Exploration of minimum energy conical intersection structures of small...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP02103K, CommunicationYu Harabuchi, Tetsuya Taketsugu, Satoshi MaedaMinimum energy conical intersection (MECI) geometries were searched...
View ArticleClik here to view.
Catalytic etching of monolayer graphene at low temperature via carbon oxidation
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03139G, PaperJun Eon Jin, Jae-Hyun Lee, Jun Hee Choi, Ho-Kyun Jang, Junhong Na, Dongmok Whang, Do-Hyun Kim, Gyu Tae KimGraphene can be...
View ArticleClik here to view.
Nuclear quantum fluctuations in ice Ih
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03346B, PaperPedro Augusto Franco Pinheiro Moreira, Maurice de KoningWe discuss the role of nuclear quantum fluctuations in ice Ih,...
View ArticleClik here to view.
Low temperature pollutant trapping and dissociation over two-dimensional tin
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03382A, CommunicationLauren Takahashi, Keisuke TakahashiNewly discovered two-dimensional tin, named stanene, has been theoretically...
View ArticleClik here to view.
Diverse mixtures of 2,4-dihydroxy tautomers and O4 protonated conformers of...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP02227D, PaperR. R. Wu, Bo Yang, C. E. Frieler, G. Berden, J. Oomens, M. T. RodgersIRMPD spectroscopy and theoretical studies reveal that a...
View ArticleClik here to view.
The water-catalyzed mechanism of the ring-opening reaction of glucose
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03357H, PaperWojciech Plazinski, Anita Plazinska, Mateusz DrachThe transition path sampling simulations of the water-assisted ring-opening...
View ArticleControlled growth of large area multilayer graphene on copper by chemical...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP01436K, PaperSibel Kasap, Mohammad Hadi Khaksaran, Suleyman Celik, Hasan Ozkaya, Cenk Yanik, Ismet Inonu KayaThe growth of nearly full...
View ArticleFullerene-based materials for solar cell applications: Design of novel...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP02453F, PaperAfshan Mohajeri, Akbar OmidvarFossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of...
View ArticleHalf-metallic and magnetic properties in nonmagnetic element embedded...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03794H, PaperBo Meng, Wen-Zhi Xiao, Ling-Ling Wang, Li Yue, Song Zhang, Hong-yun ZhangWe have investigated the structures, electronic...
View ArticleTailoring the Surface Properties of LiNi0.4Mn0.4Co0.2O2 by Titanium...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03228H, CommunicationSilas Wolff-Goodrich, Feng Lin, Isaac Markus, Dennis Nordlund, Huolin L. Xin, Mark Asta, Marca DoeffThe present...
View ArticleEthanol Photocatalysis on Rutile TiO2(110): the Role of Defects and Water
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03550C, PaperConstantin Alexander Walenta, Sebastian L Kollmannsberger, Josef Kiermaier, Andreas Winbauer, Martin Tschurl, Ulrich...
View ArticleMechanism of Li intercalation/deintercalation into/from the surface of LiCoO2
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP02246K, PaperAshkan Moradabadi, Payam KaghazchiMechanism of Li diffusion at the (101 combining macron4) surface and in bulk of LiCoO2...
View ArticleGas-Phase Dynamics in Graphene Growth from Chemical Vapour Deposition
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP02301G, PaperGan Li, Sheng-Hong Huang, Zhenyu LiChemical vapour deposition on Cu substrate is becoming a very important approach to...
View ArticleDependence of photoinduced bending behavior of diarylethene crystals on...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03073K, PaperDaichi Kitagawa, Rika Tanaka, Seiya KobatakeThe dependence of the photoinduced bending behavior of diarylethene crystals...
View ArticleEffects of oxygen impurity and nitrogen vacancy on surface properties of the...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP03290C, PaperJiajia Wang, Aibin Ma, Zhaosheng Li, Jinghua Jiang, Jianyong Feng, zhigang zouSurface defects and impurities play...
View ArticleClik here to view.
Surface-modified CAU-10 MOF materials as humidity sensors: impedance...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP01988E, Paper Open Access  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported...
View ArticleClik here to view.
Ab initio GGA+U study of oxygen evolution and oxygen reduction...
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP02834E, PaperYueh-Lin Lee, Milind J. Gadre, Yang Shao-Horn, Dane MorganTheoretical ORR volcano of LaBO3 perovskite (001) surfaces at...
View ArticleClik here to view.
Local environments of boron heteroatoms in non-crystalline layered borosilicates
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP03448E, PaperMounesha N. Garaga, Ming-Feng Hsieh, Zalfa Nour, Michael Deschamps, Dominique Massiot, Bradley F. Chmelka, Sylvian CadarsB...
View ArticleClik here to view.
Wavelength resolved specific optical rotations and homochiral equilibria
Phys. Chem. Chem. Phys., 2015, Advance ArticleDOI: 10.1039/C5CP01834J, PaperP. L. Polavarapu, C. L. CovingtonWavelength resolved specific optical rotations in homochiral monomer-dimer equilibria.To...
View ArticlePhase Diagram, Mechanical Properties, and Electronic Structure of Nb-N...
Phys. Chem. Chem. Phys., 2015, Accepted ManuscriptDOI: 10.1039/C5CP02381E, PaperZhonglong Zhao, Kuo Bao, Fubo Tian, Defang Duan, Bingbing Liu, Tian CuiNiobium - nitrogen compounds, which are potential...
View Article