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Front cover
Phys. Chem. Chem. Phys., 2014, 16, 13543 DOI:10.1039/C4CP90082K
Inside front cover
Phys. Chem. Chem. Phys., 2014, 16, 13544 DOI:10.1039/C4CP90083A
Front/Back Matter
Contents list
Phys. Chem. Chem. Phys., 2014, 16, 13545 DOI:10.1039/C4CP90085E
Editorial
Electrocatalysis
Marc T. M. Koper and Yasuhiro Iwasawa
Phys. Chem. Chem. Phys., 2014, 16, 13567 DOI:10.1039/C4CP90068E
Perspectives
Nanostructured carbon-based cathode catalysts for nonaqueous lithium–oxygen batteries
Qing Li, Ruiguo Cao, Jaephil Cho and Gang Wu
Phys. Chem. Chem. Phys., 2014, 16, 13568 DOI:10.1039/C4CP00225C
Electrocatalysis on gold
Paramaconi Rodriguez and Marc T. M. Koper
Phys. Chem. Chem. Phys., 2014, 16, 13583 DOI:10.1039/C4CP00394B
Communications
Electrocatalysis of hydrogen peroxide reactions on perovskite oxides: experiment versus kinetic modeling
T. Poux, A. Bonnefont, A. Ryabova, G. Kéranguéven, G. A. Tsirlina and E. R. Savinova
Phys. Chem. Chem. Phys., 2014, 16, 13595 DOI:10.1039/C4CP00341A
Alkaline O2 reduction on oxide-derived Au: high activity and 4e− selectivity without (100) facets
Xiaoquan Min, Yihong Chen and Matthew W. Kanan
Phys. Chem. Chem. Phys., 2014, 16, 13601 DOI:10.1039/C4CP01337A
Engineering self-assembled N-doped graphene–carbon nanotube composites towards efficient oxygen reduction electrocatalysts
Yun Zhang, Wen-Jie Jiang, Xing Zhang, Lin Guo, Jin-Song Hu, Zidong Wei and Li-Jun Wan
Phys. Chem. Chem. Phys., 2014, 16, 13605 DOI:10.1039/C4CP00757C
Papers
Effect of ordering of PtCu3 nanoparticle structure on the activity and stability for the oxygen reduction reaction
Nejc Hodnik, Chinnaiah Jeyabharathi, Josef C. Meier, Alexander Kostka, Kanala L. Phani, Aleksander Rečnik, Marjan Bele, Stanko Hočevar, Miran Gaberšček and Karl J. J. Mayrhofer
Phys. Chem. Chem. Phys., 2014, 16, 13610 DOI:10.1039/C4CP00585F
Formic acid electrooxidation on thallium-decorated shape-controlled platinum nanoparticles: an improvement in electrocatalytic activity
Carlos Busó-Rogero, Juan V. Perales-Rondón, Manuel J. S. Farias, Francisco J. Vidal-Iglesias, Jose Solla-Gullon, Enrique Herrero and Juan M. Feliu
Phys. Chem. Chem. Phys., 2014, 16, 13616 DOI:10.1039/C4CP00304G
Elucidating the activity of stepped Pt single crystals for oxygen reduction
Aliaksandr S. Bandarenka, Heine A. Hansen, Jan Rossmeisl and Ifan E. L. Stephens
Phys. Chem. Chem. Phys., 2014, 16, 13625 DOI:10.1039/C4CP00260A
Halide adsorption on close-packed metal electrodes
Tanglaw Roman, Florian Gossenberger, Katrin Forster-Tonigold and Axel Groß
Phys. Chem. Chem. Phys., 2014, 16, 13630 DOI:10.1039/C4CP00237G
Terpyridine complexes of first row transition metals and electrochemical reduction of CO2 to CO
Noémie Elgrishi, Matthew B. Chambers, Vincent Artero and Marc Fontecave
Phys. Chem. Chem. Phys., 2014, 16, 13635 DOI:10.1039/C4CP00451E
Following ORR intermediates adsorbed on a Pt cathode catalyst during break-in of a PEM fuel cell by in operando X-ray absorption spectroscopy
D. E. Ramaker, A. Korovina, V. Croze, J. Melke and C. Roth
Phys. Chem. Chem. Phys., 2014, 16, 13645 DOI:10.1039/C4CP00192C
A density functional theory study of catalytic sites for oxygen reduction in Fe/N/C catalysts used in H2/O2 fuel cells
Csaba E. Szakacs, Michel Lefèvre, Ulrike I. Kramm, Jean-Pol Dodelet and François Vidal
Phys. Chem. Chem. Phys., 2014, 16, 13654 DOI:10.1039/C3CP55331K
High activity of cubic PtRh alloys supported on graphene towards ethanol electrooxidation
Lu Rao, Yan-Xia Jiang, Bin-Wei Zhang, Yuan-Rong Cai and Shi-Gang Sun
Phys. Chem. Chem. Phys., 2014, 16, 13662 DOI:10.1039/C3CP55059A
Pt nanoparticles supported on Sb-doped SnO2 porous structures: developments and issues
E. Fabbri, A. Rabis, R. Kötz and T. J. Schmidt
Phys. Chem. Chem. Phys., 2014, 16, 13672 DOI:10.1039/C4CP00238E
Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction
Niels Bendtsen Halck, Valery Petrykin, Petr Krtil and Jan Rossmeisl
Phys. Chem. Chem. Phys., 2014, 16, 13682 DOI:10.1039/C4CP00571F
Specific adsorption of perchlorate anions on Pt{hkl} single crystal electrodes
Gary A. Attard, Ashley Brew, Katherine Hunter, Jonathan Sharman and Edward Wright
Phys. Chem. Chem. Phys., 2014, 16, 13689 DOI:10.1039/C4CP00564C
Alkali cation specific adsorption onto fcc(111) transition metal electrodes
J. N. Mills, I. T. McCrum and M. J. Janik
Phys. Chem. Chem. Phys., 2014, 16, 13699 DOI:10.1039/C4CP00760C
Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface
Nicole J. Bernstein, Sneha A. Akhade and Michael J. Janik
Phys. Chem. Chem. Phys., 2014, 16, 13708 DOI:10.1039/C4CP00266K
Towards the elucidation of the high oxygen electroreduction activity of PtxY: surface science and electrochemical studies of Y/Pt(111)
T. P. Johansson, E. T. Ulrikkeholm, P. Hernandez-Fernandez, M. Escudero-Escribano, P. Malacrida, I. E. L. Stephens and I. Chorkendorff
Phys. Chem. Chem. Phys., 2014, 16, 13718 DOI:10.1039/C4CP00319E
Tuning the oxygen reduction activity of the Pt–Ni nanoparticles upon specific anion adsorption by varying heat treatment atmospheres
Young-Hoon Chung, Soo Jin Kim, Dong Young Chung, Myeong Jae Lee, Jong Hyun Jang and Yung-Eun Sung
Phys. Chem. Chem. Phys., 2014, 16, 13726 DOI:10.1039/C4CP00187G
Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene
Jing Sun, Ya-Hui Fang and Zhi-Pan Liu
Phys. Chem. Chem. Phys., 2014, 16, 13733 DOI:10.1039/C4CP00037D
On the faradaic selectivity and the role of surface inhomogeneity during the chlorine evolution reaction on ternary Ti–Ru–Ir mixed metal oxide electrocatalysts
Aleksandar R. Zeradjanin, Nadine Menzel, Wolfgang Schuhmann and Peter Strasser
Phys. Chem. Chem. Phys., 2014, 16, 13741 DOI:10.1039/C4CP00896K
In situ back-side illumination fluorescence XAFS (BI-FXAFS) studies on platinum nanoparticles deposited on a HOPG surface as a model fuel cell: a new approach to the Pt-HOPG electrode/electrolyte interface
Hiromitsu Uehara, Yohei Uemura, Takafumi Ogawa, Kentaro Kono, Ryoichi Ueno, Yasuhiro Niwa, Hiroaki Nitani, Hitoshi Abe, Satoru Takakusagi, Masaharu Nomura, Yasuhiro Iwasawa and Kiyotaka Asakura
Phys. Chem. Chem. Phys., 2014, 16, 13748 DOI:10.1039/C4CP00265B
Electrocatalytic activity of various types of h-BN for the oxygen reduction reaction
Ganesan Elumalai, Hidenori Noguchi and Kohei Uosaki
Phys. Chem. Chem. Phys., 2014, 16, 13755 DOI:10.1039/C4CP00402G
Mechanistic and kinetic implications on the ORR on a Au(100) electrode: pH, temperature and H–D kinetic isotope effects
Dong Mei, Zheng Da He, Yong Li Zheng, Dao Chuan Jiang and Yan-Xia Chen
Phys. Chem. Chem. Phys., 2014, 16, 13762 DOI:10.1039/C4CP00257A
Structural effects on the oxygen reduction reaction on the high index planes of Pt3Co
Yuki Takesue, Masashi Nakamura and Nagahiro Hoshi
Phys. Chem. Chem. Phys., 2014, 16, 13774 DOI:10.1039/C4CP00243A
The influence of reactive side products on the electrooxidation of methanol – a combined in situ infrared spectroscopy and online mass spectrometry study
R. Reichert, J. Schnaidt, Z. Jusys and R. J. Behm
Phys. Chem. Chem. Phys., 2014, 16, 13780 DOI:10.1039/C4CP01229A
A density functional theory study of oxygen reduction reaction on non-PGM Fe–Nx–C electrocatalysts
Shyam Kattel, Plamen Atanassov and Boris Kiefer
Phys. Chem. Chem. Phys., 2014, 16, 13800 DOI:10.1039/C4CP01634C
The influence of a fibrous carbon envelope on the formation of CoFe nanoparticles for durable electrocatalytic oxygen evolution
Beomgyun Jeong, Dongyoon Shin, Jae Kwang Lee, Dae Han Kim, Young Dok Kim and Jaeyoung Lee
Phys. Chem. Chem. Phys., 2014, 16, 13807 DOI:10.1039/C4CP00385C
Insights into the electrocatalytic reduction of CO2 on metallic silver surfaces
Toru Hatsukade, Kendra P. Kuhl, Etosha R. Cave, David N. Abram and Thomas F. Jaramillo
Phys. Chem. Chem. Phys., 2014, 16, 13814 DOI:10.1039/C4CP00692E
Electronic modification of Pt via Ti and Se as tolerant cathodes in air-breathing methanol microfluidic fuel cells
Jiwei Ma, Aurélien Habrioux, Cláudia Morais and Nicolas Alonso-Vante
Phys. Chem. Chem. Phys., 2014, 16, 13820 DOI:10.1039/C3CP54564D
Perspective
HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?
Matthias Bauer
Phys. Chem. Chem. Phys., 2014, 16, 13827 DOI:10.1039/C4CP00904E
Communications
Electronic structure variation of the surface and bulk of a LiNi0.5Mn1.5O4 cathode as a function of state of charge: X-ray absorption spectroscopic study
Jigang Zhou, Da Hong, Jian Wang, Yongfeng Hu, Xiaohua Xie and Haitao Fang
Phys. Chem. Chem. Phys., 2014, 16, 13838 DOI:10.1039/C4CP01436G
The effect of sulfur loading on the electrochemical performance of a sulfur–polymer composite cathode coated on aluminium foil
The Nam Long Doan, Denise Gosselink, Tuan K. A. Hoang and P. Chen
Phys. Chem. Chem. Phys., 2014, 16, 13843 DOI:10.1039/C4CP00974F
Papers
A size dependent discontinuous decay rate for the exciton emission in ZnO quantum dots
T. Jesper Jacobsson, Sviatlana Viarbitskaya, Emad Mukhtar and Tomas Edvinsson
Phys. Chem. Chem. Phys., 2014, 16, 13849 DOI:10.1039/C4CP00254G
Enhancement of the cycling performance of Li3V2(PO4)3/C by stabilizing the crystal structure through Zn2+ doping
Wenhui Wang, Jiaolong Zhang, Zheng Jia, Changsong Dai, Yongfeng Hu, Jigang Zhou and Qunfeng Xiao
Phys. Chem. Chem. Phys., 2014, 16, 13858 DOI:10.1039/C3CP55495C
In situ oxidation study of Pd–Rh nanoparticles on MgAl2O4(001)
Patrick Müller, Uta Hejral, Uta Rütt and Andreas Stierle
Phys. Chem. Chem. Phys., 2014, 16, 13866 DOI:10.1039/C4CP01271B
Photo-physical properties of 2-(1-ethynylpyrene)-adenosine: influence of hydrogen bonding on excited state properties
P. Trojanowski, J. Plötner, C. Grünewald, F. F. Graupner, C. Slavov, A. J. Reuss, M. Braun, J. W. Engels and J. Wachtveitl
Phys. Chem. Chem. Phys., 2014, 16, 13875 DOI:10.1039/C4CP01148A
A DFT and ONIOM study of C–H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase
Inacrist Geronimo and Piotr Paneth
Phys. Chem. Chem. Phys., 2014, 16, 13889 DOI:10.1039/C4CP01030B
Experimental and theoretical studies of H2O oxidation by neutral Ti2O4,5 clusters under visible light irradiation
Shi Yin and Elliot R. Bernstein
Phys. Chem. Chem. Phys., 2014, 16, 13900 DOI:10.1039/C4CP00097H
Nanoparticle impacts reveal magnetic field induced agglomeration and reduced dissolution rates
Kristina Tschulik and Richard G. Compton
Phys. Chem. Chem. Phys., 2014, 16, 13909 DOI:10.1039/C4CP01618A
Shock initiated thermal and chemical responses of HMX crystal from ReaxFF molecular dynamics simulation
Tingting Zhou, Huajie Song, Yi Liu and Fenglei Huang
Phys. Chem. Chem. Phys., 2014, 16, 13914 DOI:10.1039/C4CP00890A
Structure–properties relationship of carbazole and fluorene hybrid trimers: experimental and theoretical approaches
Ausra Tomkeviciene, Juozas V. Grazulevicius, Dmytro Volyniuk, Vygintas Jankauskas and Gjergji Sini
Phys. Chem. Chem. Phys., 2014, 16, 13932 DOI:10.1039/C4CP00302K
Dielectric properties of liquid phase molecular clusters using the external field method: molecular dynamics study
Chathurika D. Abeyrathne, Malka N. Halgamuge, Peter M. Farrell and Efstratios Skafidas
Phys. Chem. Chem. Phys., 2014, 16, 13943 DOI:10.1039/C4CP00716F
Photothermally controlled structural switching in fluorinated polyene–graphene hybrids
Giovanni Bruno, Giuseppe V. Bianco, Maria M. Giangregorio, Maria Losurdo and Pio Capezzuto
Phys. Chem. Chem. Phys., 2014, 16, 13948 DOI:10.1039/C4CP01643B
Structure and optical properties of (CdSxSe1−x)42 nanoclusters
Baochang Wang and Natalia V. Skorodumova
Phys. Chem. Chem. Phys., 2014, 16, 13956 DOI:10.1039/C4CP01008F
The role of site-directed point mutations in protein misfolding
Anupaul Baruah and Parbati Biswas
Phys. Chem. Chem. Phys., 2014, 16, 13964 DOI:10.1039/C3CP55367A
Theory of non-equilibrium critical phenomena in three-dimensional condensed systems of charged mobile nanoparticles
V. N. Kuzovkov, G. Zvejnieks and E. A. Kotomin
Phys. Chem. Chem. Phys., 2014, 16, 13974 DOI:10.1039/C3CP55181D
Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative
Benedetta Carlotti, Enrico Benassi, Anna Spalletti, Cosimo G. Fortuna, Fausto Elisei and Vincenzo Barone
Phys. Chem. Chem. Phys., 2014, 16, 13984 DOI:10.1039/C4CP00631C
Intermolecular vibrational energy transfers in liquids and solids
Hailong Chen, Xiewen Wen, Xunmin Guo and Junrong Zheng
Phys. Chem. Chem. Phys., 2014, 16, 13995 DOI:10.1039/C4CP01300J
Substituted diphenyl butadiynes: a computational study of geometries and electronic transitions using DFT/TD-DFT
Avik Kumar Pati, Santosh J. Gharpure and Ashok K. Mishra
Phys. Chem. Chem. Phys., 2014, 16, 14015 DOI:10.1039/C4CP00580E
An investigation of possible competing mechanisms for Ni-containing methyl–coenzyme M reductase
Shi-Lu Chen, Margareta R. A. Blomberg and Per E. M. Siegbahn
Phys. Chem. Chem. Phys., 2014, 16, 14029 DOI:10.1039/C4CP01483A
An insight into structure and stability of DNA in ionic liquids from molecular dynamics simulation and experimental studies
K. Jumbri, M. B. Abdul Rahman, E. Abdulmalek, H. Ahmad and N. M. Micaelo
Phys. Chem. Chem. Phys., 2014, 16, 14036 DOI:10.1039/C4CP01159G
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case
Francisco Adasme-Carreño, Camila Muñoz-Gutierrez, Julio Caballero and Jans H. Alzate-Morales
Phys. Chem. Chem. Phys., 2014, 16, 14047 DOI:10.1039/C4CP01378F
Two-way effects of surfactants on Pickering emulsions stabilized by the self-assembled microcrystals of α-cyclodextrin and oil
Xue Li, Haiyan Li, Qun Xiao, Liuyi Wang, Manli Wang, Xiaolong Lu, Peter York, Senlin Shi and Jiwen Zhang
Phys. Chem. Chem. Phys., 2014, 16, 14059 DOI:10.1039/C4CP00807C
Atomistic account of structural and dynamical changes induced by small binders in the double helix of a short DNA
Barbara Fresch and F. Remacle
Phys. Chem. Chem. Phys., 2014, 16, 14070 DOI:10.1039/C4CP01561D
C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory
Christopher Ehlert, Wolfgang E. S. Unger and Peter Saalfrank
Phys. Chem. Chem. Phys., 2014, 16, 14083 DOI:10.1039/C4CP01106F
Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study
Bhaskar Chilukuri, Ursula Mazur and K. W. Hipps
Phys. Chem. Chem. Phys., 2014, 16, 14096 DOI:10.1039/C4CP01762E
A quantum chemical topological analysis of the C–C bond formation in organic reactions involving cationic species
Luis R. Domingo and Patricia Pérez
Phys. Chem. Chem. Phys., 2014, 16, 14108 DOI:10.1039/C4CP01615G
Optimization of absorption bands of dye-sensitized and perovskite tandem solar cells based on loss-in-potential values
Jan Sobuś and Marcin Ziółek
Phys. Chem. Chem. Phys., 2014, 16, 14116 DOI:10.1039/C4CP01937G
Structure of the Pb2+–deprotonated dGMP complex in the gas phase: a combined MS-MS/IRMPD spectroscopy/ion mobility study
Jean-Yves Salpin, Luke MacAleese, Fabien Chirot and Philippe Dugourd
Phys. Chem. Chem. Phys., 2014, 16, 14127 DOI:10.1039/C4CP00163J
Zn-phthalocyanine-functionalized nanometal and nanometal–TiO2 hybrids: aggregation behavior and excited-state dynamics
R. Ashokkumar, A. Kathiravan and P. Ramamurthy
Phys. Chem. Chem. Phys., 2014, 16, 14139 DOI:10.1039/C4CP00695J
Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics
Anastasia Gulenko, Olivier Masson, Abid Berghout, David Hamani and Philippe Thomas
Phys. Chem. Chem. Phys., 2014, 16, 14150 DOI:10.1039/C4CP01273A
IRMPD spectroscopy of metalated flavins: structure and bonding of Mq+–lumichrome complexes (Mq+ = Li+–Cs+, Ag+, Mg2+)
Alan Günther, Pablo Nieto, Giel Berden, Jos Oomens and Otto Dopfer
Phys. Chem. Chem. Phys., 2014, 16, 14161 DOI:10.1039/C4CP01524J
Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems
Aristides D. Zdetsis, Michael M. Sigalas and Emmanuel N. Koukaras
Phys. Chem. Chem. Phys., 2014, 16, 14172 DOI:10.1039/C4CP01587H
Intermediate metallic phase in VO2 observed with scanning tunneling spectroscopy
John Byron Hatch, Luisa Whittaker-Brooks, Tai-Lung Wu, Gen Long, Hao Zeng, G. Sambandamurthy, Sarbajit Banerjee and Hong Luo
Phys. Chem. Chem. Phys., 2014, 16, 14183 DOI:10.1039/C4CP01551G
Size dependence of ultrafast charge dynamics in monodisperse Au nanoparticles supported on TiO2 colloidal spheres
Ali Al-Otaify, Marina A. Leontiadou, Flavia V. E. dos Reis, Tatiana C. Damato, Pedro H. C. Camargo and David J. Binks
Phys. Chem. Chem. Phys., 2014, 16, 14189 DOI:10.1039/C4CP01475H
Hydrogen-bonding in the pyrimidineNH3 van der Waals complex: experiment and theory
M. P. Gosling and M. C. R. Cockett
Phys. Chem. Chem. Phys., 2014, 16, 14195 DOI:10.1039/C4CP01472C
Acoustic dynamics of supercooled indomethacin probed by Brillouin light scattering
S. De Panfilis, E. A. A. Pogna, A. Virga and T. Scopigno
Phys. Chem. Chem. Phys., 2014, 16, 14206 DOI:10.1039/C4CP01427H
An experimental and theoretical investigation of the N(4S) + C2(1Σg+) reaction at low temperature
Jean-Christophe Loison, Xixi Hu, Shanyu Han, Kevin M. Hickson, Hua Guo and Daiqian Xie
Phys. Chem. Chem. Phys., 2014, 16, 14212 DOI:10.1039/C4CP01801J
Reductive activation and structural rearrangement in superoxide reductase: a combined infrared spectroscopic and computational study
M. Horch, A. F. Pinto, T. Utesch, M. A. Mroginski, C. V. Romão, M. Teixeira, P. Hildebrandt and I. Zebger
Phys. Chem. Chem. Phys., 2014, 16, 14220 DOI:10.1039/C4CP00884G
Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties
Petr Lazar, Radek Zbořil, Martin Pumera and Michal Otyepka
Phys. Chem. Chem. Phys., 2014, 16, 14231 DOI:10.1039/C4CP01638F
Computational study of structural properties of lithium cation complexes with carbamate-modified disiloxanes
Steffen Jeschke, Hans-Dieter Wiemhöfer and Christian Mück-Lichtenfeld
Phys. Chem. Chem. Phys., 2014, 16, 14236 DOI:10.1039/C4CP01837K
Quantum yield in blue-emitting anthracene derivatives: vibronic coupling density and transition dipole moment density
Motoyuki Uejima, Tohru Sato, Daisuke Yokoyama, Kazuyoshi Tanaka and Jong-Wook Park
Phys. Chem. Chem. Phys., 2014, 16, 14244 DOI:10.1039/C4CP01428F
Protein mixtures of environmentally friendly zein to understand protein–protein interactions through biomaterials synthesis, hemolysis, and their antimicrobial activities
Aabroo Mahal, Manoj Kumar Goshisht, Poonam Khullar, Harsh Kumar, Narinder Singh, Gurinder Kaur and Mandeep Singh Bakshi
Phys. Chem. Chem. Phys., 2014, 16, 14257 DOI:10.1039/C4CP01457J
Ceria-based electrospun fibers for renewable fuel production via two-step thermal redox cycles for carbon dioxide splitting
William T. Gibbons, Luke J. Venstrom, Robert M. De Smith, Jane H. Davidson and Gregory S. Jackson
Phys. Chem. Chem. Phys., 2014, 16, 14271 DOI:10.1039/C4CP01974A
Non-covalent interactions at electrochemical interfaces: one model fits all?
Gema Cabello, Ezequiel P. M. Leiva, Claudio Gutiérrez and Angel Cuesta
Phys. Chem. Chem. Phys., 2014, 16, 14281 DOI:10.1039/C3CP53354A
A DFT study on carbon monoxide adsorption onto hydroxylated α-Al2O3(0001) surfaces
C. Rohmann, J. B. Metson and H. Idriss
Phys. Chem. Chem. Phys., 2014, 16, 14287 DOI:10.1039/C4CP01373E
Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
Fahri Alkan and C. Dybowski
Phys. Chem. Chem. Phys., 2014, 16, 14298 DOI:10.1039/C4CP01682C
Cover
Back cover
Phys. Chem. Chem. Phys., 2014, 16, 14309 DOI:10.1039/C4CP90084G
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