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Electronic structures of in-plane two-dimensional transition-metal...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04861C, PaperWei Wei, Ying Dai, Qilong Sun, Na Yin, Shenghao Han, Baibiao Huang, Timo JacobIn-plane two-dimensional MoS2/WS2 and MoSe2/WS2...
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Molecular modelling of the pH influence in the geometry and the absorbance...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04428F, PaperCarlos Randino, Ricard Gelabert, Miquel Moreno, Jose M. Lluch, Kiryl D. PiatkevichClassical molecular dynamics (MD)...
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Novel C3N4/Zn1-xCdxS heterostructures with adjustment of the band gap and...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP05464H, PaperXia Cui, Yi Fan Zheng, Hao Yong Yin, Xu Chun SongC3N4/Zn1-xCdxS heterostructures with excellent photocatalytic activitiy were...
View ArticleCrystallization of Undercooled Liquid Fenofibrate
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP04958J, PaperEsther Amstad, Frans Spaepen, David A. WeitzFormulation of hydrophobic drugs as amorphous materials is highly...
View ArticleAnisotropic thermoelectric properties of layered compounds in SnX2 (X = S,...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03700J, PaperBao-Zhen Sun, Zuju Ma, Chao He, Wu KechenThermoelectrics interconvert heat to electricity and are of great interest in...
View ArticleInterplay between solid state transitions, conductivity mechanism, and...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP05545H, PaperVito Di Noto, Guinevere A Giffin, Keti Vezzu, Graeme Nawn, Federico Bertasi, Tsung-han Tsai, Ashley Maes, Sonke Seifert,...
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Quantum theory of concerted electronic and nuclear fluxes associated with...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03982G, PerspectiveTimm Bredtmann, Dennis J. Diestler, Si-Dian Li, Jorn Manz, Jhon Fredy Perez-Torres, Wen-Juan Tian, Yan-Bo Wu, Yonggang...
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Reproducible, stable and fast electrochemical activity from easy to make...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04070A, PaperConcha Bosch-Navarro, Zachary P. L. Laker, Jonathan P. Rourke, Neil R. WilsonChemical vapor deposition grown graphene on...
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Slow water transport in MgSO4 aerosol droplets at gel-forming relative...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP05181A, PaperChen Cai, Seehua Tan, Hongnan Chen, Jiabi Ma, Yang Wang, Jonathan P. Reid, Yunhong ZhangThe effect of gel formation on water...
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Solid state p-type dye-sensitized solar cells: concept, experiment and mechanism
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP05247E, CommunicationLei Zhang, Gerrit Boschloo, Leif Hammarstrom, Haining TianSolid state p-type dye-sensitized solar cells (p-ssDSCs)...
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Towards the rationalization of catalytic activity values by means of local...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03822G, PaperJorge Ignacio Martinez-Araya, Andre Grand, Daniel Glossman-MitnikThe Spin-Polarized Conceptual Density Functional Theory...
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Theoretical prediction of silicene as a new candidate for the anode of...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04666A, PaperSeyedeh Mozhgan Seyed-Talebi, Iraj Kazeminezhad, Javad BeheshtianUsing DFT calculations, we determine the adsorption and...
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A comparative first principles study on trivalent ion incorporated SSZ-13...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04788A, PaperCui Wen, Lu Geng, Lina Han, Jiancheng Wang, Liping Chang, Gang Feng, Dejin Kong, Jianwen LiuThe dispersion-corrected density...
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Multicomponent kinetic analysis and theoretical studies on the phenolic...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03475B, PaperYan-Bing Qi, Xiao-Lei Wang, Ting Shi, Shuchang Liu, Zhen-Hao Xu, Xiqing Li, Xuling Shi, Ping Xu, Yi-Lei ZhaoPhenolic radicals...
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Nonlinear optical chromophores based on Dewar's rules: enhancement of...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04959H, PaperHuajun Xu, Dan Yang, Fenggang Liu, Mingkai Fu, Shuhui Bo, Xinhou Liu, Yuan CaoIn this work, we investigated the enhancement...
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Excited state nonadiabatic dynamics of bare and hydrated anionic gold...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04297F, PaperPolina G. Lisinetskaya, Christian Braun, Sebastian Proch, Young Dok Kim, Gerd Gantefor, Roland MitricWe present a joint...
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On the structure and bonding in the B4O4+ cluster: a boron oxide analogue of...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04519C, PaperTing Ou, Wen-Juan Tian, Xue-Rui You, Ying-Jin Wang, Kang Wang, Hua-Jin ZhaiThe B4O4+ cluster has a hexagonal structure with a...
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Remarkable enhancement in the Kapitza resistance and electron potential...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP05076F, PaperXin LiangModification of the In2O3(ZnO)9 superlattices with aluminum alters the Kapitza resistance and electron potential...
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Direct versus hydrogen-assisted CO dissociation over stepped Ni and Ni3Fe...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04335B, PaperKuiwei Yang, Minhua Zhang, Yingzhe YuWe explored direct and H-assisted CO dissociation on pure and alloyed Ni(211) and...
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Theoretical description of efficiency enhancement in DSSCs sensitized by...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP02947C, PaperYavar T. Azar, Mahmoud PayamiRecently, some new series of heteroleptic ruthenium-based dyes, the so-called RD dyes, were...
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