Density-functional Calculations of the Conversion of Methane to Methanol on...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03930D, PaperShiuan-Yau Wu, Chien-Hao Lin, Jia-Jen HoBy means of calculations based on density-functional theory (DFT), we have...
View ArticleTheoretical vibrational spectra of OH-(H2O)2: Effect of quantum distribution...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03632A, PaperYudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori TachikawaWe performed ab initio path integral molecular dynamics...
View ArticleInfluence of Hydration on Ion-Biomolecule Interactions: M+(Indole)(H2O)n (M =...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP01565K, PaperHaochen Ke, James M. LisyThe indole functional group can be found in many biologically relevant molecules, such as...
View ArticleMorphology Effect of Supported Subnanometer Pt Clusters on First and Key Step...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03674G, PaperChi-Ta Yang, Brandon Wood, Venkat Bhethanabotla, Babu JosephUsing Density Functional Theory calculations, we investigate...
View ArticleModeling of electrochemical double layers in thermodynamic non-equilibrium
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03836G, PaperWolfgang Dreyer, Clemens Guhlke, Rudiger MullerWe consider the contact between an electrolyte and a solid electrode. At...
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On the effects of substitution, intercalation, non-stoichiometry and block...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP01795E, PerspectiveE. Guilmeau, A. Maignan, C. Wan, K. KoumotoTiS2 based layered sulfides have recently received increasing interest from...
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Plasma induced tungsten doping of TiO2 particles for enhancement of...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03400K, Communication Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yohei...
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Ultrafine Mo2C nanoparticles encapsulated in N-doped carbon nanofibers with...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03890A, PaperRuirui Li, Shuguang Wang, Wei Wang, Minhua CaoThe as-synthesized Mo2C-NCNFs hybrid showed excellent lithium storage...
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Even-odd product variation of the Cn+ + D2 (n = 4-9) reaction: complexity of...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04480D, PaperK. Koyasu, T. Ohtaki, J. Bing, K. Takahashi, F. MisaizuWe have studied reactions between linear Cn+ (n = 4-9) and D2, using...
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A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04118J, PaperYuanju Qu, Hui Pan, Chi Tat Kwok, Zisheng WangNanostructures have attracted increasing interest for applications in...
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An intermediate band dye-sensitised solar cell using triplet-triplet...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04825G, PaperCatherine Simpson, Tracey M. Clarke, Rowan W. MacQueen, Yuen Yap Cheng, Adam J. Trevitt, Attila J. Mozer, Pawel Wagner,...
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Plutonium and transplutonium element trioxides: molecular structures,...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP02190A, PaperAndrei ZaitsevskiiThe stability of the An[middle dot]3O (An = Pu through Cf) lowest-energy isomers should decrease in the...
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On the microscopic dynamics of the 'Einstein solids' AlV2Al20 and GaV2Al20,...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04005A, Paper Open Access  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported...
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Optimization of the GAFF force field to describe liquid crystal molecules:...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03702F, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nicola Jane Boyd,...
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Exploring environment-dependent effects of Pd nanostructures on reactive...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04046A, PaperTao Wen, Weiwei He, Yu Chong, Yi Liu, Jun-Jie Yin, Xiaochun WuPd nanostructures can promote the decomposition of H2O2 in a...
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Structure, solvent, and relativistic effects on the NMR chemical shifts in...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04214C, PaperJan Vicha, Jan Novotny, Michal Straka, Michal Repisky, Kenneth Ruud, Stanislav Komorovsky, Radek MarekThe role of various...
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The protonation state of thiols in self-assembled monolayers on roughened...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04450B, PaperSabyasachi Bandyopadhyay, Samir Chattopadhyay, Abhishek DeyThe protonation state of thiols in self-assembled monolayers...
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Carbon and proton Overhauser DNP from MD simulations and ab initio...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04405G, PaperSami Emre Kucuk, Timur Biktagirov, Deniz SezerA multiscale computational analysis, containing an analytical, MD and QM...
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[small pi]-Ring currents in doped coronenes with nitrogen and boron:...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03732H, PaperInmaculada Garcia Cuesta, Barnaby Pownall, Stefano Pelloni, Alfredo M. Sanchez de MerasBy means of doping with nitrogen or...
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Low polarity water, a novel transition species at the polyethylene-water...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP04439A, PaperEdward M. Kosower, Galina BorzPolyethylene sandwich or a single window cell: dark bars represent polyethylene (PE) windows...
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