Milani, F. Cataldo, L. Luer, R. Wannemacher, J. Cabanillas-Gonzalez, M. Negro, S. Stagira, C. Vozzi
The dynamics of excited states in [small alpha],[small omega]-dinaphthylpolyyne, a class of linear sp-carbon chains, has been investigated by ultrafast transient absorption spectroscopy and DFT//TDDFT calculations.
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NMR self-diffusion study of a phosphonium bis(mandelato)borate ionic liquid

Phys. Chem. Chem. Phys., 2013, 15,9281-9287
DOI: 10.1039/C3CP51132D, Paper

Andrei Filippov, Faiz Ullah Shah, Mamoun Taher, Sergei Glavatskih, Oleg N. Antzutkin
In the range 20-50 [degree]C two phases coexist where the cations are contained in the phase with slower diffusion coefficients while anions are in the phase with faster diffusion coefficients.
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C72: gaudiene, a hollow and aromatic all-carbon molecule

Phys. Chem. Chem. Phys., 2013, 15,9025-9028
DOI: 10.1039/C3CP51042E, Communication

Dage Sundholm
A novel allotropic form of carbon is proposed. The cavernous C₇₂ molecule with formally 72 [small pi] electrons is aromatic.
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Intramolecular hydrogen-bonding activation in cysteines: a new effective radical scavenger

Phys. Chem. Chem. Phys., 2013, 15,9407-9413
DOI: 10.1039/C3CP50743B, Paper

Luisa Haya, Inaki Osante, Ana M. Mainar, Carlos Cativiela, Jose S. Urieta
(R)-N-Acetyl-2-methylcysteine methyl ester (NAMCME), a new effective radical scavenger due to the existence of two cooperative and intramolecular C₇ and C₅ member rings.
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Speciation of adsorbed CO2 on metal oxides by a new 2-dimensional approach: 2D infrared inversion spectroscopy (2D IRIS)

Phys. Chem. Chem. Phys., 2013, 15,9335-9342
DOI: 10.1039/C3CP51146D, Paper

Pawel Stelmachowski, Sergey Sirotin, Philippe Bazin, Francoise Mauge, Arnaud Travert
The inversion of spectroscopic IR adsorption isotherms allows for recovering the spectral profiles and surface affinities of simultaneously adsorbed distinct species.
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Bistable memory devices with lower threshold voltage by extending the molecular alkyl-chain length

Phys. Chem. Chem. Phys., 2013, 15,9212-9218
DOI: 10.1039/C3CP51290H, Paper

Wusheng Ren, Yongxiang Zhu, Jianfeng Ge, Xufeng Xu, Ru Sun, Najun Li, Hua Li, Qingfeng Xu, Junwei Zheng, Jianmei Lu
The switch threshold voltage of Azo-based memory devices significantly decreased as the end-capping alkyl chain extending.
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Analysis of the molecular interactions governing the polymorphism of benzamide - a guide to syntheses?

Phys. Chem. Chem. Phys., 2013, 15,9219-9222
DOI: 10.1039/C3CP44279A, Paper

Philipp Ectors, Dirk Zahn
Different polymorphs of benzamide are favored by different types of molecular packing as (001) double-layers, thus providing a guide to design targeted nucleation routes.
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The conversion of protonated cytosine-SO3- to uracil-SO3-: Insights into the novel induced hydrolytic deamination through bisulfite catalysis

Phys. Chem. Chem. Phys., 2013, 15,9034-9042
DOI: 10.1039/C3CP51275D, Communication

Lingxia Jin, Wenliang Wang, Daodao Hu, Jian Lu
The calculated pseudo-first-order rate constants for HSO₃^--induced reactions (paths B-D) are in close proximity to the previous experimental data.
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Insight into the mechanism of carbon steel corrosion under aerobic and anaerobic conditions

Phys. Chem. Chem. Phys., 2013, 15,9197-9204
DOI: 10.1039/C3CP50853F, Paper

Y. El Mendili, A. Abdelouas, J.-F. Bardeau
The mechanism of carbon steel corrosion under aerobic and anaerobic conditions has been investigated and the protective role of the corrosion product layers formed after different incubation times was discussed.
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C60 fullerene aggregation in aqueous solution

Phys. Chem. Chem. Phys., 2013, 15,9351-9360
DOI: 10.1039/C3CP50187F, Paper

Yuriy I. Prylutskyy, Anatoly S. Buchelnikov, Dmitry P. Voronin, Viktor V. Kostjukov, Uwe Ritter, John A. Parkinson, Maxim P. Evstigneev
Quantitation of C₆₀ fullerene aggregation in aqueous solution in terms of the aggregation constant has been accomplished.
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Reversibility in protein folding: effect of [small beta]-cyclodextrin on bovine serum albumin unfolded by sodium dodecyl sulphate

Phys. Chem. Chem. Phys., 2013, 15,9375-9383
DOI: 10.1039/C3CP50207D, Paper

Uttam Anand, Saptarshi Mukherjee
SDS induces sequential unfolding while [small beta]-CD induces sequential refolding in BSA by stripping out the SDS molecules from the BSA:SDS assembly.
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A physicochemical mechanism of chemical gas sensors using an AC analysis

Phys. Chem. Chem. Phys., 2013, 15,9361-9374
DOI: 10.1039/C3CP44684K, Paper

Jaehyun Moon, Jin-Ah Park, Su-Jae Lee, Jeong-Ik Lee, Taehyong Zyung, Eui-Chol Shin, Jong-Sook Lee
The NO₂ sensing mechanism of a TiO₂ nanofiber sensor is attributed to Pt|TiO₂ symmetric Schottky junctions of a characteristic skewed-arc Cole-Davidson response, which is disclosed only when the stray impedance dominating the thin film sensor response is successfully separated.
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The behavior and origin of the excess wing in DEET (N,N-diethyl-3-methylbenzamide)

Phys. Chem. Chem. Phys., 2013, 15,9300-9307
DOI: 10.1039/C3CP50975C, Paper

S. Hensel-Bielowka, J. R. Sangoro, Z. Wojnarowska, L. Hawelek, M. Paluch
Experimental and theoretical methods were used to reveal the origin of secondary relaxations in N,N-diethyl-3-methylbenzamide.
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Amyloid-[small beta]-neuropeptide interactions assessed by ion mobility-mass spectrometry

Phys. Chem. Chem. Phys., 2013, 15,8952-8961
DOI: 10.1039/C3CP50721A, Paper

Molly T. Soper, Alaina S. DeToma, Suk-Joon Hyung, Mi Hee Lim, Brandon T. Ruotolo
Small neuropeptides can bind to amyloid-[small beta] and modulate their aggregation in vitro.
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The conformational landscape of tartrate-based inhibitors of the TACE enzyme as revealed by Hamiltonian Replica Exchange simulation

Phys. Chem. Chem. Phys., 2013, 15,9186-9196
DOI: 10.1039/C3CP00108C, Paper

Carlo Guardiani, Piero Procacci
A two-step mechanism in TACE binding for tartrate-based inhibitors: the ligand in bulk water adopts a compact conformation stabilized by hydrophobic interactions, optimally exposing the tartrate hydroxyl moieties for zinc chelation.
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Infiltrating sulfur in hierarchical architecture MWCNT@meso C core-shell nanocomposites for lithium-sulfur batteries

Phys. Chem. Chem. Phys., 2013, 15,9051-9057
DOI: 10.1039/C3CP51551F, Communication

Deli Wang, Yingchao Yu, Weidong Zhou, Hao Chen, Francis J. DiSalvo, David A. Muller, Hector D. Abruna
We present hierarchical architecture MWCNT (multi-walled carbon nanotubes)@meso C core-shell nanostructures as a carbon matrix for effective trapping of sulfur/polysulfides as a cathode material for Li-S batteries.
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Adsorption and diffusion in thin films of nanoporous metal-organic frameworks: ferrocene in SURMOF Cu2(ndc)2(dabco)

Phys. Chem. Chem. Phys., 2013, 15,9295-9299
DOI: 10.1039/C3CP50578B, Paper

Lars Heinke, Christof Woll
The adsorption and diffusion of ferrocene (FC) in thin MOF films of type Cu₂(ndc)₂(dabco) were studied by X-ray diffraction and using a quartz-crystal microbalance (QCM) at different temperatures.
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Theoretical insights into [PMo12O40]3- grafted on single-walled carbon nanotubes

Phys. Chem. Chem. Phys., 2013, 15,9177-9185
DOI: 10.1039/C3CP51380G, Paper

Shizheng Wen, Wei Guan, Yuhe Kan, Guochun Yang, Nana Ma, Likai Yan, Zhongmin Su, Guanhua Chen
The structural and electronic properties of [PMo₁₂O₄₀]^3- deposited on single-walled carbon nanotubes are investigated using periodic density functional theory.
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In-depth safety-focused analysis of solvents used in electrolytes for large scale lithium ion batteries

Phys. Chem. Chem. Phys., 2013, 15,9145-9155
DOI: 10.1039/C3CP51315G, Paper

Gebrekidan Gebresilassie Eshetu, Sylvie Grugeon, Stephane Laruelle, Simeon Boyanov, Amandine Lecocq, Jean-Pierre Bertrand, Guy Marlair
Investigation on organic solvent fire behaviour for better understanding the safety issues relating to lithium ion batteries.
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A rapid identification of hit molecules for target proteins via physico-chemical descriptors

Phys. Chem. Chem. Phys., 2013, 15,9107-9116
DOI: 10.1039/C3CP44697B, Paper

Goutam Mukherjee, B. Jayaram
We report here a novel computationally fast protocol (RASPD) for identifying good candidates for any target protein from any molecule/million molecule database.
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Chronoamperometric study of membrane electrode assembly operation in continuous flow photoelectrochemical water splitting

Phys. Chem. Chem. Phys., 2013, 15,9315-9325
DOI: 10.1039/C3CP50890K, Paper

Jan Ronge, Dorien Nijs, Stef Kerkhofs, Kasper Masschaele, Johan A. Martens
Chronoamperometry can aid the development and understanding of two-compartment photoelectrochemical water splitting cells for separated hydrogen production.
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Atomic insight into copper nanostructures nucleation on bending graphene

Phys. Chem. Chem. Phys., 2013, 15,9163-9169
DOI: 10.1039/C3CP50876E, Paper

Yezeng He, Hui Li, Yunfang Li, Kun Zhang, Yanyan Jiang, Xiufang Bian
The nucleation of a copper nanodroplet on bending graphene is investigated by molecular dynamics simulations.
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Decoupling of conductivity relaxation from structural relaxation in protic ionic liquids and general properties

Phys. Chem. Chem. Phys., 2013, 15,9205-9211
DOI: 10.1039/C3CP50627D, Paper

Z. Wojnarowska, K. Kolodziejczyk, K. J. Paluch, L. Tajber, K. Grzybowska, K. L. Ngai, M. Paluch
Decoupling of conductivity relaxation from structural relaxation in studied PILs is accompanied by narrowing of peaks with cooling.
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(Sub-)femtosecond control of molecular reactions via tailoring the electric field of light

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50591J, Perspective

Matthias F. Kling, Philipp von den Hoff, Irina Znakovskaya, Regina de Vivie-Riedle
This perspective discusses the extension of quantum control methodology to the control of electrons in molecules on (sub-)femtosecond timescales with tailored light waveforms.
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Control of molecular orientations of poly(3-hexylthiophene) on self-assembled monolayers: molecular dynamics simulations

Phys. Chem. Chem. Phys., 2013, 15,9265-9270
DOI: 10.1039/C3CP44150D, Paper

Shigeaki Obata, Yukihiro Shimoi
We theoretically investigate the energetically favorable orientation of poly(3-hexylthiophene) (P3HT) on self-assembled monolayers (SAMs) using molecular dynamics simulations.
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Enzymeless multi-sugar fuel cells with high power output based on 3D graphene-Co3O4 hybrid electrodes

Phys. Chem. Chem. Phys., 2013, 15,9170-9176
DOI: 10.1039/C3CP51410B, Paper

Yun Chen, Kenath Priyanka Prasad, Xuewan Wang, Hongchang Pang, Ruyu Yan, Aung Than, Mary B. Chan-Park, Peng Chen
A unique fuel cell equipped with two identical enzyme-free 3D electrodes is able to efficiently harvest electricity from various sweet biofuels.
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Can mitochondrial dysfunction be initiated by dissociative electron attachment to xenobiotics?

Phys. Chem. Chem. Phys., 2013, 15,9125-9135
DOI: 10.1039/C3CP50614B, Paper

Stanislav A. Pshenichnyuk, Alberto Modelli
A mechanism for harmful influence of xenobiotics on mitochondria is proposed.
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Improving the antifouling property of polysulfone ultrafiltration membrane by incorporation of isocyanate-treated graphene oxide

Phys. Chem. Chem. Phys., 2013, 15,9084-9092
DOI: 10.1039/C3CP50955A, Paper

Haiyang Zhao, Liguang Wu, Zhijun Zhou, Lin Zhang, Huanlin Chen
Isocyanate-treated graphene oxide was incorporated into polysulfone to make the resultant membranes more hydrophilic, more negatively-charged, and thus more antifouling.
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Electric-double-layer field-effect transistors with ionic liquids

Phys. Chem. Chem. Phys., 2013, 15,8983-9006
DOI: 10.1039/C3CP50755F, Perspective

Takuya Fujimoto, Kunio Awaga
Electric double layers (EDLs), formed at solid-electrolyte interfaces, induce extremely large electric fields. We describe the recent development in the field-effect transistors (FETs) with gate dielectrics of ionic liquids, which produce high transistor performance, insulator-metal transitions, superconductivity, ferromagnetism, and logic devices. We also discuss the mobility and threshold voltage in the ionic-liquid EDL-FETs.
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[small beta]-MnO2 as a cathode material for lithium ion batteries from first principles calculations

Phys. Chem. Chem. Phys., 2013, 15,9075-9083
DOI: 10.1039/C3CP50392E, Paper

Da Wang, Li-Min Liu, Shi-Jin Zhao, Bai-Hai Li, Hao Liu, Xiu-Feng Lang
[small beta]-MnO₂ can guarantee the fast transport of lithium, resulting in a high specific capacity even at a high charge-discharge current.
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Fill factor in organic solar cells

Phys. Chem. Chem. Phys., 2013, 15,8972-8982
DOI: 10.1039/C3CP51383A, Perspective

Boyuan Qi, Jizheng Wang
The fill factor is one of the parameters that determine the efficiency of organic solar cells, which is influenced by several competing factors. Based on three elements in the equivalent circuit model, series resistance, shunt resistance and diode, we review the fill factor of organic solar cells in this paper. The causes of S-shaped current-voltage curve are also summarized.
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Experimental observation of C60 LUMO splitting in the C602- dianions due to the Jahn-Teller effect. Comparison with the C60[radical dot]- radical anions

Phys. Chem. Chem. Phys., 2013, 15,9136-9144
DOI: 10.1039/C3CP44359K, Paper

Dmitri V. Konarev, Alexey V. Kuzmin, Sergey V. Simonov, Evgeniya I. Yudanova, Salavat S. Khasanov, Gunzi Saito, Rimma N. Lyubovskaya
Fullerene salts with the C₆₀^2- dianions show a diamagnetic ground state for C₆₀^2- and the thermal population of the excited triplet state (the gap is 487-540 cm^-1). Calculations shows that the ground and first excited states are separated by 55-180 cm^-1 gap in C₆₀[radical dot]^- and 760-1390 cm^-1 gap in C₆₀^2-.
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Analytical model and multiscale simulations of A[small beta] peptide aggregation in lipid membranes: towards a unifying description of conformational transitions, oligomerization and membrane damage

Phys. Chem. Chem. Phys., 2013, 15,8940-8951
DOI: 10.1039/C3CP44539A, Paper

Martina Pannuzzo, Danilo Milardi, Antonio Raudino, Mikko Karttunen, Carmelo La Rosa
Twisted arrangements of [small alpha]-helical A[small beta] (1-40) peptides are spontaneously assembled in membranes and act as mechanical stressors of the bilayer.
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Orbital-based insights into parallel-displaced and twisted conformations in [small pi]-[small pi] interactions

Phys. Chem. Chem. Phys., 2013, 15,9397-9406
DOI: 10.1039/C3CP51077H, Paper

Patricia B. Lutz, Craig A. Bayse
Dispersion and electrostatics are known to stabilize [small pi]-[small pi] interactions, but the preference for parallel-displaced (PD) and/or twisted (TW) over sandwiched (S) conformations is not well understood. An investigation of the dimer MOs shows that displacement from S enhances the bonding interactions between the rings.
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Initiation of assembly of tau(273-284) and its [capital Delta]K280 mutant: an experimental and computational study

Phys. Chem. Chem. Phys., 2013, 15,8916-8928
DOI: 10.1039/C3CP00063J, Paper

Luca Larini, Megan Murray Gessel, Nichole E. LaPointe, Thanh D. Do, Michael T. Bowers, Stuart C. Feinstein, Joan-Emma Shea
The addition of heparin or a point mutation in the segment PHF6* of tau shifts the equilibrium toward more amylogenic conformations.
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Role of aromatic residues in amyloid fibril formation of human calcitonin by solid-state 13C NMR and molecular dynamics simulation

Phys. Chem. Chem. Phys., 2013, 15,8890-8901
DOI: 10.1039/C3CP44544E, Paper

Hikari Itoh-Watanabe, Miya Kamihira-Ishijima, Namsrai Javkhlantugs, Ryozo Inoue, Yuki Itoh, Hiroshi Endo, Satoru Tuzi, Hazime Saito, Kazuyoshi Ueda, Akira Naito
Stable fibril structures of hCT in the antiparallel [small beta]-sheet were determined by NMR and MD simulation.
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Cosolvent effects on the fibrillation reaction of human IAPP

Phys. Chem. Chem. Phys., 2013, 15,8902-8907
DOI: 10.1039/C3CP44412K, Paper

Janine Seeliger, Kathrin Estel, Nelli Erwin, Roland Winter
Compatible solutes (TMAO) and chaotropic agents (urea) exert different effects on the nucleation and growth process of the fibrils forming islet amyloid polypeptide (IAPP).
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Membrane disordering is not sufficient for membrane permeabilization by islet amyloid polypeptide: studies of IAPP(20-29) fragments

Phys. Chem. Chem. Phys., 2013, 15,8908-8915
DOI: 10.1039/C3CP44696D, Paper

Jeffrey R. Brender, Deborah L. Heyl, Shyamprasad Samisetti, Samuel A. Kotler, Joshua M. Osborne, Ranadheer R. Pesaru, Ayyalusamy Ramamoorthy
A key factor in the development of type II diabetes is the loss of insulin-producing beta-cells.
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Alzheimer's disease: which type of amyloid-preventing drug agents to employ?

Phys. Chem. Chem. Phys., 2013, 15,8868-8877
DOI: 10.1039/C3CP00017F, Perspective

Hyunbum Jang, Laura Connelly, Fernando Teran Arce, Srinivasan Ramachandran, Ratnesh Lal, Bruce L. Kagan, Ruth Nussinov
The amyloid hypothesis and toxic ion channel formation in Alzheimer's disease.
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Effects of membrane interaction and aggregation of amyloid [small beta]-peptide on lipid mobility and membrane domain structure

Phys. Chem. Chem. Phys., 2013, 15,8929-8939
DOI: 10.1039/C3CP44517H, Paper

Kenji Sasahara, Kenichi Morigaki, Kyoko Shinya
The uptake of GM1 into A[small beta] aggregates and the attendant membrane damage were microscopically observed.
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Molecular interactions of Alzheimer amyloid-[small beta] oligomers with neutral and negatively charged lipid bilayers

Phys. Chem. Chem. Phys., 2013, 15,8878-8889
DOI: 10.1039/C3CP44448A, Paper

Xiang Yu, Qiuming Wang, Qingfen Pan, Feimeng Zhou, Jie Zheng
Molecular dynamics simulations reveal the differences in orientation, adsorption, surface interaction, and selective ion binding between A[small beta]-POPC and A[small beta]-POPC-POPG systems.
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Editorial of the PCCP themed issue "Spectroscopy and dynamics of medium-sized molecules and clusters"

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP90047A, Editorial

M. Hochlaf
The "Spectroscopy and dynamics of medium-sized molecules and clusters" themed issue is aimed to present state-of-the art experimental and theoretical spectroscopy and quantum dynamics.
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Anodized pore structural evolution of focused ion beam patterned Al: direct analysis of branched nanopores and nanosacks

Phys. Chem. Chem. Phys., 2013, Advance Article
DOI: 10.1039/C3CP50630D, Paper

Sunhee Lee, Dongheun Kim, Eleanor Gillette, Jihun Oh, Sang Woo Han, Sang Bok Lee
A detailed analysis of FIB-imprinted anodized aluminium oxide provides insight into 3-D structure formation in three distinct ordering regimes.
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SFG analysis of surface bound proteins: A route towards structure determination

Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
DOI: 10.1039/C3CP50880C, Perspective

Tobias Weidner, David G. Castner
The surface of a material is rapidly covered with proteins once that material is placed in a biological environment. The structure and function of these bound proteins play a key...
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