PCCP Articles

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High quality research in physical chemistry, chemical physics and biophysical chemistry.

Advance Articles for Physical Chemistry Chemical Physics

First published on the web: 20�November�2009

Light induced multiphase chemistry of gas-phase ozone on aqueous pyruvic and oxalic acids
I. Grgi, L. I. Nieto-Gligorovski, S. Net, B. Temime-Roussel, S. Gligorovski and H. Wortham,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914377g

Observation of the dynamics of clusters in D-glucose with the use of dielectric spectroscopy
K. Kaminski, E. Kaminska, K. Adrjanowicz, Z. Wojnarowska, P. Wlodarczyk, K. Grzybowska, M. Dulski, R. Wrzalik and M. Paluch,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916699h

Reversibility and isotope effect of the calorimetric glass liquid transition of low-density amorphous ice
Michael S. Elsaesser, Katrin Winkel, Erwin Mayer and Thomas Loerting,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917662d

Structure and water dynamics of aqueous peptide solutions in the presence of co-solvents
Cecile Malardier-Jugroot, Daniel T. Bowron, Alan K. Soper, Margaret E. Johnson and Teresa Head-Gordon,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915346b

Effects of co-solvents on peptide hydration water structure and dynamics
Margaret E. Johnson, Cecile Malardier-Jugroot and Teresa Head-Gordon,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915888j

Phase transition in substrate-supported molybdenum nanoparticles: a molecular dynamics study
Yasushi Shibuta and Toshio Suzuki,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b919869e

First published on the web: 19�November�2009

The role of Cu on the reduction behavior and surface properties of Fe-based Fischer�Tropsch catalysts
Emiel de Smit, Frank M. F. de Groot, Raoul Blume, Michael H�vecker, Axel Knop-Gericke and Bert M. Weckhuysen,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b920256k

Mercury dications: linear form is more stable than aromatic ring
Tibor H�ltzl, Minh Tho Nguyen and Tam�s Veszpr�mi,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916847h

DFB laser action in a flexible fully plastic multilayer
Francesco Scotognella, Angelo Monguzzi, Francesco Meinardi and Riccardo Tubino,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917630f

Ab initio molecular dynamics study of the hydration of Li⁺, Na⁺ and K⁺ in a montmorillonite model. Influence of isomorphic substitution
Pierre Mignon, Piero Ugliengo, Mariona Sodupe and Eduardo R. Hernandez,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915689e

Phase transition kinetics in Langmuir and spin-coated polydiacetylene films
Yevgeniy Lifshitz, Alexander Upcher, Olga Shusterman, Baruch Horovitz, Amir Berman and Yuval Golan,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915527a

First published on the web: 18�November�2009

The influence of rotational diffusion on transient anisotropy in ultrafast experiments
Oliver Schalk and Andreas N. Unterreiner,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b913360g

Derivatives of cysteine related to the thiosulfate metabolism of sulfur bacteria by the multi-enzyme complex Sox�studied by B3LYP-PCM and G3X(MP2) calculations
Ralf Steudel and Yana Steudel,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917569p

Nonlinear hopping transport in ring systems and open channels
Mario Einax, Martin K�rner, Philipp Maass and Abraham Nitzan,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916827c

Double layer, diluent and anode effects upon the electrodeposition of aluminium from chloroaluminate based ionic liquids
Andrew P. Abbott, Fulian Qiu, Hadi M. A. Abood, M. Rostom Ali and Karl S. Ryder,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917351j

First published on the web: 17�November�2009

A proton NMR relaxation study of water dynamics in bovine serum albumin nanoparticles
Monica Belotti, Andrea Martinelli, Raffaella Gianferri and Elvino Brosio,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b911433e

Folding oligomers of difluorinated thienylfurans: a DFT study
Rub�n D. Parra,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916415d

Ab initio study of oxygen reduction mechanism at Pt₄ cluster
Ata Roudgar, Michael Eikerling and Rutger van Santen,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914570b

First published on the web: 16�November�2009

Fast optical vapour sensing by Bloch surface waves on porous silicon membranes
Francesco Michelotti, Beniamino Sciacca, Lorenzo Dominici, Marzia Quaglio, Emiliano Descrovi, Fabrizio Giorgis and Francesco Geobaldo,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914280k

Reaction pathways for hydrogen desorption from magnesium hydride/hydroxide composites: bulk and interface effects
F. Leardini, J. R. Ares, J. Bodega, J. F. Fern�ndez, I. J. Ferrer and C. S�nchez,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b912964b

The detailed balance limit of photochemical energy conversion
Benjamin P. Fingerhut, Wolfgang Zinth and Regina de Vivie-Riedle,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914552d

Theoretical study of H₂ splitting and storage by boron�nitrogen-based systems: a bimolecular case and some qualitative aspects
Pekka Pyykk� and Cong Wang,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917840f

Heterogeneous electron transfer kinetics and electrocatalytic behaviour of mixed self-assembled ferrocenes and SWCNT layers
Duduzile Nkosi, Jeseelan Pillay, Kenneth I. Ozoemena, Khalid Nouneh and Munetaka Oyama,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b918754e

Adjustment of the bioresistivity by electron irradiation: self-assembled monolayers of oligo(ethyleneglycol)-terminated alkanethiols with embedded cleavable group
Simone Krakert, Nirmalya Ballav, Michael Zharnikov and Andreas Terfort,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915036f

A DFT periodic study on the interaction between O₂ and cation exchanged chabazite MCHA (M = H⁺, Na⁺ or Cu⁺): effects in the triplet�singlet energy gap
Yoana P�rez-Badell, Xavier Solans-Monfort, Mariona Sodupe and Luis A. Montero,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914699g

Self-assembled structures formed by a wedge-shaped molecule in 2D and 3D: the role of flexible side chains and polar head groups
Xiaomin Zhu, Ahmed Mourran, Uwe Beginn, Martin M�ller, Denis V. Anokhin and Dimitri A. Ivanov,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b918365e

Transverse electric field modulated tunneling magnetoresistance in a DNA molecular device
Da-wei Kang, Zhen Qu, Hong Jiang and Shi-jie Xie,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917050b

First published on the web: 13�November�2009

The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity
Jason W. Traer and Gillian R. Goward,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917360a

Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals
Ganglong Cui, Weihai Fang and Weitao Yang,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916688b

Synthesis and transverse electromechanical characterization of single crystalline ZnO nanoleaves
Ya Yang, Qingliang Liao, Junjie Qi, Wen Guo and Yue Zhang,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b918326d

Tracking the formation of cobalt substituted ALPO-5 using simultaneous in situ X-ray diffraction and X-ray absorption spectroscopy techniques
Kerry Simmance, Gopinathan Sankar, Robert G. Bell, Carmelo Prestipino and Wouter van Beek,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b920245e

EXAFS and XRD characterization of palladium sorbents for high temperature mercury capture from fuel gas
Stephen Poulston, Timothy I. Hyde, Hugh Hamilton, Olivier Mathon, Carmelo Prestipino, Gopinathan Sankar and Andrew W. J. Smith,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b911941h

Phase behaviour and conductivity study on multi-component mixtures for electrodeposition in supercritical fluids
Philip N. Bartlett, David C. Cook, Michael W. George, Jie Ke, William Levason, Gillian Reid, Wenta Su and Wenjian Zhang,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b918981e

First published on the web: 12�November�2009

RGD tripeptide onto perfect and grooved rutile surfaces in aqueous solution: adsorption behaviors and dynamics
Mingjun Chen, Chunya Wu, Daiping Song and Kai Li,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917919d

Electron transfer dynamics across self-assembled N-(2-mercaptoethyl) octadecanamide/mycolic acid layers: impedimetric insights into the structural integrity and interaction with anti-mycolic acid antibodies
Kenneth I. Ozoemena, Nsovo S. Mathebula, Jeseelan Pillay, Gianna Toschi and Jan A. Verschoor,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915930d

Influence of phase separating lipids on supported lipid bilayer formation at SiO₂ surfaces
Maria Sundh, Sofia Svedhem and Duncan S. Sutherland,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b912598a

Experimental and theoretical characterization of molecular complexes formed between OCS and XY molecules (X, Y = F, Cl and Br) and their role in photochemical matrix reactions
A. Lorena Picone, Carlos O. Della V�dova, Helge Willner, Anthony J. Downs and Rosana M. Romano,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914862k

Screening of pairs of ions dissolved in ionic liquids
R. M. Lynden-Bell,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916987c

Processing and characterisation of Mo₆S₂I₈ nanowires
Manuel Schnabel, Rebecca J. Nicholls, Christoph G. Salzmann, Damjan Vengust, Dragan Mihailovic, Peter D. Nellist and Valeria Nicolosi,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916383b

On the nature of dense CO adlayers on fcc(100) surfaces: a kinetic Monte Carlo study
C. G. M. Hermse, M. M. M. Jansen, A. P. van Bavel, J. J. Lukkien, R. A. van Santen and A. P. J. Jansen,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b911322c

In situ ATR-FTIR study of oxygen reduction at the Pt/Nafion interface
K. Kunimatsu, T. Yoda, D. A. Tryk, H. Uchida and M. Watanabe,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917306d

Characterization of Fe sites in Fe-zeolites by FTIR spectroscopy of adsorbed NO: are the spectra obtained in static vacuum and dynamic flow set-ups comparable?
Gloria Berlier, Carlo Lamberti, Micka�l Rivallan and Guido Mul,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917646m

Solvent polarity effect on intramolecular electron transfer in a corrole�naphthalene bisimide dyad
Lucia Flamigni, Dagmara Wyrostek, Roman Voloshchuk and Daniel T. Gryko,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916525h

First published on the web: 11�November�2009

Measuring the three-phase contact angle of nanoparticles at fluid interfaces
Luben N. Arnaudov, Olivier J. Cayre, Martien A. Cohen Stuart, Simeon D. Stoyanov and Vesselin N. Paunov,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917353f

Electrochemical chlorine evolution at rutile oxide (110) surfaces
Heine A. Hansen, Isabela C. Man, Felix Studt, Frank Abild-Pedersen, Thomas Bligaard and Jan Rossmeisl,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917459a

Endohedral metallofullerenes in self-assembled monolayers
Maria del Carmen Gimenez-Lopez, Jules A. Gardener, Adam Q. Shaw, Agnieszka Iwasiewicz-Wabnig, Kyriakos Porfyrakis, Claire Balmer, Geraldine Dantelle, Maria Hadjipanayi, Alison Crossley, Neil R. Champness, Martin R. Castell, G. Andrew D. Briggs and Andrei N. Khlobystov,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915170b

Linear and nonlinear optical properties of triphenylamine-functionalized C₆₀: insights from theory and experiment
Robert Zaleny, Oleksandr Loboda, K. Iliopoulos, G. Chatzikyriakos, Stelios Couris, Georgios Rotas, Nikos Tagmatarchis, Aggelos Avramopoulos and Manthos G. Papadopoulos,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917825b

Photochemical fabrication of silver nanostructures at the solid�liquid interface using a recyclable photosensitized reduction process
Masanori Sakamoto, Sung Sik Kim, Hirotoshi Furusho and Tetsuro Majima,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917981j

First published on the web: 10�November�2009

First-principles investigations of Ti-substituted hydroxyapatite electronic structure
Shuxia Yin and Donald E. Ellis,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915171k

Dealloying to nanoporous Au/Pt alloys and their structure sensitive electrocatalytic properties
Caixia Xu, Rongyue Wang, Mingwei Chen, Yan Zhang and Yi Ding,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917788d

Interplay of slow bath fluctuations and energy transfer in 2D spectroscopy of the FMO light-harvesting complex: benchmarking of simulation protocols
Benoit Palmieri, Darius Abramavicius and Shaul Mukamel,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916723d

Effect of annealing on the electronic structure of poly(3-hexylthiophene) thin film
Kaname Kanai, Takahiro Miyazaki, Hiroyuki Suzuki, Mina Inaba, Yukio Ouchi and Kazuhiko Seki,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914100f

Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions
Maykel Leonardo Gonz�lez-Mart�nez, Laurent Bonnet, Pascal Larr�garay and Jean-Claude Rayez,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917292k

First published on the web: 09�November�2009

Thermodynamics of nano- and macrocrystalline anatase using cell voltage measurements
Palani Balaya and Joachim Maier,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b910820c

Valence electron energy-loss spectroscopy of silicon negative electrodes for lithium batteries
Julien Danet, Thierry Brousse, Karsten Rasim, Dominique Guyomard and Philippe Moreau,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915245h

The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
Ryan P. Steele, Robert A. DiStasio Jr, Martin Head-Gordon, Yan Li and Giulia Galli,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b902194a

Enhancing the interactions between neutral molecular tweezers and anions
Jose M. Hermida-Ram�n, Marcos Mandado, Marta S�nchez-Lozano and Carlos M. Est�vez,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915483c

Spectroscopic characterization of Fe-doped synthetic chrysotile by EPR, DRS and magnetic susceptibility measurements
Elena Borghi, Manlio Occhiuzzi, Elisabetta Foresti, Isidoro Giorgio Lesci and Norberto Roveri,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915182f

Pseudorotation in pyrrolidine: rotational coherence spectroscopy and ab initio calculations of a large amplitude intramolecular motion
Maksim Kunitski, Christoph Riehn, Victor V. Matylitsky, Pilarisetty Tarakeshwar and Bernhard Brutschy,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917362e

First published on the web: 07�November�2009

Manipulating the growth of aqueous semiconductor nanocrystals through amine-promoted kinetic process
Jishu Han, Hao Zhang, Haizhu Sun, Ding Zhou and Bai Yang,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b919655b

Resolving ligand hyperfine couplings of type 1 and 2 Cu(II) in ascorbate oxidase by high field pulse EPR correlation spectroscopy
Alexey Potapov, Israel Pecht and Daniella Goldfarb,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b919069d

A bifunctional strategy towards experimentally (synthetically) attainable molecules with planar tetracoordinate carbons
Yan-Bo Wu, Jin-Liang Jiang, Hua Li, Zhongfang Chen and Zhi-Xiang Wang,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916594k

Empirically corrected DFT and semi-empirical methods for non-bonding interactions
Michael E. Foster and Karl Sohlberg,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b912859j

Selective removal of acetylenes from olefin mixtures through specific physicochemical interactions of ionic liquids with acetylenes
Jung Min Lee, Jelliarko Palgunadi, Jin Hyung Kim, Srun Jung, Young-seop Choi, Minserk Cheong and Hoon Sik Kim,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915989d

NMR tensors in planar hydrocarbons of increasing size
Suvi Ik�l�inen, Perttu Lantto, Pekka Manninen and Juha Vaara,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b919860a

Towards understanding of shape formation mechanism of mesoporous silica particles
Dmytro O. Volkov, James Benson, Yaroslav Y. Kievsky and Igor Sokolov,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917424a

Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interface
Jing-Bo Wang, Jian-Yi Ma and Xiang-Yuan Li,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914652k

A UV-Vis micro-spectroscopic study to rationalize the influence of Cl^-(aq) on the formation of different Pd macro-distributions on -Al₂O₃ catalyst bodies
L. Espinosa-Alonso, K. P. de Jong and B. M Weckhuysen,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915753k

Virial coefficients and equation of state of the penetrable sphere model
Linda Viererblov�, Ji� Kolafa, Stanislav Lab�k and Anatol Malijevsk�,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917204a

The influence of alkaline earth ions on the structural organization of acetone probed by the noncoincidence effect of the (CO) band: experimental and quantum chemical results
Maria Grazia Giorgini, Hajime Torii and Maurizio Musso,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b912164a

Probing the calcium and sodium local environment in bones and teeth using multinuclear solid state NMR and X-ray absorption spectroscopy
Danielle Laurencin, Alan Wong, Wojciech Chrzanowski, Jonathan C. Knowles, Dong Qiu, David M. Pickup, Robert J. Newport, Zhehong Gan, Melinda J. Duer and Mark E. Smith,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915708e

A sublattice-model isotherm for the competitive coadsorption of hydrogen and bromide on a Pt(100) electrode
N. Garcia-Araez and M. T. M Koper,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b912091b

Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte
Jenel Vatamanu, Oleg Borodin and Grant D. Smith,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917592j

First published on the web: 06�November�2009

Re-dissolution and de-compaction of DNA�cationic surfactant complexes using non-ionic surfactants
Conrad P. Corbyn, Paul D. I. Fletcher, Rabia Gemici, Rita S. Dias and Maria G. Miguel,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916116c

Molecular recognition in the gas phase: benzocaine�phenol as a model of anaesthetic�receptor interaction
Edurne Aguado, Iker Le�n, Emilio J. Cocinero, Alberto Lesarri, Jos� A. Fern�ndez and Fernando Casta�o,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915325j

Principal component analysis of potential energy surfaces of large clusters: allowing the practical calculation of the master equation
Nima Shariat Panahi and R. S. Berry,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913802a

A multi-technique approach to the analysis of SAMs of aromatic thiols on copper
Fabrizio Caprioli, Marco Beccari, Andrea Martinelli, Valeria Di Castro and Franco Decker,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b911834a

Electron attachment and electron ionization of acetic acid clusters embedded in helium nanodroplets
F. Ferreira da Silva, S. Jaksch, G. Martins, H. M. Dang, M. Dampc, S. Denifl, T. D. M�rk, P. Lim�o-Vieira, J. Liu, S. Yang, A. M. Ellis and P. Scheier,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b918210a

Mass spectrometry and beam deflection studies of tin�lead nanoalloy clusters
S. Heiles, S. Sch�fer and R. Sch�fer,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917206h

The role of the methyl group in stabilising the weak N�H hydrogen bond in the 4-fluorotoluene�ammonia complex
Matthew P. Gosling, Igor Pugliesi and Martin C. R. Cockett,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916815j

Carotenoids can act as antioxidants by oxidizing the superoxide radical anion
Annia Galano, Rubicelia Vargas and Ana Mart�nez,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917636e

Electron spin relaxation at low field
Per-Olof Westlund and H�kan Wennerstr�m,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b916999g

First published on the web: 05�November�2009

Kinetic model of the electrochemical oxidation of graphitic carbon in acidic environments
Kevin G. Gallagher and Thomas F. Fuller,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915478g

Molecular dynamics simulation of nanoconfined glycerol
R. Busselez, R. Lefort, Q. Ji, F. Affouard and D. Morineau,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b911859d

XPS study of ruthenium tris-bipyridine electrografted from diazonium salt derivative on microcrystalline boron doped diamond
Charles Agn�s, Jean-Charles Arnault, Franck Omn�s, Bruno Jousselme, Martial Billon, G�rard Bidan and Pascal Mailley,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b912468c

Manipulation and characterisation of accumulation and coarse mode aerosol particles using a Bessel beam trap
Helena Meresman, Jon B. Wills, Michael Summers, David McGloin and Jonathan P. Reid,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914165k

On the low volatility of cyclic esters: an infrared spectroscopy comparison between dimers of -butyrolactone and methyl propionate
Susanne Hesse and Martin A. Suhm,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915419a

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density
Filippo Lipparini, Giovanni Scalmani and Benedetta Mennucci,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915898g

Impact of vibrational excitation on the kinetics of a nascent ketene
Thomas Schmierer, Wolfgang J. Schreier, Florian O. Koller, Tobias E. Schrader and Peter Gilch,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915451e

Integral and differential cross sections for the S(¹D)+HD reaction employing the ground adiabatic electronic state
H. Yang, K.-L. Han, G. C. Schatz, S.-H. Lee, K. Liu, S. C. Smith and M. Hankel,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b917972k

The OH + D₂ HOD + D angle�velocity distribution: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at E_T = 0.28 eV
Jos� Daniel Sierra, Rodrigo Mart�nez, Jordi Hernando and Miguel Gonz�lez,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915297k

First published on the web: 04�November�2009

Similarity between the kinetic parameters of the buffer-mediated proton exchange reaction of a xanthenic derivative in its ground- and excited-state
Jose M. Paredes, Angel Orte, Luis Crovetto, Jose M. Alvarez-Pez, Ramon Rios, Maria J. Ruedas-Rama and Eva M. Talavera,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917333c

First published on the web: 03�November�2009

A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni₃Pd alloy
F. Cinquini, F. Delbecq and P. Sautet,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914418h

On the efficiency limit of triplet�triplet annihilation for photochemical upconversion
Yuen Yap Cheng, Tony Khoury, Rapha�l G. C. R. Clady, Murad J. Y. Tayebjee, N. J. Ekins-Daukes, Maxwell J. Crossley and Timothy W. Schmidt,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b913243k

First published on the web: 02�November�2009

Gas phase folding of an (Ala)₄ neutral peptide chain: spectroscopic evidence for the formation of a -hairpin H-bonding pattern
Eric Gloaguen, Rodolphe Pollet, Fran�ois Piuzzi, Benjamin Tardivel and Michel Mons,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b918670k

Mechanism of electro-oxidation of carbon monoxide on stepped platinum electrodes in alkaline media: a chronoamperometric and kinetic modeling study
Gonzalo Garc�a and Marc T. M. Koper,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914013a

First published on the web: 30�October�2009

Photoinduced short-range electron transfer in DNA with fluorescent DNA bases: lessons from ethidium and thiazole orange as charge donors
Christa Prunkl, Sina Berndl, Claudia Wanninger-Wei�, Janez Barbaric and Hans-Achim Wagenknecht,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914487k

Electronic structure of disjoint diradical 4,4-bis(1,2,3,5-dithiadiazolyl) thin films
Kaname Kanai, Hiroyuki Yoshida, Yukiko Noda, Akito Iwasaki, Rie Suizu, Junya Tsutumi, Hiroki Imabayashi, Yukio Ouchi, Naoki Sato, Kazuhiko Seki and Kunio Awaga,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916396d

First published on the web: 29�October�2009

Microporous carbon coated silicon core/shell nanocomposite via in situ polymerization for advanced Li-ion battery anode material
Pengfei Gao, Jianwei Fu, Jun Yang, Rongguan Lv, Jiulin Wang, Yanna Nuli and Xiaozhen Tang,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914959g

Computational identification of a metal organic framework for high selectivity membrane-based CO₂/CH₄ separations: Cu(hfipbb)(H₂hfipbb)_0.5
Taku Watanabe, Seda Keskin, Sankar Nair and David S. Sholl,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b918254n

Influence of salt on assembly and compression of PDADMAC/PSSMA polyelectrolyte multilayers
Xiao Gong and Changyou Gao,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915335g

First published on the web: 28�October�2009

Theoretical study of solvent effect on one- and two-photon absorption properties of starburst DCM derivatives
Yang Zhao, Ai-Min Ren, Ji-Kang Feng, Xin Zhou, Xi-Cheng Ai and Wen-Jie Su,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b908415k

First published on the web: 27�October�2009

Impedance spectra of mixed conductors: a 2D study of ceria
Francesco Ciucci, Yong Hao and David G. Goodwin,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b907740e

Pathways for hydrogen bond switching in a tetrameric methanol cluster
Massimo Mella and Kenneth D. M. Harris,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b911556k

A detailed comparison of centrifugal sudden and J-shift estimates of the reactive properties of the N + N₂ reaction
Ernesto Garcia, Carlos S�nchez, Amaia Saracibar, Antonio Lagan� and Dimitris Skouteris,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915409d

First published on the web: 26�October�2009

Graph�topological approach to magnetic properties of benzenoid hydrocarbons
Arkadiusz Ciesielski, Tadeusz M. Krygowski, Micha K. Cyraski, Micha A. Dobrowolski and Jun-ichi Aihara,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913895a

Low temperature behavior of thermodynamic perturbation theory
Shiqi Zhou and J. R. Solana,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916373e

First published on the web: 22�October�2009

Amplified spontaneous emission from opal photonic crystals engineered with structural defects
Francesco Di Stasio, Luca Berti, Martin Burger, Franco Marabelli, Samuele Gardin, Tiziano Dainese, Raffaella Signorini, Renato Bozio and Davide Comoretto,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b910734g

Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding
David Chiche, C�line Chizallet, Olivier Durupthy, Corinne Chan�ac, Renaud Revel, Pascal Raybaud and Jean-Pierre Jolivet,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914062j

First published on the web: 21�October�2009

Substituent effects on the aromaticity of carbocyclic five-membered rings
Mercedes Alonso and Bernardo Herrad�n,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917343a

Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface
Nicola Gaston, Dirk Andrae, Beate Paulus, Ulrich Wedig and Martin Jansen,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b915967c

Valence shell electronic spectroscopy of isoprene studied by theoretical calculations and by electron scattering, photoelectron, and absolute photoabsorption measurements
G. Martins, A. M. Ferreira-Rodrigues, F. N. Rodrigues, G. G. B. de Souza, N. J. Mason, S. Eden, D. Duflot, J.-P. Flament, S. V. Hoffmann, J. Delwiche, M.-J. Hubin-Franskin and P. Lim�o-Vieira,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916620c

Molecular dynamics simulations of polystyrene brushes in dry conditions and in toluene solution
P. Tr�skelin, T. L. Kuhl and R. Faller,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b911311h

On the stability of X₂NO radicals (X = F, Cl, Br, I)
Cristina Puzzarini and Vincenzo Barone,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b917446j

Resonance Raman spectra of -carotene in solution and in photosystems revisited: an experimental and theoretical study
Norman Tschirner, Matthias Schenderlein, Katharina Brose, Eberhard Schlodder, Maria Andrea Mroginski, Christian Thomsen and Peter Hildebrandt,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b917341b

Electronically excited states of protonated aromatic molecules: benzaldehyde
I. Alata, R. Omidyan, C. Dedonder-Lardeux, M. Broquier and C. Jouvet,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913422k

X-Ray reflectometry studies on the effect of water on the surface structure of [C₄mpyr][NTf₂] ionic liquid
Y. Lauw, M. D. Horne, T. Rodopoulos, N. A. S. Webster, B. Minofar and A. Nelson,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916046a

First published on the web: 20�October�2009

A computational study of the nuclear magnetic resonance parameters for double proton exchange pathways in the formamide�formic acid and formamide�formamidine complexes
Hubert Cybulski and Joanna Sadlej,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913947h

What are the factors that control non-aqueous/AOT/n-heptane reverse micelle sizes? A dynamic light scattering study
R. Dario Falcone, Juana J. Silber and N. Mariano Correa,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b917197e

Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces
Daniel J. Cole, Mike C. Payne and Lucio Colombi Ciacchi,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b816125a

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells
Tangui Le Bahers, Thierry Pauport�, Giovanni Scalmani, Carlo Adamo and Ilaria Ciofini,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914626a

Spin-Peierls transition in low-dimensional quantum spin systems: a Greens function approach
L. J. Ding, K. L. Yao and H. H. Fu,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913654a

Silver nanoparticles behave as hydrophobic solutes towards the liquid water structure in the interaction shell. A Raman study in the O�H stretching region
Rosario Sergio Cataliotti, Francesco Aliotta and Rosa Ponterio,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915317a

Mg-25 ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds
Peter J. Pallister, Igor L. Moudrakovski and John A. Ripmeester,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916076k

Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk
C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger and L. Delle Site,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b917803c

Cooperativity of -stacking and hydrogen bonding interactions and substituent effects on X-benpyrH�F complexes
Ali Ebrahimi, Mostafa Habibi, Razieh Sadat Neyband and Ali Reza Gholipour,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b912419e

A -stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation
Mridula Guin, G. Naresh Patwari, S. Karthikeyan and Kwang S. Kim,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b911640k

A quantum mechanical study of TiCl₃ , and crystal phases: geometry, electronic structure and magnetism
L. Sementa, M. DAmore, V. Barone, V. Busico and M. Causa,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b917013h

The role of interstitial H₂ in hydrogen diffusion in light metal borohydrides
Shiqiang Hao and David S. Sholl,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b917804j

Adsorption�desorption and photocatalytic properties of inorganic�organic hybrid cadmium thiosulfate compounds
Avijit Kumar Paul, Giridhar Madras and Srinivasan Natarajan,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913407g

Diffusion coefficients and local structure in basic molten fluorides: in situ NMR measurements and molecular dynamics simulations
Vincent Sarou-Kanian, Anne-Laure Rollet, Mathieu Salanne, Christian Simon, Catherine Bessada and Paul A. Madden,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b912532a

In situ STM investigation of the lithium underpotential deposition on Au(111) in the air- and water-stable ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide
L. H. S. Gasparotto, N. Borisenko, N. Bocchi, S. Zein El Abedin and F. Endres,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916809e

First published on the web: 19�October�2009

Directed assembly of Au and Fe nanoparticles on a TiO_x/Pt(111) ultrathin template: the role of oxygen affinity
Emanuele Cavaliere, Iskandar Kholmanov, Luca Gavioli, Francesco Sedona, Stefano Agnoli, Gaetano Granozzi, Giovanni Barcaro and Alessandro Fortunelli,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915641k

Temperature evolution of structure and bonding of formic acid and formate on fully oxidized and highly reduced CeO₂(111)
Wesley O. Gordon, Ye Xu, David R. Mullins and Steven H. Overbury,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913310k

LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst
Alex J. W. Thom, Eric J. Sundstrom and Martin Head-Gordon,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915364k

First published on the web: 16�October�2009

Redox-induced partner radical formation and its dynamic balance with radical dimer in cucurbit[8]uril
Tongyan Zhang, Shiguo Sun, Fengyu Liu, Jiangli Fan, Yi Pang, Licheng Sun and Xiaojun Peng,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b916591f

Theoretical analysis of carbon nanotube wetting in polystyrene nanocomposites
Gregory Van Lier, Guy Van Assche, Hans E. Miltner, Nadia Grossiord, Cor E. Koning, Paul Geerlings and Bruno Van Mele,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b912991j

First published on the web: 15�October�2009

Equation of state for hard-sphere fluids offering accurate virial coefficients
Jianxiang Tian, Hua Jiang, Yuanxing Gui and A. Mulero,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915002a

The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces
Part I. A single Cu atom on the polar surfaces of ZnO
Ilka Schmitt, Karin Fink and Volker Staemmler,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b907843f

First published on the web: 14�October�2009

Influence of flocculation and coalescence on the evolution of the average radius of an O/W emulsion. Is a linear slope of ³vs. t an unmistakable signature of Ostwald ripening?
German Urbina-Villalba, Ana Forgiarini, Kareem Rahn and Aileen Lozs�n,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915470a

First published on the web: 13�October�2009

Prediction and characterization of the single-electron sodium bond complexes Y�CNa�H [Y = H₃, H₃CH₂, (H₃C)₂H and (H₃C)₃]
Li Zhi-Feng, Zhu Yuan-Cheng and Li Hui-Xue,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913363a

First published on the web: 12�October�2009

Interaction of internally mixed aerosols with light
Naama Lang-Yona, Ali Abo-Riziq, Carynelisa Erlick, Enrico Segre, Miri Trainic and Yinon Rudich,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b913176k

First published on the web: 30�September�2009

Fischer-Tropsch synthesis of liquid fuels: learning lessons from homogeneous catalysis
Oliver R. Inderwildi, David A. King and Stephen J. Jenkins,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b915696h

First published on the web: 25�September�2009

Low temperature rate coefficients for reactions of the butadiynyl radical, C₄H, with various hydrocarbons. Part I: reactions with alkanes (CH₄, C₂H₆, C₃H₈, C₄H₁₀)
Coralie Berteloite, S�bastien D. Le Picard, Nadia Balucani, Andr� Canosa and Ian R. Sims,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b907154g

Enhanced dihydrogen adsorption in symmetry-lowered metal�porphyrin-containing frameworks
Yong-Hyun Kim, Y. Y. Sun, Woon Ih Choi, Joongoo Kang and S. B. Zhang,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913711d

First published on the web: 23�September�2009

Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation
Jun Liu, Liqun Zhang, Dapeng Cao and Wenchuan Wang,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913511a

First published on the web: 16�September�2009

Size control and immobilization of gold nanoparticles stabilized in an ionic liquid on glass substrates for plasmonic applications
Tatsuya Kameyama, Yumi Ohno, Takashi Kurimoto, Ken-ichi Okazaki, Taro Uematsu, Susumu Kuwabata and Tsukasa Torimoto,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b914230d

First published on the web: 10�September�2009

Lanthanide ions as spectral converters for solar cells
Bryan M. van der Ende, Linda Aarts and Andries Meijerink,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b913877c

First published on the web: 07�September�2009

Supramolecular nanoarchitectures for light energy conversion
Taku Hasobe,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b910564f

First published on the web: 02�September�2009

Para-hydrogen induced polarization in multi-spin systems studied at variable magnetic field
S. E. Korchak, K. L. Ivanov, A. V. Yurkovskaya and H.-M. Vieth,� Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b914188j

First published on the web: 05�August�2009

Plasma electrochemistry in ionic liquids: deposition of copper nanoparticles
M. Brettholle, O. H�fft, L. Klarh�fer, S. Mathes, W. Maus-Friedrichs, S. Zein El Abedin, S. Krischok, J. Janek and F. Endres,� Phys. Chem. Chem. Phys., 2010
DOI: 10.1039/b906567a

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