Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41183K, Paper

Yuki Kishikawa, Haruka Shinohara, Kousaku Maeda, Yoshiyuki Nakamura, Simone Wiegand, Rio Kita
We studied the thermal diffusion behavior for binary aqueous solutions of glucose, maltotriose, maltohexaose, pullulan, and dextran by means of thermal diffusion forced Rayleigh scattering (TDFRS). The investigated saccacharides with...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41149K, Paper

Haiying Li, Yunxiang Lu, Yingtao Liu, Xiang Zhu, Honglai Liu, WL Zhu
According to our survey of the Cambridge Structural Database (CSD), a great number of crystal structures, in which halogen bonds and aromatic stacking interactions are presented and play an important...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41611E, Paper

Shahzada Ahmad, Takeru Bessho, Florian Kessler, Etienne David Baranoff, Julien Frey, Chenyi Yi, Michael Gratzel, Mohammad Khaja Nazeeruddin
We report a series of cobalt complexes with various polypyridyl ligands, where the oxidation potential is tuned from 0.17 V to 0.34 V vs. ferrocene. The highest occupied molecular orbitals...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40282C, Paper

Maxim Yulikov, Petra Lueders, Muhammad Farooq Warsi, Victor Chechik, Gunnar Jeschke
Nanosized gold particles were functionalised with two types of paramagnetic surface tags, one having a nitroxide radical and the other one carrying a DTPA complex loaded with Gd3+. Selective measurements...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP90066A, Editorial

Vlasta Bonacic-Koutecky, Thorsten M. Bernhardt
The Themed issue presents exiting examples and anticipatory perspectives of the physics and chemistry of matter as a function the particle size, [small chi](n), from the non-scalable cluster size regime up to nano-particles and droplets.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41078H, Paper

Dmitri Schebarchov, Nicola Gaston
The electronic structure of known cluster compounds with a cage-like icosahedral Ga$_{12}$ centre is studied by first-principles theoretical methods, based on density functional theory. We consider these hollow metalloid nanostructures...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40800G, Paper

Thomas Waldmann, Christina Nenon, Katrin Tonigold, Harry E. Hoster, Axel Gross, R J Behm
The role of the configuration of metal surface atoms in the interaction between individual large, planar organic molecules and a metal substrate was investigated by low-temperature scanning tunneling microscopy and...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40840F, Paper

Arseny Kovyrshin, Filippo De Angelis, Johannes Neugebauer
Smart solution schemes for time-dependent density-functional theory studies of dye-sensitized solar cell models are presented.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40567A, Perspective

Andrea Cannizzo
The aim of this feature review article is covering recent developments in the application of femtosecond UV spectroscopy to understand molecular dynamics, and outlining potential future directions in this area....
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40517B, Paper

Chunfang Zeng, Zhenghai Tang, Baochun Guo, Liqun Zhang
Aimed at liquefied graphene oxide (GO), the process consisting of sulfonation with sodium sulfanilic and ionization with bulky amine-terminated Jeffamine were designed and performed. The obtained hybrid fluid is actually...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41086A, Paper

Andy Van Yperen-De Deyne, Ewald Pauwels, Veronique Van Speybroeck, M Waroquier
In this paper an overview is presented of several approximations within Density Functional Theory (DFT) to calculate g-tensors in transition metal containing systems and a new accurate description of the...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40962C, Paper

Carl McBride, Eva G. Noya, Juan L. Aragones, M Conde , Carlos Vega
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40900C, Paper

Liling Zhang, Hemant Kumar Mulmudi, Sudip Kumar Batabyal, Yeng Ming Lam, Subodh Gautam Mhaisalkar
Improvement in the catalytic activity of CNT thin films was observed when Ni₃S₂, Co_8.4S₈, or Pt nanoparticles are deposited in close contact with CNT surfaces as counter electrodes in DSSC.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41224A, Paper

Luca De Gioia
Molecular dynamics (MD) simulations have the ability to help reveal the relationship between protein structure, dynamics and function. We here describe MD simulations of representative members of family 3 of...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41209H, Paper

Wenwu Li, Kai Jiang, Jinzhong Zhang, Xiangui Chen, Zhigao Hu, Shiyou Chen, Lin Sun, Junhao Chu
The quaternary semiconductor Cu$_2$ZnSnS$_4$ (CZTS) has attracted a lot of attention as possible absorber materials for solar cells due to their direct bandgap and high absorption coefficient. In this study,...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40558J, Perspective

Yi-Fan Huang, De-Yin Wu, Hong-Ping Zhu, Liu-Bin Zhao, Guo-Kun Liu, Bin Ren, Zhong-Qun Tian
p-aminothiophenol was transformed to 4,4[prime or minute]-dimercaptoazobenzene during SERS measurements, giving the spectral features of previously assigned charge-transfer "b₂ modes" SERS bands.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40607A, Paper

Izumi Iwakura, Atsushi Yabushita, Jun Liu, Kotaro Okamura, Takayoshi Kobayashi
Allyl phenyl ether has an absorption band in the ultraviolet region ([small lambda]<400 nm); therefore, irradiation with few-optical-cycle ultraviolet pulses ([small lambda]=360-440 nm) causes a transition to the ultraviolet band, which leads...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41179B, Paper

Jose L Neira, Paz Sevilla, Francisco Garcia-Blanco
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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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40825B, Paper

Parvin Sharifi, Helmut Eckerlebe, Frank Marlow
Small angle neutron scattering (SANS) is used to analyze the structure of opals and inverse opals made by the capillary deposition method. We show that there is no deformation in...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41097D, Paper

Omar Rivero, Carlos Sanchis, Francisco Huerta, Emilia Morallon
Ascorbic acid molecules in either acid or conjugate base forms have been oxidized on self-doping carboxylated polyaniline thin films. The kinetic model proposed by Bartlett y col. has been successfully...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40805H, Paper

M. J. Tang, J. Thieser, G. Schuster, J. N. Crowley
Dust storm in a flow tube: N₂O₅ reacting on Saharan dust with an uptake coefficient of [similar]0.02.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41030C, Paper

Milica Vasic, Biljana Sljukic, Gregory G Wildgoose, Richard G Compton
Graphite modified with gallic acid to form 'gallic acid-carbon' is demonstrated to be efficient for the removal of bismuth(III) ions from aqueous solutions. The uptake is demonstrated to be rapid...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40821J, Paper

Gerardo Teran-Escobar, David Tanenbaum, Eszter Voroshazid, Martin Hermenau, Kion Norrman, Matthew Thomas Lloyd, Yulia Galagan, Birger Zimmermann, Markus Hosel, Henrik F. Dam, Mikkel Jorgensen, Suren A Gevorgyan, Suleyman Kudret, Wouter Maes, Laurence Lutsen, Dirk Vanderzande, Uli Wurfel, Ronn Andriessen, Roland Rosch, Harald Hoppe, Agnes Rivaton, Gulsah Y Uzunoglu, David Sam Germack, Birgitta Andreasen, Morten Vesterager Madsen, Eva Bundgaard, Frederik C. Krebs, Monica Lira-Cantu
This work is part of the inter-laboratory collaboration to study the stability of seven distinct sets of state-of-the-art organic photovoltaic (OPVs) devices prepared by leading research laboratories. All devices have...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41326D, Perspective

Chih-Yu Hsu, Yung-Chung Chen, Ryan Yeh-Yung Lin, Kuo-Chuan Ho, Jiann Tsuen Lin
Dye-sensitized solar cells are a promising solar technology because of their low cost, reliability, and high efficiency, compared with silicon-based solar cells. Efforts over the last two decades have increased...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41236E, Paper

Tomohiro Hayashi, Yusaku Tanaka, Yuki Koide, Masaru Tanaka, Masahiko Hara
The mechanism underlying the bioinertness of the self-assembled monolayers of oligo(ethylene glycol)-terminated alkanethiol (OEG-SAM) was investigated with protein adsorption experiments, platelet adhesion tests, and surface force measurements with an atomic...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41419H, Paper

Prompong Pienpinijtham, Xiao Xia Han, Sanong Ekgasit, Yukihiro Ozaki
A gold nanoparticle film for surface-enhanced Raman scattering (SERS) was successfully constructed by an ionic surfactant-mediated Langmuir-Blodgett (LB) method. The gold film was formed by adding ethanol to a gold...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23748B, Paper

Wenhua Zhang, Alexei Nefedov, Michael Naboka, Lian Cao, Christof Woll
The adsorption of terephthalic acid molecules [C6H4(COOH)2), TPA] on a single layer of graphene grown epitaxially on Ni(111) has been investigated by means of near-edge X-ray absorption fine structure (NEXAFS)...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40216E, Paper

Rene More, Mirko Scholz, Gerhard Busse, Lennart Busse, Carsten Paulmann, Martin Tolkiehn, Simone A. Techert
We compare results from single crystal X-ray diffraction and FTIR spectroscopy to elucidate the nature of hydrogen bonding in [small beta]-9-anthracene carboxylic acid ([small beta]-9AC, C15H10O2). The crystallographic studies indicate a disorder...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40939A, Paper

Miao Zhou, Y. P. Feng, Chun Zhang
Doping induced metal-insulator transition (MIT) in transition-metal (TM) oxides has been the topic of continued interest outside the field of catalysis chemistry. In this paper, via ab initio calculations (GGA+U),...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41268C, Communication

Hauke Hams, Nicolas Tetreault, Viktoria Gusak, Bengt Kasemo, Michael Gratzel
Dye adsorption plays a crucial role in dye-sensitized solar cells. Herein, we demonstrate an in-situ liquid-phase analytical technique to quantify in real time adsorption of dye and coadsorbates on flat...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40998D, Perspective

Tongtong Zhu, Rachel Oliver
The optimisation of GaN-based electronic and optoelectronic devices requires control over the doping of the material. However, device performance, particular for lateral transport electronic devices, is degraded by the presence...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41147D, Paper

Mahmoud K F Abouelnasr, Berend Smit
The self- and collective-diffusion behaviors of adsorbed methane, helium, and isobutane in zeolite frameworks LTA, MFI, AFI, and SAS were examined at various concentrations using a range of molecular simulation...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41092C, Paper

Wang Zhang, Ming Chen, Binbin Zha, Guowang Diao
In this paper, the formation of hydroxypropyl-[small beta]-cyclodextrin (HPCD) nanofiber in electrospinning and the adsorption on HPCD nanofiber for organic molecule were studied. The properties of polymer-like solution from highly concentrated...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41094J, Paper

Olivia Oeltermann, Christian Brand, Bernd Engels, Joerg Tatchen, Michael Schmitt
The structure and electronic properties of the electronic ground and the lowest excited singlet states of 5-cyanoindole (5CI) were determined using rotationally resolved spectroscopy of the vibrationless electronic origin of...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41089C, Paper

Erhan Deniz, Mutlu Battal, Janet Cusido, Salvatore Sortino, Francisco M. Raymo
We synthesized five BODIPY-oxazine dyads in one to four synthetic steps from known precursors. They differ in the nature of the unsaturated spacer linking the oxazine photochrome to either the...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41212H, Paper

Shirsendu Ghosh, Amit kumar Mandal, Atanu Kumar Das, Tridib Mondal, Kankan Bhattacharyya
Giant multilameller niosomes containing Cholesterol and triton X-100 is studied using fluorescence correlation spectroscopy (FCS). Dynamic light scattering (DLS) data indicates formation of niosomes of broadly two different sizes -...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40719A, Paper

Juan A Anta, Jesus Idigoras, Elena Guillen, Julio Villanueva-Cab, Humberto J Mandujano-Ramirez, Gerko Oskam, Laia Pelleja, Emilio J. Palomares
A numerical model that simulates the steady-state current-voltage curve and the time response of a dye-sensitized solar cell with a single continuity equation is derived. It is shown that the...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40902J, Paper

Si-Dian Li
Based upon comprehensive theoretical investigations and known experimental observations, we predict the existence of the double-chain planar D2h B4H2(1), C2h B8H2(3), and C2h B12H2(5) which appear to be the lowest-lying...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40735C, Paper

Emiliano Brini, Claudia R. Herbers, Gregor Deichmann, Nico van der Vegt
In this work we study the transferability of systematically coarse-grained (CG) potentials for polymer-additive systems. The CG nonbonded potentials between the polymer (atactic polystyrene) and three different additives (ethylbenzene, methane...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40944E, Paper

Tran Nguyen, Alexander Laskin, Julia Laskin, Sergey A. Nizkorodov
Secondary organic aerosol (SOA) generated from the high-NOx photooxidation of isoprene was dissolved in water and irradiated with [small lambda] > 290 nm light to simulate direct photolytic processing of organics...
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Phys. Chem. Chem. Phys., 2012, 14,7559-7561
DOI: 10.1039/C2CP24118H, Paper

Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke, Steven R. White
We explore electron correlation in continuum 1d model systems, discovering similarities and differences with 3d for small atoms and molecules.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40992E, Paper

Francisco Jose Vidal-Iglesias, Rosa M Aran-Ais, Jose Solla-Gullon, Emmanuel Garnier, Enrique Herrero, Antonio Aldaz, J.M. Feliu
The electrocatalytic properties of palladium nanocubes towards the electrochemical oxidation of formic acid were studied in H2SO4 and HClO4 solutions and compared with those of spherical Pd nanoparticles. The spherical...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41012E, Communication

Jigang Zhou, Jian Wang, Lucia Zuin, Tom Regier, Yongfeng Hu, Hailiang Wang, Yongye Liang, Jason Maley, Ramaswami Sammynauiken, Hongjie Dai
X-ray absorption near-edge structure spectroscopy of LiMn0.75Fe0.25PO4 nanorods/graphene has been compared with that of free standing graphene and LiMn0.75Fe0.25PO4 and confirms the intimate interaction between nanorods and graphene via a...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41042G, Paper

Yves Ellinger, Mathias Toulouze, Julien Pilme, Francoise Pauzat
The recent publication by Wolfe-Simon and co-workers (Science DOI: 10.1126) that phosphorus was not essential to life and could be replaced by arsenic prompted us to investigate this possible replacement...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41229B, Paper

Oksana Plekan, Andrew Cassidy, Richard Balog, Nykola Clair Jones, David Field
A recent publication described a new group of spontaneously polarized materials in which electric fields in excess of 10^8 V/m may be present. This phenomenon arises through dipole alignment in...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40619E, Paper

Andrea Paz Cerda Monje, Arie Aizman, Ricardo Tapia, Cinzia Chiappe, Renato Contreras
Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent parameters represented...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP24015G, Communication

Mausumi Chattopadhyaya, Md Mehboob Alam, Swapan Chakrabarti
"2D or not to 2D" is a long debated issue associated with graphene. Experiment on graphene monolayer supports 2D geometry albeit not free from roughening in its third dimension. Nonetheless,...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41121K, Paper

Yoshio Teki, Takafumi Matsumoto
The polarization transfer to the spin-sublevels of the unique quartet (S = 3/2) high-spin state of the strongly exchange-coupled (SC) radical-triplet pair (for example, Acceptor-Donor-Radical triad (A-D-R)) via a doublet-quartet...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40715A, Paper

Izabela Czekaj, Katarzyna A. Kacprzak, Ioannis Mantzaras
This research is focused on the analysis of adsorbed bare and oxidized Pd9 nanoparticles supported on gamma-alumina. From first principle density functional theory calculations, several configurations, charge transfer and electronic...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP00052K, Paper

Faisal Mehmood, Rees B. Rankin, Jeffrey Greeley, Larry A. Curtiss
A combination of first principles Density Functional Theory calculations and thermochemical scaling relationships are employed to estimate the thermochemistry and kinetics of methanol decomposition on unsupported subnanometer metal clusters and alloys.
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Phys. Chem. Chem. Phys., 2012, 14,8313-8318
DOI: 10.1039/C2CP41161J, Paper

Ryo Kokubu, Yang Yang
High pressure CO₂ treatment is applied to P3HT:PCBM bulk-heterojunction films at ambient temperature. Vertically phase separated morphology is achieved and the solar cell performance is significantly enhanced.
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Phys. Chem. Chem. Phys., 2012, 14,8382-8390
DOI: 10.1039/C2CP40812K, Paper

Jonathan S. Ellis, Aimy Bazylak
Reservoir mineral and surface heterogeneity for deep saline-aquifer carbon storage could affect the microscale saturation of CO₂.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40504K, Paper

Guillaume Raffy, Debdas Ray, Cheng-Che Chu, Andre Del Guerzo, Dario M. Bassani
Hydrogen bonding directs the formation of photoactive fullerene ribbons in the solid-state crystal structure of a fullerene derivative resulting in photopolic behaviour.
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Phys. Chem. Chem. Phys., 2012, 14,8264-8281
DOI: 10.1039/C2CP40225D, Perspective

Dale A. C. Brownson, Craig E. Banks
We overview recent developments in the fabrication of CVD graphene and explore its utilisation in electrochemistry, examining fundamental understandings through to applications in sensing and energy related devices.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41191A, Paper

Kazuyuki Takeda, Yasushi Kusakabe, Yasuto Noda, Masashi Fukuchi, Kiyonori Takegoshi
Two-dimensional (2D) covariance NMR spectroscopy, which has originally been established to extract homonuclear correlations (HOMCOR), is extended to include heteronuclear correlations (HETCOR) for the first time. In a ¹³C/¹⁵N 2D...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40828G, Paper

Evan Gary Robertson, Isabella A Lobo, David John Wilson, Evan Bieske
Neurotransmitter analogue p-aminophenethylamine (APEA) was studied in a jet-cooled environment by resonance enhanced two-photon ionisation (R2PI) and IR-UV ion depletion techniques. In this way conformer-specific IR spectra in the NH/CH...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40511C, Paper

Cina Foroutan-Nejad
The influence of the presence of counter ions and [small pi]-complexation with benzene on the electronic and magnetic properties of the most studied all-metal cluster, Al42-, is studied here. It is...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41207A, Paper

Yusuke Yamada, Kazuki Maeda, Kei Ohkubo, Kenneth Karlin, Shunichi Fukuzumi
Catalytic durability of an organic photocatalyst, 9-mesityl-10-methyl acridinium ion (Acr+-Mes), has been dramatically improved by the addition of [{tris(2-pyridylmethyl)amine}CuII](ClO4)2 ([(tmpa)CuII]2+) in the photocatalytic oxygenation of p-xylene by molecular oxygen in...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41177F, Paper

Mathieu Bertin, Edith C Fayolle, Claire Romanzin, Karin Oberg, Xavier Michaut, Audrey Moudens, Laurent Philippe, Pascal Jeseck, H V J Linnartz, Jean-Hugues FILLION
Carbon monoxide is after H₂ the most abundant molecule identified in the interstellar medium (ISM), and is used as a major tracer for the gas phase physical conditions. Accreted at...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41049D, Paper

Pablo G Jambrina, Jesus Aldegunde, Marcelo P de Miranda, V Saez-Rabanos, F J Aoiz
This article presents a methodology for the determination of the k-j-k' three-vector correlation assuming a statistical model for atom-diatom reactions; k and k' are the reagent-approach and product-recoil directions, respectively,...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40180K, Paper

Olivia Jayne Maselli, Jason R Gascooke, Makoto Shoji, Mark Buntine
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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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41137G, Paper

Michele Zanoni, Simon Coleman, Kevin Fraser , Robert Byrne, Klaudia Wagner, Sanjeev Gambir, Gordon Wallace, David L Officer, Dermot Diamond
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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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40874K, Communication

Gopalan Rajaraman, Prabha Jayapal
Energetics-spectroscopic approach based on DFT method reveals that the active site structure of AurF has {FeIII2O} central core with one protonated terminal glutamate.
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41244F, Paper

Israel Fernandez, Gernot Frenking
The structure and stability towards decomposition of eight novel noble gas compounds having a Xe-Xe bond have been studied computationally. In addition, the nature of the Xe-Xe interaction has been...
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Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP41226H, Paper

Patrick Haworth, Simon Smart, Jose Serra, Joe da Costa
The combined effect of minor yttrium doping and silver catalyst deposition on the surface kinetics (kchem) and bulk diffusion (Dchem) of BSCF (Ba0.5Sr0.5Co0.8Fe0.2O3-[small delta]) perovskite membranes was explored using electrical conductivity...
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40880E, Communication

Daniel A. Horke, Jan R. R. Verlet
The vertical detachment energy of the GFP chromophore anion is determined to be 2.8 eV.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40564D, Communication

B. Pato-Doldan, M. Sanchez-Andujar, L. C. Gomez-Aguirre, S. Yanez-Vilar, J. Lopez-Beceiro, C. Gracia-Fernandez, A. A. Haghighirad, F. Ritter, S. Castro-Garcia, M. A. Senaris-Rodriguez
We report that [(CH₃)₂NH₂][Mg(HCOO)₃] shows a marked dielectric transition near room temperature, T_t [similar] 270 K, the highest T_t found so far in a perovskite-like formate.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40629B, Communication

Ji-Sheng Yu, Fu-Gen Wu, Yu Zhou, Yan-Zhen Zheng, Zhi-Wu Yu
Isothermal titration calorimetry and NMR revealed that CB[7] can selectively bind to the benzyl group of HDBAC. This host-guest system was found to self-assemble into various nanostructures as evidenced by DLS, TEM, AFM.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40819H, Paper

Rasmus Y. Brogaard, Oliver Schalk, Andrey E. Boguslavskiy, Gary D. Enright, Henning Hopf, Vitaly Raev, Eliza Tarcoveanu, Theis I. Solling, Albert Stolow
The Paterno-Buchi reaction is studied in an isolated molecule with femtosecond time-resolution, using the [2.2]paracyclophane molecular scaffold.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40733G, Paper

Rachel M. Brown, A. Robert Hillman
"Latent fingerprints on metallic surfaces can be visualized by spatially selective deposition of the electrochromic polymer PEDOT".
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP41170A, Communication

Khashayar Ghandi, Ryan M. L. McFadden, Philip J. Cormier, Paras Satija, Marisa Smith
Tuning the free radical chemistry of fluorinated compounds in supercritical CO₂ is possible by small changes to pressure close to conditions at which isothermal compressibility is maximum.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40310B, Perspective

Brian D. Wagner
This Perspective article examines the effect of hydrogen bonding on excited state guests included within molecular hosts in solutions, and the impacts on inclusion complex stability and guest fluorescence.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40237H, Paper

Paul G. Mezey
Conditions for natural fragmentation schemes are described and some aspects of their chemical relevance are discussed.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40808B, Paper

Da-Wei Wang, Guangmin Zhou, Feng Li, Kuang-Hsu Wu, Gao Qing (Max) Lu, Hui-Ming Cheng, Ian R. Gentle
Sub-nanometre carbon pores provide a solvent-restrictive environment that extraordinarily extends the life of a sulfur cathode in aggressive carbonate solvent.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40459A, Perspective

Shunichi Fukuzumi, Kei Ohkubo, Yuma Morimoto
This article clarifies mechanisms of metal ion-coupled electron-transfer (MCET) reactions, which provide valuable insights into fine control of electron-transfer reactions by binding metal ions to radical anions of various electron acceptors.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40173H, Paper

Phillip S. Thomas, Mark F. Somers, Anne W. Hoekstra, Geert-Jan Kroes
Chebyshev expansions are used to generate high dimensional model representations of multidimensional potential energy surfaces; these potentials are used in quantum dynamical simulations of reactive scattering of H₂ on metal surfaces.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40465F, Paper

Jorg De Haeck, Soumen Bhattacharyya, Hai Thuy Le, David Debruyne, Nguyen Minh Tam, Vu Thi Ngan, Ewald Janssens, Minh Tho Nguyen, Peter Lievens
Charging by excess electrons originating from lithium atoms surrounding a silicon framework influences the structures and the ionization energies of the clusters.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP41227F, Paper

De Li, Ping He, Huiqiao Li, Haoshen Zhou
Based on EIS spectra of Li₄Ti₅O₁₂ particles, we proposed a hybrid model where charging follows the core-shell model, but discharging is established through growth of a few nuclei on the surface.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40848A, Paper

Shengjie Peng, Shaoyan Zhang, Subodh G. Mhaisalkar, Seeram Ramakrishna
AgInS₂ nanocrystals were obtained by a hot-injection process and used as an absorber layer for a photovoltaic application.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40978J, Paper

Bastian Klaumunzer, Dominik Kroner, Hans Lischka, Peter Saalfrank
Early excited state dynamics of riboflavin followed by an ab initio non-adiabatic dynamics.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40827A, Paper

Adam J. Morris-Cohen, Kenneth O. Aruda, Andrew M. Rasmussen, Gabriele Canzi, Tamar Seideman, Clifford P. Kubiak, Emily A. Weiss
The rate of photoinduced electron transfer from CdSe quantum dots to triruthenium clusters is dictated by electronic coupling through the functional group (thiolate or carboxylate) that links the cluster to the QD surface.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40501F, Paper

Erich Kleinpeter, Andreas Koch
Are lithium and sodium salts of N-(2-hydroxyphenyl)-salicylaldimine aromatic metalla-hetero[10]annulenes? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS).
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23938H, Paper

Min-Wen Chung, Jia-Ling Liao, Kuo-Chun Tang, Cheng-Chih Hsieh, Tsung-Yi Lin, Chun Liu, Gene-Hsiang Lee, Yun Chi, Pi-Tai Chou
A series of the 2-pyridyl-pyrazole derivatives 1-4 possessing five-membered ring hydrogen bonding configuration are synthesized, the structural flexibility of which is strategically tuned to be in the order of 1 > 2 > 3 > 4.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40680B, Paper

Sebastian A. Andujar, Francesca Lugli, Siegfried Hofinger, Ricardo D. Enriz, Francesco Zerbetto
C₆₀ may guide the design of novel drugs targeting A[small beta] fibril formation.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40617A, Paper

Ewoud De Gussem, Patrick Bultinck, Marion Feledziak, Jacqueline Marchand-Brynaert, Christian V. Stevens, Wouter Herrebout
For absolute configuration studies of diastereomers, VCD is shown to be the method of choice compared to ORD and ECD.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23894B, Paper

Sanghyuk Park, Ji Eon Kwon, Soo Young Park
Via a systematic design and synthesis of the excited-state intramolecular proton-transfer system, the proton-transfer emission can be extensively tuned from 450 nm (HPI) to 630 nm (HPNO).
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40674H, Paper

Yanru Zhang, Hongwei Tan, Jing-xiang Zhao, Xinxin Li, Hui Ma, Xiaoduan Chen, Xiaojing Yang
MD simulations confirmed that the second stage of benzoic acid intercalated LDH originated from different orientations of gallery OBA in LDH, and was of the Daumas-Herold type.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP24139K, Paper

T. M. W. J. Bandara, M. A. K. L. Dissanayake, W. J. M. J. S. R. Jayasundara, I. Albinsson, B.-E. Mellander
Better cell performance is shown for quasi-solid-state-solar cells with electrolytes based on a tetrahexylammonium iodide and MgI₂ binary iodide system, even though ionic conductivity is less than that of the single salt system.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40756F, Paper

Federico Musso, Pierre Mignon, Piero Ugliengo, Mariona Sodupe
SiOHOHSi H-bonds at certain silica surfaces may strengthen as a result of a mutual cooperative H-donor/H-acceptor enhancement between silanols and water molecules.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40139H, Paper

Ivano Bertini, Claudio Luchinat, Malini Nagulapalli, Giacomo Parigi, Enrico Ravera
The MOs of calmodulin conformations are calculated from PRE induced by Gd(III) and PCS and RDC induced by other lanthanides.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23906J, Paper

Min Zhong, Myoseon Jang, Alexander Oliferenko, Girinath G. Pillai, Alan R. Katritzky
A new model for predicting UV-visible absorption spectra of atmospheric secondary organic aerosols is developed.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40562H, Paper

You Han, Ming Zhang, Wei Li, Jinli Zhang
Anatase TiO₂ support effects on structural stabilities, electronic properties and nucleation mechanism of Pd-Ag clusters were studied via DFT simulation.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40892A, Paper

F. Tian, Z. P. Huang, L. Whitmore
Poly- and single-crystalline Ni nanowire arrays showing ultrahigh axial squareness are fabricated by direct-current electrodeposition in pores of anodic aluminum oxide templates.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23867E, Paper

Shohei Yamazaki, Tetsuya Taketsugu
Potential energy profiles are compared for potentially competing photoinduced processes in the hydrogen-bonded guanine-cytosine base pair, including nonradiative decay in each base and proton transfer between the bases.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40489C, Paper

Sai Cheong Chung, Prabeer Barpanda, Shin-ichi Nishimura, Yuki Yamada, Atsuo Yamada
We investigate polymorphs of LiFeSO₄F, tavorite and triplite, by density functional theory calculations. The exceptional high voltage of the triplite phase is explained by the destabilization of the delithiated phase.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40898H, Paper

K. R. Geethalakshmi, Fernando Ruiperez, Stefan Knecht, Jesus M. Ugalde, Michael D. Morse, Ivan Infante
High-level calculations on the ground and excited states of the gold dimer excellently reproduce the experimental spectroscopic parameters.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23961B, Paper

Samuel Genheden, Ulf Ryde
Conformational entropies estimated from molecular dynamics do not converge to any usable precision even after 1 ms simulations.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP40708F, Paper

Junfang Zhao, Tao Song, Minjie Xu, Quan Quan, K. W. Michael Siu, Alan C. Hopkinson, Ivan K. Chu
Dissociation of peptide radical ions involves competition between charge-induced and radical-induced reactions that can be preceded by isomerization.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP41167A, Paper

Yue Cao, Liqiang Jing, Xin Shi, Yunbo Luan, James R. Durrant, Junwang Tang, Honggang Fu
Phosphate modification improves the photocatalytic activity of TiO₂ by promoting photogenerated electrons captured by the adsorbed oxygen.
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Phys. Chem. Chem. Phys., 2012, Advance Article
DOI: 10.1039/C2CP23280D, Paper

Swarada R. Peerannawar, Shridhar P. Gejji
Hydrogen bonding in pillar[6]arene conformers obtained by annulus rotation of hydroquinone monomers around methylene bridge axis has been investigated. Binding patterns of pillar[6]arene and its diisobutoxy derivative with cationic n-octyltriethylammonium guest have been analyzed by NBO analysis and molecular electrostatic potential as a tool.
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