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

Plasmonic enhancement of gold nanoparticles on photocycloreversion reaction of diarylethene derivatives depending on particle size, distance from the particle surface, and irradiation wavelength

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23820A, Paper

Hiroyasu Nishi, Tsuyoshi Asahi, Seiya Kobatake
We newly synthesized various sized gold nanoparticles covered with photochromic polymers consisting of diarylethenes of various structures to investigate an effect of the gold nanoparticles on the photocycloreversion reaction of...
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Steric effect of aromatic pendant groups and electrical bistability in [small pi]-stacked polymers for memory devices

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23953A, Paper

Xudong Chen
In order to investigate the steric effect of aromatic pendant groups and the electrical bistability in nonconjugated polymers potentially for memory device applications, two [small pi]-stacked polymers with different steric structures...
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Interfaces of ionic liquids and transition metal surfaces-adsorption, growth, and thermal reactions of ultrathin [C1C1Im][Tf2N] films on metallic and oxidised Ni(111) surfaces

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40278E, Paper

Till Cremer, Leonie Wibmer, Sandra Krick Calderon, Alexey Deyko, Florian Maier, Hans-Peter Steinruck
Ultrathin films of the ionic liquid 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide ([C₁C₁Im][Tf₂N]) were deposited on differently terminated Ni(111) single crystal surfaces. The initial wetting behaviour, the growth characteristics, and the molecular arrangement at...
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A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid - from water clusters to interstellar ices

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23798A, Paper

Hakan Kayi, Ralf I Kaiser, John David Head
We have theoretically investigated how the low-energy conformers of the neutral and the zwitterionic forms of glycine as well as methylcarbamic acid are stabilized by the presence water. The MP2/6-311++G(d,p)...
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Photoionization and imaging spectroscopy of rubidium atoms attached to helium nanodroplets

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP22749E, Paper

L. Fechner, B. Gruner, A. Sieg, C. Callegari, F. Ancilotto, F. Stienkemeier, M. Mudrich
Optical excitation of Rb atoms attached to the surface of He nanodroplets entails the desorption and, depending on the symmetry of the pseudodiatomic state, the formation of exiplex molecules.
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Coexistence of ferromagnetism and superconductivity in YBCO nanoparticles

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23046A, Paper

Zhonghua Zhu, Daqiang Gao, Chunhui Dong, Guijin Yang, Jing Zhang, Jinlin Zhang, Zhenhua Shi, Hua Gao, Honggang Luo, Desheng Xue
Nanoparticles of superconducting YBa₂Cu₃O_{7-[small delta]} were synthesized via a citrate pyrolysis technique.
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On the complexation kinetics for metallization of organic layers: Palladium onto a pyridine-terminated araliphatic thiol film

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40072C, Paper

Mutlu Iskender Muglali, Jinxuan Liu, Asif Bashir, Dimitar Borissov, Mingchun Xu, Yuemin Wang, Christof Woll, Michael Rohwerder
Palladium nanoparticles have been deposited electrochemically onto the self-assembled monolayers (SAMs) of 4-(4-(4-pyridyl)phenyl)phenylmethanethiol. A correlation between the kinetics of the complexation between pyridine nitrogens and Pd cations and the sample...
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Rediscovering Cobalt's Surface Chemistry

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23691E, Perspective

Emily A Lewis, April D Jewell, Georgios Kyriakou, Charles Sykes
Cobalt is an active metal for a variety of commercially and environmentally significant heterogeneously catalysed processes. Despite its importance, Co's surface chemistry is less studied compared to other key industrial...
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Statistics-based Model for Basis Set Superposition Error Correction in Large Biomolecules

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23715F, Paper

John Faver, Zheng Zheng, Kenneth Merz
We describe a statistics-based model for the estimation of basis set superposition error (BSSE) for large biomolecular systems in which individual intramolecular fragment interactions are classified and analyzed with a...
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Investigation of Multiple Electronic Excited State Relaxation Pathways Following 200 nm Photolysis of Gas-phase Imidazole

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23533A, Paper

Hui Yu, Nicholas Evans, Vasilios Stavros, Susanne Ullrich
Imidazole acts as a subunit in the DNA base adenine and the amino acid histidine - both important biomolecules which display low fluorescence quantum yields following UV excitation. The low...
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Exploring Forster Electronic Energy Transfer in a Decoupled Anthracenyl-based Borondipyrromethene (Bodipy) Dyad

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23868C, Paper

A C Benniston, Dan Bai, Jerry Hagon, William Clegg, Ross W Harrington, Helge Lemmetyinen, Nikolai V Tkachenko
An anthracenyl-Bodipy dyad containing a triazole bridge, that acts to decouple the two units in the ground state, has been synthesised and structurally characterised. Efficient electronic energy transfer occurs from...
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The Interaction of His337 with the Mn4Ca Cluster of Photosystem II

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23935C, Paper

Rob Stranger
The most recent XRD studies of Photosystem II (PS II) reveal that the His337 residue is sufficiently close to the Mn4Ca core of the Water Oxidising Complex (WOC) to engage...
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A general strategy for the experimental study of the thermochemistry of protic ionic liquids: Enthalpy of formation and vaporisation of 1-methylimidazolium ethanoate

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40213K, Paper

Manuel Minas da Piedade, Joana M. Vitorino, Carlos E. S. Bernardes
A general strategy to determine enthalpies of formation of protic ionic liquids, based solely on enthalpy of solution measurements, was conceived and tested for 1-methylimidazolium ethanoate, leading to = (425.71.2)...
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Ultrafast Internal Conversion in a Low Band Gap Polymer for Photovoltaics: Experimental and Theoretical Study

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23917E, Paper

Daniele Fazzi, Giulia Grancini, Margherita Maiuri, Daniele Brida, Giulio Cerullo, Guglielmo Lanzani
Ultrafast dynamics upon photoexcitation in a low band gap polymer for photovoltaics is investigated both experimentally and theoretically. Our work sheds light on the excess energy relaxation processes occurring immediately...
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An analytical expression for the van der Waals interaction in oriented-attachment growth: a spherical nanoparticle and a growing cylindrical nanorod

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23919A, Paper

Weidong He, Junhao Lin, Bin Wang, Shengquan Tuo, Sokrates T Pantelides, James Henry Dickerson
A mathematical derivation of an analytical expression is presented to evaluate the van der Waals interaction between a sphere and a cylindrical rod. This expression then is applied to study...
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Sonochemical Formation of Iron Oxide Nanoparticles in Ionic Liquids for Magnetic Liquid Marble

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23675C, Paper

Shiguo Zhang, Youquan Deng
Ionic liquids (ILs)-stablized iron oxide (Fe2O3) nanoparticles were synthesized by the ultrasonic decomposition of iron carbonyl precursors in [EMIm][BF4] without any stabilizing or capping agents. The Fe2O3 nanoparticles were isolated...
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Femtosecond fluorescence study of the reaction pathways and nature of the reactive S1 state of cis-stilbene

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23959K, Paper

Takumi Nakamura, Satoshi Takeuchi, Tetsuya Taketsugu, Tahei Tahara
Femtosecond fluorescence of cis-stilbene showed two components from different potential regions and indicated isomerization/cyclization branching occurring before the C[double bond, length as m-dash]C twisting.
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Infrared predissociation of ternary cluster cations: the solvent effects on the branching ratio

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23924H, Paper

Md. Alauddin, Jae Kyu Song, Joong Chul Choe, Seung Min Park
The sizes of solvent molecules as well as their binding energies play a certain role in the infrared predissociation of ternary cluster ions.
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Evidence for enhanced capacitance and restricted motion of an ionic liquid confined in 2 nm diameter Pt mesopores

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23687G, Paper

Thomas F. Esterle, Danni Sun, Matthew R. Roberts, Philip N. Bartlett, John R. Owen
We examine the double layer properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate in a lyotropic liquid crystal templated mesoporous electrode.
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Density minimum of confined water at low temperatures: a combined study by small-angle scattering of X-rays and neutrons

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP24075K, Paper

M. Erko, D. Wallacher, A. Hoell, T. Hau[German sz ligature}, I. Zizak, O. Paris
Combined X-ray and neutron scattering reveals a confinement-induced shift of the density minimum of water.
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Carbon dioxide capture by aminoalkyl imidazole-based ionic liquid: A computational investigation

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23642G, Paper

Jie-Jie Chen, Wen-Wei Li, Xue-Liang Li, Han-qing Yu
Efficient technologies/processes for CO2 capture are greatly desired, and ionic liquids are recognized as a promising material for this purpose. However, the mechanisms for selectively capturing CO2 by ionic liquids...
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Optical effects of shadow masks on short circuit current of organic photovoltaic devices

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP00033D, Paper

Chi-Feng Lin, Bing-Hong Lin, Shun-Wei Liu, Wei-Feng Hsu, Mi Zhang, Tien-Lung Chiu, Mau-Kuo Wei, Jiun-Haw Lee
Photons illuminating the non-active region of the organic photovoltaic device contributed to J_SC by optical effect within the width of [similar]1 mm.
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Organic photovoltaic devices with colloidal TiO2 nanorods as key functional components

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23971J, Paper

Anna Loiudice, Aurora Rizzo, Luisa De Marco, Maria R. Belviso, Gianvito Caputo, P. Davide Cozzoli, Giuseppe Gigli
The mechanism of UV light-driven removal of ligands and hydrophilicization of TiO2 nanorod surfaces is exploited in polymer photovoltaic devices.
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The electronic structure of Ge9[Si(SiMe3)3]3-: a superantiatom complex

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23229D, Paper

P. Andre Clayborne, Hannu Hakkinen
The metalloid Ge₉[Si(SiMe₃)₃]₃^- is presented as a superantiatom complex using computational analysis and comparisons to superatom complexes are given.
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Cooperative effects to enhance two-photon absorption efficiency: intra- versus inter-molecular approach

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP24030K, Perspective

E. Collini
Intermolecular interactions can be exploited at different levels to induce large size-scalable TPA enhancements: a unified view of the efforts and the results obtained following this strategy is provided.
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Lyotropic liquid crystalline phase behaviour in amphiphile-protic ionic liquid systems

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23698B, Paper

Zhengfei Chen, Tamar L. Greaves, Celesta Fong, Rachel A. Caruso, Calum J. Drummond
Amphiphiles can form a variety of lyotropic liquid crystalline phases (e.g. V₁ = cubic, H₁ = hexagonal) in protic ionic liquids (PILs).
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Redefining solubility parameters: the partial solvation parameters

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23966C, Paper

Costas Panayiotou
New quantum-chemistry-based (COSMO screening charge distributions) molecular descriptors, s_a and s_b, for the acidity and basicity, respectively, of polar compounds.
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A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23755E, Communication

Bo Yang, Xiao-Ming Cao, Xue-Qing Gong, P. Hu
The dissociation of H₂ and the spillover of H at the perimeter sites of Au/TiO₂ are investigated using DFT calculations.
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Desorption of alkali atoms from 4He nanodroplets

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23526A, Paper

Alberto Hernando, Manuel Barranco, Marti Pi, Evgeniy Loginov, Marina Langlet, Marcel Drabbels
The desorption of excited alkali atoms from the surface of helium nanodroplets is investigated in a joint experimental and theoretical study.
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The linear response kernel of conceptual DFT as a measure of aromaticity

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23372J, Paper

Nick Sablon, Frank De Proft, Miquel Sola, Paul Geerlings
The linear response function as a source of chemical information: aromaticity.
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Rotational diﬀusion and alignment of short gold nanorods in an external electric ﬁeld

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP24092K, Paper

Peter Zijlstra, Marijn van Stee, Nico Verhart, Ziyu Gu, Michel Orrit
We present measurements of the polarized extinction of gold nanorod suspensions exposed to an external electric ﬁeld. By employing an amplitude-modulated ﬁeld in combination with lock-in detection we resolve changes...
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Interface properties of ionic liquids containing metal ions: features and potentialities

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP24012B, Perspective

Cinzia Chiappe, Christian Silvio Pomelli, Stefano Caporali, Ugo Bardi
Interfaces and surfaces are the regions where important actions happen: catalysis, molecular recognition, charge transfer, polymerization and many other critical processes take place at the boundary between one medium and...
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Lowest enthalpy polymorph of cold-compressed graphite phase

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP24066A, Communication

Da Li, Kuo Bao, Fubo Tian, Zhenwu Zeng, Zhi He, Bingbing Liu, Tian Cui
Based on ab initio evolutionary algorithm, a novel carbon polymorph with an orthorhombic Cmcm symmetry is predicted, named as C carbon, which has the lowest enthalpy among the previously proposed...
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The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40297A, Paper

Eugene Kotomin
The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in promising nuclear fuel - uranium mononitride (UN). A simple method for solving the multiple...
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Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23949C, Perspective

Shuhao Wen, Kaushik Nanda, Yuanhang Huang, Gregory J. O. Beran
Fragment-based electronic structure methods are creating new, computationally affordable opportunities for accurately modeling molecular crystal structures and properties.
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Spectrum of Excess Partial Molar Absorptivity。II: A　Near Infrared Spectroscopic Study of Aqueous Na-halides.

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23255C, Paper

Fumie Sebe, Keiko Nishikawa, Yoshikata Koga
Our earlier thermodynamic studies suggested that F- and Cl- form hydration shells with the hydration number 14+/-2 and 2.3 +/-0.6 respectively, and leave the bulk H2O away from hydration shell...
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Reversible transient hydrogen storage in a fuel cell-supercapacitor hybrid device

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23140A, Paper

Jesus E. Zerpa Unda, Emil Roduner
A new concept for reversible hydrogen storage is explored in which protons and electrons are stored separately in the double layer of a high surface area carbon supercapacitor.
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On the structure of the Au18(SR)14 cluster

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP24016E, Communication

Alfredo Tlahuice, Ignacio L. Garzon
The predicted structure of the Au₁₈(SR)₁₄14 cluster has a prolate Au₈ core covered with two dimer (SR-Au-SR-Au-SR) and two trimer (SR-Au-SR-Au-SR-Au-SR) motifs.
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A theoretical study of the OH-initiated gas-phase oxidation mechanism of [small beta]-pinene (C10H16): first generation products

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23711C, Paper

L. Vereecken, J. Peeters
An extensive, theory-based mechanism for the OH-initiated atmospheric oxidation of [small beta]-pinene is presented, amending existing kinetic models in some key areas.
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Pulsed EPR characterization of encapsulated atomic hydrogen in octasilsesquioxane cages

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP24057B, Paper

George Mitrikas
A detailed X-band pulsed EPR study of atomic hydrogen encapsulated in Si₈O₁₂ (OSiMe₂H)₈ reveals the characteristic relaxation times T₁ and T_M and the spin delocalization on the POSS cage.
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Interactions in different domains of truxenone supramolecular assembly on Au(111)

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23190E, Paper

Fengyun Chen, Zhenpeng Hu, Yongfei Ji, Aidi Zhao, Bing Wang, Jinlong Yang, J. G. Hou
An STM study combined with DFT calculation provides a detailed understanding of how the interactions affect the exact 2D supramolecular structures in truxenone domains on Au(111).
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Interfacial modification of organic photovoltaic devices by molecular self-organization

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40198C, Perspective

Akira Tada, Yanfang Geng, Motoshi Nakamura, Qingshuo Wei, Kazuhito Hashimoto, Keisuke Tajima
Modification by molecular self-organization enables us to understand and control the heterojunction interfaces in organic photovoltaic devices.
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In-plane pyridinium cation reorientation in bis-thiourea chloride, bromide and iodide: quasielastic neutron scattering combined with molecular dynamics simulations

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23668K, Paper

A. Pajzderska, M. A. Gonzalez, J. Wasicki
We study the dynamics of bis-thiourea pyridinium chloride and bromide by means of quasielastic neutron scattering.
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Oxo iron(IV) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23231F, Paper

Pierre Mignon, Marc Pera-Titus, Henry Chermette
Oxo iron^IV in Fenton oxidation of p-chlorophenol: FeO²⁺ is a competitive active species against OH[radical dot].
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Dissociation dynamics of fluorinated ethene cations: from time bombs on a molecular level to double-regime dissociators

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23878K, Paper

Jonelle Harvey, Andras Bodi, Richard P. Tuckett, Balint Sztaray
Dissociative photoionization of C₂F₄: the electronic degree of freedom is frozen in excited state parent ions, whereas nuclear ones behave statistically.
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LIAD-fs scheme for studies of ultrafast laser interactions with gas phase biomolecules

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23840C, Paper

C. R. Calvert, L. Belshaw, M. J. Duffy, O. Kelly, R. B. King, A. G. Smyth, T. J. Kelly, J. T. Costello, D. J. Timson, W. A. Bryan, T. Kierspel, P. Rice, I. C. E. Turcu, C. M. Cacho, E. Springate, I. D. Williams, J. B. Greenwood
A new technique for ultrashort laser studies of biomolecules, liberated into the gas phase via laser induced acoustic desorption (LIAD).
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Enhanced conversion efficiency and surface hydrophobicity of nano-roughened Teflon-like film coated poly-crystalline Si solar cells

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40102A, Paper

Gong-Ru Lin, Fan-Shuen Meng, Yi-Hao Pai, Yung-Hsiang Lin
Nano-roughened Teflon-like film coated poly-crystalline Si photovoltaic solar cells (PVSCs) with high surface hydrophobicity (water contact angle of 89.3[degree]) and high conversion efficiency ([small eta] of 10.89%) are characterized.
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Electrocatalytic activity of nanoporous Pd and Pt: effect of structural features

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23429G, Paper

Jun Ho Shim, Youn Soo Kim, Minkyung Kang, Chongmok Lee, Youngmi Lee
Nanoporous palladium possessing unique nanostructural features exhibits superior electrocatalytic activity toward oxygen reduction reaction surpassing the activity of platinum catalyst.
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3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23131J, Paper

L. M. da Costa, S. Hayaki, S. R. Stoyanov, S. Gusarov, X. Tan, M. R. Gray, J. M. Stryker, R. Tykwinski, J. W. de M. Carneiro, H. Sato, P. R. Seidl, A. Kovalenko
Theoretical prediction of hydrogen-bonded water bridges stabilizing PBP dimers in chloroform, validated against NMR spectra.
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Properties of metastable linkage NO isomers in Na2[Fe(CN)5NO][middle dot]2H2O incorporated in mesopores of silica xerogels

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23607A, Paper

Zakaria Tahri, Robert Lepski, Kuan-Ying Hsieh, El-Eulmi Bendeif, Sebastien Pillet, Pierrick Durand, Theo Woike, Dominik Schaniel
The properties of photoswitchable NO linkage isomers are retained in nanoparticles and isolated molecules embedded in porous matrices.
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Geometric phase and gauge connection in polyatomic molecules

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP22974A, Perspective

Curt Wittig
With Born-Oppenheimer, the gauge principle is a manifestation of electron and nuclear wave functions communicating via the gauge field.
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Sea urchin TiO2-nanoparticle hybrid composite photoelectrode for CdS/CdSe/ZnS quantum dot-sensitized solar cells

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP24106D, Paper

Eui-Hyun Kong, Yong-June Chang, Yoon-Cheol Park, Yeon-Hee Yoon, Hyun-Jin Park, Hyun Myung Jang
The sea urchin TiO2 (SU TiO2) particles composed of radially aligned rutile TiO2 nanowires are successfully synthesized through the simple solvothermal process. SU TiO2 was incorporated into the TiO2 nanoparticle...
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Large Amplitude Fourier Transformed ac Voltammetry at a Rotating Disc Electrode: A Versatile Technique for Covering Levich and Flow Rate Insensitive Regimes in a Single Experiment

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23819E, Paper

Jie Zhang, Kiran Bano, Alan M Bond, Gareth Kennedy
The theory for large amplitude Fourier transformed ac voltammetry at a rotating disc electrode is described. Resolution of time domain data into dc and ac harmonic components reveals that the...
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Metal Speciation in Complexing Soft Film Layer : A Theoretical Dielectric Relaxation Study of Coupled Chemodynamic and Electrodynamic Interfacial Processes

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23611G, Paper

Jenny Merlin, Jerome F. L. Duval
We report a comprehensive formalism for the dynamics of metal speciation across an interphase formed between a complexing soft film layer and an electrolyte solution containing indifferent ions and metal...
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Determination of the distance-dependent viscosity of mixtures in parallel slabs using non-equilibrium molecular dynamics

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP22136E, Paper

Stanislav Parez, Milan Predota
A water + methanol mixture in a slab formed by rutile (TiO₂) surfaces. For viscosity determination, the liquid is subject to an external force along the surfaces, which generates Poiseuille flow.
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Theoretical study of photo-physical properties of indolylmaleimide derivatives

Phys. Chem. Chem. Phys., 2012, 14,3017-3024
DOI: 10.1039/C2CP22946C, Paper

ZiLong Zheng, Yi Zhao, Manabu Nakazono, Shinkoh Nanbu
The charge distribution leads to deprotonation of the indole NH group.
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Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide

Phys. Chem. Chem. Phys., 2012, 14,3176-3180
DOI: 10.1039/C2CP23051H, Paper

Dorota Warminska, Janusz Stangret
The TPTB assumption for dividing thermodynamic values into ionic contributions is not appropriate to DMSO solutions.
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Dissociation energies of X-H bonds in amino acids

Phys. Chem. Chem. Phys., 2012, 14,3148-3154
DOI: 10.1039/C2CP23443B, Paper

Benjamin N. Moore, Ryan R. Julian
Determination of the theoretical bond dissociation energies of all possible X-H bonds found in the proteinogenic amino acids.
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Interpretation of cw-ESR spectra of p-methyl-thio-phenyl-nitronyl nitroxide in a nematic liquid crystalline phase

Phys. Chem. Chem. Phys., 2012, 14,3200-3207
DOI: 10.1039/C2CP23079H, Paper

Alberto Collauto, Mirco Zerbetto, Marina Brustolon, Antonino Polimeno, Andrea Caneschi, Dante Gatteschi
Magnetic tensors, experimental and calculated cw-ESR spectra of p-methyl-thio-phenyl-nitronyl nitroxide in a nematic liquid crystalline phase.
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Superparamagnetic blocking and superspin-glass freezing in ultra small [small delta]-(Fe0.67Mn0.33)OOH particles

Phys. Chem. Chem. Phys., 2012, 14,3162-3169
DOI: 10.1039/C2CP22473A, Paper

D. Peddis, D. Rinaldi, G. Ennas, A. Scano, E. Agostinelli, D. Fiorani
This paper explores the boundary between superparamagnetic blocking of interacting nanoparticle moments and superspin-glass freezing.
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Comparing reduced partial charge models with polarizable simulations of ionic liquids

Phys. Chem. Chem. Phys., 2012, 14,3089-3102
DOI: 10.1039/C2CP23329K, Paper

Christian Schroder
Analysis of the discrepancies between charge-scaled and polarizable 1-ethyl-3-methylimidazolium triflate on different levels of resolution.
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On the formation of phenyldiacetylene (C6H5CCCCH) and D5-phenyldiacetylene (C6D5CCCCH) studied under single collision conditions

Phys. Chem. Chem. Phys., 2012, 14,2997-3003
DOI: 10.1039/C2CP22695B, Paper

D. S. N. Parker, F. Zhang, Y. S. Kim, R. I. Kaiser, A. Landera, A. M. Mebel
A crossed molecular beam investigation of phenyldiacetylene formation from the reaction of phenyl radicals with diacetylene, and its relevance to combustion.
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In situ time-resolved DXAFS study of Rh nanoparticle formation mechanism in ethylene glycol at elevated temperature

Phys. Chem. Chem. Phys., 2012, 14,2983-2990
DOI: 10.1039/C2CP23070D, Paper

Hiroyuki Asakura, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Ning Yan, Chaoxian Xiao, Siyu Yao, Yuan Kou
In situ time-resolved XAFS study reveals that uniform size Rh nanoparticles appear consecutively during polyol process.
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Dynamical behavior of highly concentrated trehalose water solutions: a dielectric spectroscopy study

Phys. Chem. Chem. Phys., 2012, 14,2991-2996
DOI: 10.1039/C2CP22402J, Paper

Sara Emanuela Pagnotta, Angel Alegria, Juan Colmenero
Water induced plasticization on intramolecular rotations about the glycosidic bond in the trehalose molecule is first observed and characterized.
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Where to bind in buckybowls? The dilemma of a metal ion

Phys. Chem. Chem. Phys., 2012, 14,3057-3065
DOI: 10.1039/C2CP22087C, Paper

Dolly Vijay, Hidehiro Sakurai, V. Subramanian, G. Narahari Sastry
Metal ion binding to prototypical buckybowls, sumanene (C₂₁H₁₂) and corannulene (C₂₀H₁₀), is selective.
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Photoinduced charge shift and charge recombination through an alkynyl spacer for an expanded acridinium-based dyad

Phys. Chem. Chem. Phys., 2012, 14,3194-3199
DOI: 10.1039/C2CP23273A, Paper

Andrew C. Benniston, Jerry Hagon, Xiaoyan He, Helge Lemmetyinen, Nikolai V. Tkachenko, William Clegg, Ross W. Harrington
Laser excitation of the dyad results in rapid charge shift and is followed by slower charge recombination to restore the ground state.
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Chemistry in solution: recent techniques and applications using soft X-ray spectroscopy

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP24028A, Perspective

Kathrin M. Lange, Alexander Kothe, Emad F. Aziz
Soft X-ray spectroscopies can be applied for answering open scientific questions, reaching from hydrogen bonds up to active centers of biological systems. We present recently developed techniques for the investigation of liquid samples using soft X-ray photon-in photon-out spectroscopy, highlight examples and present perspectives.
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Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23746F, Paper

Tong Zhu, Xiao He, John Z. H. Zhang
Solvent effects are included in the Automated Fragmentation QM/MM calculation of protein NMR chemical shifts. The computed proton chemical shifts represent clear improvement over that from the gas phase calculation.
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Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23689C, Paper

Ivan Ljubic, David C. Clary
Quasiclassical trajectory calculations on an analytical 21-dimensional potential energy surface provide insight into the mechanism of hydrogen capture in a simple model hydrogen storage system.
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Dynamic structures of aqueous oxalate and the effects of counterions seen by 2D IR

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23892F, Paper

Daniel G. Kuroda, Robin M. Hochstrasser
Two dimensional vibrational echo and FTIR spectroscopy supported by DFT calculations reveal contact ion pairs in caesium oxalate solutions.
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Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23584F, Paper

Na Lin, Harald Solheim, Kenneth Ruud, Marcel Nooijen, Fabrizio Santoro, Xian Zhao, Marcin Kwit, Pawel Skowronek
A detailed theoretical analysis and calculations of the circular dichroism of a molecule with isotopically engendered chirality are presented.
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On similarity of hydrogen-bonded networks in liquid formamide and water as revealed in the static dielectric studies

Phys. Chem. Chem. Phys., 2012, 14,3170-3175
DOI: 10.1039/C2CP23960D, Paper

Jan Jadzyn, Jolanta Swiergiel
An enhanced cyclization process in the network of formamide manifests itself as an inverse of the Kirkwood correlation factor in comparison to water.
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Dynamics of H2 dissociation on the 1/2 ML c(2 [times] 2)-Ti/Al(100) surface

Phys. Chem. Chem. Phys., 2012, 14,3234-3247
DOI: 10.1039/C2CP23693A, Paper

Jian-Cheng Chen, Maxi Ramos, Carina Arasa, Juan Carlos Juanes-Marcos, Mark F. Somers, Alejandra E. Martinez, Cristina Diaz, Roar A. Olsen, Geert-Jan Kroes
Rate constants for H₂ dissociation on Ti/Al(100) are presented, which may be used in modelling of hydrogen uptake in NaAlH₄.
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Retrieval of the complex refractive index of aerosol droplets from optical tweezers measurements

Phys. Chem. Chem. Phys., 2012, 14,3037-3047
DOI: 10.1039/C2CP23999J, Paper

Rachael E. H. Miles, Jim S. Walker, Daniel R. Burnham, Jonathan P. Reid
Sub-nanometre changes in radius induced by optical absorption are used to determine complex refractive index of optically tweezed solution aerosol.
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Influence of polystyrenesulfonate on electron transfer quenching of ruthenium trisbipyridine luminescence by viologens: non-covalent assembly and covalent tethering of the ruthenium complex

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23597H, Paper

Eimer M. Tuite, David B. Rose, Patricia M. Ennis, John M. Kelly
PSS differentially influences forward and reverse photoinduced electron transfer reactions depending on the charge and hydrophobicity of the reactants, and the attachment of the lumiphore.
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Thermodynamics of exciton/polaritons in one and two dimensional organic single-crystal microcavities

Phys. Chem. Chem. Phys., 2012, 14,3226-3233
DOI: 10.1039/C2CP23204A, Paper

Eric R. Bittner, Svitlana Zaster, Carlos Silva
Increasing [small pi]-conjugation length leads to a decrease in the threshold for polariton condensation in organic polymers.
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Single-molecule SERS detection of C60

Phys. Chem. Chem. Phys., 2012, 14,3219-3225
DOI: 10.1039/C2CP23853E, Paper

Camille G. Artur, Rowan Miller, Matthias Meyer, Eric C. Le Ru, Pablo G. Etchegoin
Individual C₆₀ isotopologues are observable by single-molecule Surface-Enhanced Raman Scattering (SERS).
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Aerobic oxidation of methanol to formic acid on Au20-: a theoretical study on the reaction mechanism

Phys. Chem. Chem. Phys., 2012, 14,3103-3111
DOI: 10.1039/C2CP23446G, Paper

Karan Bobuatong, Sangita Karanjit, Ryoichi Fukuda, Masahiro Ehara, Hidehiro Sakurai
The mechanism of aerobic oxidation of methanol to formic acid catalyzed by Au₂₀^- was theoretically investigated with full structure relaxation.
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First principles study of sulfuric acid anion adsorption on a Pt(111) electrode

Phys. Chem. Chem. Phys., 2012, 14,3208-3218
DOI: 10.1039/C2CP23172G, Paper

Ryosuke Jinnouchi, Tatsuya Hatanaka, Yu Morimoto, Masatoshi Osawa
Sulfate is the major adsorbate on a Pt(111) electrode in sulfuric acid solution, and experimental vibrational frequencies reported in the literature are assigned to those of sulfate.
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Tailoring the charge carrier dynamics in ZnO nanowires: the role of surface hole/electron traps

Phys. Chem. Chem. Phys., 2012, 14,3075-3082
DOI: 10.1039/C2CP23425D, Paper

Mingjie Li, Guichuan Xing, Lloyd Foong Nien Ah Qune, Guozhong Xing, Tom Wu, Cheng Hon Alfred Huan, Xinhai Zhang, Tze Chien Sum
New insights into the photoinduced charge transfer dynamics in ZnO nanowires suggest a strategy for tailoring the ultrafast carrier dynamics.
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Magneto-optical properties of Cd1-xMnxS nanoparticles: influences of magnetic doping, Mn2+ ions localization, and quantum confinement

Phys. Chem. Chem. Phys., 2012, 14,3248-3255
DOI: 10.1039/C2CP23492K, Paper

Ernesto S. Freitas Neto, Noelio O. Dantas, Sidney A. Lourenco, Marcio D. Teodoro, Gilmar E. Marques
Different behaviours between two groups of Cd_1-xMn_xS nanoparticles were explained by alteration of exchange interaction. Self-purification is the dominant mechanism that controls the doping in QDs.
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The enthalpies of vaporisation of ionic liquids: new measurements and predictions

Phys. Chem. Chem. Phys., 2012, 14,3181-3193
DOI: 10.1039/C2CP23705A, Paper

Alexey Deyko, Stephen G. Hessey, Peter Licence, Elena A. Chernikova, Vladimir G. Krasovskiy, Leonid M. Kustov, Robert G. Jones
Ionic liquid evaporation in ultra-high vacuum and detection of the cations by quadrupole mass spectrometry to determine the enthalpy of vaporisation.
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Theoretical studies of Pt-Ti nanoparticles for potential use as PEMFC electrocatalysts

Phys. Chem. Chem. Phys., 2012, 14,3134-3139
DOI: 10.1039/C2CP23430K, Paper

Paul C. Jennings, Bruno G. Pollet, Roy L. Johnston
DFT calculations indicate that Pt-Ti nanoparticles could exhibit improved catalytic properties over current Pt catalysts through slight reductions in Pt-OH and more significant reductions in Pt-CO binding energies.
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Electronic and magnetic properties of the two-dimensional C4H-type polymer with strain effects, intrinsic defects and foreign atom substitutions

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23494G, Paper

Yandong Ma, Ying Dai, Meng Guo, Chengwang Niu, Zhenkui Zhang, Baibiao Huang
The electronic and magnetic properties of a C₄H monolayer without and with strain-modifying, vacancy-doping, and nonmetal element doping are systematically investigated.
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Experimental observation of preferential solvation on a radical ion pair using MARY spectroscopy

Phys. Chem. Chem. Phys., 2012, 14,3155-3161
DOI: 10.1039/C2CP23858F, Paper

Kunal Pal, Daniel R. Kattnig, Gunter Grampp, Stephan Landgraf
Experimental manifestation of preferential solvation in heterogeneous systems using magnetic field dependent measurements on photo-excited systems (MARY spectroscopy).
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Kinetic model for supercritical water gasification of algae

Phys. Chem. Chem. Phys., 2012, 14,3140-3147
DOI: 10.1039/C2CP23792J, Paper

Qingqing Guan, Chaohai Wei, Phillip E. Savage
This kinetics model for algae gasification in supercritical water gives the yields of individual gases, even from different production pathways.
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In situ analysis of cisplatin binding to DNA: the effects of physiological ionic conditions

Phys. Chem. Chem. Phys., 2012, 14,3128-3133
DOI: 10.1039/C2CP23551J, Paper

Jin-Sung Park, Sook Ho Kim, Nam-Kyung Lee, Kyoung J. Lee, Seok-Cheol Hong
In situ verification of the existence of clinically inactive, mono-functional cisplatin adducts in a physiological level of carbonates.
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Low-temperature combustion chemistry of biofuels: pathways in the initial low-temperature (550 K-750 K) oxidation chemistry of isopentanol

Phys. Chem. Chem. Phys., 2012, 14,3112-3127
DOI: 10.1039/C2CP23248K, Paper

Oliver Welz, Judit Zador, John D. Savee, Martin Y. Ng, Giovanni Meloni, Ravi X. Fernandes, Leonid Sheps, Blake A. Simmons, Taek Soon Lee, David L. Osborn, Craig A. Taatjes
Synchrotron photoionization mass spectrometry studies on the low-temperature isopentanol oxidation give new insight into the oxidation chemistry of medium-chain alcohols.
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Gold on carbon: one billion catalysts under a single label

Phys. Chem. Chem. Phys., 2012, 14,2969-2978
DOI: 10.1039/C2CP23405J, Perspective

Laura Prati, Alberto Villa, Andrew R. Lupini, Gabriel M. Veith
A variety of structures and chemically modified surfaces are available for carbon supports, making supported gold nanoparticles extremely versatile catalysts.
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Efficient reduction of graphene oxide catalyzed by copper

Phys. Chem. Chem. Phys., 2012, 14,3083-3088
DOI: 10.1039/C2CP23187E, Paper

Yu-Chuan Lin, Keng-Ku Liu, Chih-Yu Wu, Chih-Wei Chu, Jacob Tse-Wei Wang, Chi-Te Liang, Lain-Jong Li
Copper thin films deposited on top of graphene oxide (GO) serve as an effective catalyst to reduce GO sheets in a diluted hydrogen environment at high temperature. The reduced GO sheets exhibit high effective field-effect hole mobility, up to 80 cm² V^-1 s^-1, and lower sheet resistance (13 k[capital Omega] [square]^-1).
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Slow complexation dynamics between linear short polyphosphates and polyallylamines: analogies with "layer-by-layer" deposits

Phys. Chem. Chem. Phys., 2012, 14,3048-3056
DOI: 10.1039/C2CP23570F, Paper

Nejla Cini, Tulay Tulun, Christian Blanck, Valerie Toniazzo, David Ruch, Gero Decher, Vincent Ball
The interaction between polyphosphates and poly(allylamines) leads to small aggregates whose size and zeta potential change slowly with time.
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Induced ferromagnetism in one-side semihydrogenated silicene and germanene

Phys. Chem. Chem. Phys., 2012, 14,3031-3036
DOI: 10.1039/C2CP23385A, Paper

Xin-Quan Wang, Han-Dong Li, Jian-Tao Wang
Semihydrogenation of silicene or germanene from only one side would lead to ferromagnetism.
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Prediction and characterization of a chalcogen-hydride interaction with metal hybrids as an electron donor in F2CS-HM and F2CSe-HM (M = Li, Na, BeH, MgH, MgCH3) complexes

Phys. Chem. Chem. Phys., 2012, 14,3025-3030
DOI: 10.1039/C2CP23664H, Paper

Qing-Zhong Li, Hui Qi, Ran Li, Xiao-Feng Liu, Wen-Zuo Li, Jian-Bo Cheng
The chalcogen-hydride interaction has been predicted and characterized in F₂CS-HM and F₂CSe-HM (M = Li, Na, BeH, MgH, MgCH₃) complexes with quantum chemical calculations.
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Size resolved infrared spectroscopy of Na(CH3OH)n (n = 4-7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron

Phys. Chem. Chem. Phys., 2012, 14,3004-3016
DOI: 10.1039/C2CP23301K, Paper

Richard M. Forck, Christoph C. Pradzynski, Sabine Wolff, Milan Oncak, Petr Slavicek, Thomas Zeuch
A new perspective for size selective spectroscopy with neutral clusters: sodium doping and IR modulation of ion signals.
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Improvement in the assessment of direct and facilitated ion transfers by electrochemically induced redox transformations of common molecular probes

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23184K, Paper

Min Zhou, Shiyu Gan, Lijie Zhong, Xiandui Dong, Jens Ulstrup, Dongxue Han, Li Niu
A proposed mechanism for facilitated ion transfer based on a thick organic film modified electrode.
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Dissociative electron attachment to Pt(PF3)4-a precursor for Focused Electron Beam Induced Processing (FEBIP)

Phys. Chem. Chem. Phys., 2012, 14,2979-2982
DOI: 10.1039/C2CP23268E, Communication

Olivier May, Dusan Kubala, Michael Allan
Pt(PF₃)₄, used as a precursor for electron-beam nanofabrication, is easily decomposed by slow electrons.
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Hydrogen reactivity on highly-hydroxylated TiO2(110) surfaces prepared via carboxylic acid adsorption and photolysis

Phys. Chem. Chem. Phys., 2012, 14,3066-3074
DOI: 10.1039/C1CP22515D, Paper

Y. Du, N. G. Petrik, N. A. Deskins, Z. Wang, M. A. Henderson, G. A. Kimmel, I. Lyubinetsky
Annealing of highly-hydroxylated TiO₂(110) surfaces leads to hydroxyl recombination and H₂O desorption rather than H diffusion into the bulk or H₂ desorption.
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Influence of a Charged Graphene Surface on the Orientation and Conformation of Covalently Attached Oligonucleotides: A Molecular Dynamics Study

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23540D, Paper

Martin Kabelac
Molecular dynamics (MD) simulations of single-stranded (ss) and double- stranded (ds) oligonucleotides anchored via an aliphatic linker to a graphene surface were performed in order to investigate the role of...
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Dielectric relaxation and ultrafast transient absorption spectroscopy of [C6mim]+[Tf2N]-/acetonitrile mixtures

Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23704K, Paper

Peter W. Lohse, Nils Bartels, Alexander Stoppa, Richard Buchner, Thomas Lenzer, Kawon Oum
The polarity and dynamics of [C₆mim]⁺[Tf₂N]^-/acetonitrile mixtures are studied by a combination of dielectric relaxation spectroscopy and ultrafast transient absorption techniques.
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Heterogeneous reactivity of chlorine atoms with ammonium sulphate and ammonium nitrate particles

Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23455F, Paper

Raluca Ciuraru, Sylvie Gosselin, Nicolas Visez, Denis PETITPREZ
This is an Accepted Manuscript, which has been through the RSC Publishing peer review process and has been accepted for publication. Accepted manuscripts are published online shortly after acceptance. This version of the article will be replaced by the fully edited, formatted and proof read Advance Article as soon as this is available.
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