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An in situ ATR-IR spectroscopy study of aluminas under aqueous phase...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP02168E, PaperK. Koichumanova, K. B. Sai Sankar Gupta, L. Lefferts, B. L. Mojet, K. SeshanThe transformation of [gamma]-Al2O3 into boehmite...
View ArticleStructure, Solvent, and Relativistic Effects on the NMR Chemical Shifts in...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04214C, PaperJan Vicha, Jan Novotny, Michal Straka, Michal Repisky, Kenneth Ruud, Stanislav Komorovsky, Radek MarekThe role of various...
View ArticleEnhanced Surface Hydrophilicity of Thin-film Composite Membranes for...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04105H, PaperZhiwei Lv, Jiahui Hu, Xuan Zhang, Lian-Jun WangIn the current study, thin-film composite (TFC) nanofiltration membranes...
View ArticleDirect Dynamic Nuclear Polarization Targeting Catalytically Active 27Al Sites
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03396A, PaperAlicia Lund, Ming-Feng Hsieh, Ting-Ann Siaw, Songi HanHere we present a systematic study of direct 27Al Dynamic Nuclear...
View ArticleProtonation State of Thiols in Self-Assembled Monolayers on Ag/Au Roughened...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04450B, PaperSabyasachi Bandyopadhyay, Samir Chattopadhyay, Abhishek DeyThis is an Accepted Manuscript, which has been through the RSC...
View ArticleCarbon and proton Overhauser DNP from MD simulations and ab initio...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04405G, PaperSami Emre Kucuk, Timur B Biktagirov, Deniz SezerA computational analysis of the Overhauser effect is reported for the...
View ArticleS...O Chalcogen Bonding in Sulfa Drugs: Insights from Multipole Charge...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04412J, PaperSajesh P. Thomas, Dylan Jayatilaka, Tayur N Guru RowExperimental charge density analysis combined with the quantum...
View ArticleReplica Exchange Reactive Molecular Dynamics Simulations of Initial Reactions...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03063C, PaperZhifeng Jing, Liang Xin, Huai SunMolecular simulation is a promising tool for the study of zeolite formation. However,...
View ArticleHigh-resolution separation of thiolate-protected gold clusters by...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04660B, PerspectiveYoshiki Niihori, Chihiro Uchida, Wataru Kurashige, Yuichi NegishiThiolate (RS)-protected gold clusters (Aun(SR)m)...
View ArticleEffect of Electron-donating Substituent Groups on Aromatic Ring on...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03300D, PaperBaojiao Gao, Lulu Chen, Tao ChenBy molecular design and via polymer reactions, methoxybenzoic acid (MOBA) and...
View ArticleCharacterizing the dark state in thymine and uracil by double resonant...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03516C, PaperMattanjah S. de Vries, Marshall Ligare, Faady Siouri, Ota Bludsky, Dana NachtigallovaWe report on gas phase double...
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Multifunctional MWCNTs-NaGdF4:Yb3+,Er3+,Eu3+ hybrid nanocomposites with...
Phys. Chem. Chem. Phys., 2015, 17,22659-22667DOI: 10.1039/C5CP03725E, PaperWenjia Liu, Guixia Liu, Xiangting Dong, Jinxian Wang, Wensheng YuNovel multifunctional MWCNTs-NaGdF4:Yb3+,Er3+,Eu3+ hybrid...
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Physiological concentrations of albumin favor drug binding
Phys. Chem. Chem. Phys., 2015, 17,22678-22685DOI: 10.1039/C5CP03583J, PaperD. Tatlidil, M. Ucuncu, Y. AkdoganWe exploit the direct measurements of spin labeled drugs to study drug binding to/release...
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Origin of colossal permittivity in (In1/2Nb1/2)TiO2via broadband dielectric...
Phys. Chem. Chem. Phys., 2015, 17,23132-23139DOI: 10.1039/C5CP02741A, PaperXiao-gang Zhao, Peng Liu, Yue-Chan Song, An-ping Zhang, Xiao-ming Chen, Jian-ping Zhou(In1/2Nb1/2)TiO2 (IN-T) ceramics were...
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Exploration of minimum energy conical intersection structures of small...
Phys. Chem. Chem. Phys., 2015, 17,22561-22565DOI: 10.1039/C5CP02103K, CommunicationYu Harabuchi, Tetsuya Taketsugu, Satoshi MaedaA correlation between the fluorescence quantum yields and the energy...
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Controlled growth of large area multilayer graphene on copper by chemical...
Phys. Chem. Chem. Phys., 2015, 17,23081-23087DOI: 10.1039/C5CP01436K, PaperSibel Kasap, Hadi Khaksaran, Suleyman Celik, Hasan Ozkaya, Cenk Yan[i without dot]k, Ismet I. KayaThe mean free path in gas...
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Ethanol photocatalysis on rutile TiO2(110): the role of defects and water
Phys. Chem. Chem. Phys., 2015, 17,22809-22814DOI: 10.1039/C5CP03550C, PaperConstantin A. Walenta, Sebastian L. Kollmannsberger, Josef Kiermaier, Andreas Winbauer, Martin Tschurl, Ueli HeizIn this work...
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Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO2
Phys. Chem. Chem. Phys., 2015, 17,22917-22922DOI: 10.1039/C5CP02246K, PaperAshkan Moradabadi, Payam KaghazchiThe mechanism of Li diffusion at the (10[1 with combining overline]4) surface is studied and...
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Gas-phase dynamics in graphene growth by chemical vapour deposition
Phys. Chem. Chem. Phys., 2015, 17,22832-22836DOI: 10.1039/C5CP02301G, PaperGan Li, Sheng-Hong Huang, Zhenyu LiNumerical simulations confirm that gas-phase dynamics is an important integrant of the...
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Effects of oxygen impurities and nitrogen vacancies on the surface properties...
Phys. Chem. Chem. Phys., 2015, 17,23265-23272DOI: 10.1039/C5CP03290C, PaperJiajia Wang, Aibin Ma, Zhaosheng Li, Jinghua Jiang, Jianyong Feng, Zhigang ZouDFT calculations were performed to study...
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