Stability of two-dimensional PN monolayer sheets and their electronic properties (English)
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Physical chemistry, chemical physics
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17
, 47
; 32009
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2015
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ISSN:
- Article (Journal) / Print
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Title:Stability of two-dimensional PN monolayer sheets and their electronic properties
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Published in:Physical chemistry, chemical physics ; 17, 47 ; 32009
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- New search for: The Royal Soc. of Chemistry
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Place of publication:Cambridge
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Publication date:2015
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Table of contents – Volume 17, Issue 47
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 32
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On the formation of pyridine in the interstellar mediumElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02960kKaiser, Ralf I et al. | 2015
- 329
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Stability of two-dimensional PN monolayer sheets and their electronic propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05901aZhang, K. W et al. | 2015
- 31405
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Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear responseYanai, Takeshi / Fann, George I. / Beylkin, Gregory / Harrison, Robert J. et al. | 2015
- 31480
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The grid-based fast multipole method – a massively parallel numerical scheme for calculating two-electron interaction energiesToivanen, Elias A. / Losilla, Sergio A. / Sundholm, Dage et al. | 2015
- 31510
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Fock-exchange for periodic structures in the real-space formalism and the KLI approximationNatan, Amir et al. | 2015
- 3153
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Singular analysis and coupled cluster theoryFlad, Heinz-Jürgen et al. | 2015
- 31550
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An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space gridZuzovski, Michael / Boag, Amir / Natan, Amir et al. | 2015
- 3167
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A new look at oxide formation at the copper/electrolyte interface by in situ spectroscopiesElectronic supplementary information (ESI) available: Time evolution of Raman spectra at different electrode potentials. See DOI: 10.1039/c5cp05172jErbe, Andreas et al. | 2015
- 3168
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Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticityElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03699bGutiérrez-Arzaluz, Luis et al. | 2015
- 3168
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Probing the effects of 2D confinement on hydrogen dynamics in water and ice adsorbed in graphene oxide spongesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05240hRomanelli, Giovanni et al. | 2015
- 31750
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Synthesis of ceria based superhydrophobic coating on Ni20Cr substrate via cathodic electrodepositionPedraza, F. / Mahadik, S. A. / Bouchaud, B. et al. | 2015
- 3177
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Evidence for localized moment picture in Mn-based Heusler compoundsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04944jKarel, J et al. | 2015
- 31780
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Surface-enhanced Raman scattering on silvered porous alumina templates: role of multipolar surface plasmon resonant modesTerekhov, S. N. / Kachan, S. M. / Panarin, A. Yu. / Mojzes, P. et al. | 2015
- 3181
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Order and disorder in quaternary atomic laminates from first-principles calculationsElectronic supplementary information (ESI) available: Detailed information of considered spin configurations used to model Cr-based MAX phase and considered atomic stackings for MC and MAX phases. See DOI: 10.1039/c5cp06021dRosen, Johanna et al. | 2015
- 3181
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A microwave molecular solution based approach towards high-κ-tantalum(v)oxide nanoparticles: synthesis, dielectric properties and electron paramagnetic resonance spectroscopic studies of their defect chemistryElectronic supplementary information (ESI) available: MS spectra, XRD data, details of EPR investigations and SEM micrographs. See DOI: 10.1039/c5cp05166eRepp, S et al. | 2015
- 3183
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Self-assembly of block copolymers on lithographically patterned template with ordered postsElectronic supplementary information (ESI) available: Several discussions indicated in the paper are inclosed. See DOI: 10.1039/c5cp05449dXu, Dan et al. | 2015
- 3185
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Hierarchical 3D ZnIn2S4/graphene nano-heterostructures: their in situ fabrication with dual functionality in solar hydrogen production and as anodes for lithium ion batteriesElectronic supplementary information (ESI) available: FTIR spectra of GO samples and all the ZnIn2S4/Gr heterostructures, and data related to recycling and reuse of catalysts. See DOI: 10.1039/c5cp05546fKalubarme, Ramchandra S et al. | 2015
- 3216
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How can carbon favor planar multi-coordination in boron-based clusters? Global structures of CBxEy2− (E = Al, Ga, x + y = 4)Electronic supplementary information (ESI) available: Full citations for ref. 31; the low-lying structures of the free and salt-stabilized CBxEy2− (E = Al, Ga; x + y = 4). See DOI: 10.1039/c5cp04776eDing, Yi-hong et al. | 2015
- 3223
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Photoacids as a new fluorescence tool for tracking structural transitions of proteins: following the concentration-induced transition of bovine serum albuminElectronic supplementary information (ESI) available: Experimental, supplemental tables and figures. See DOI: 10.1039/c5cp05548bAmdursky, Nadav et al. | 2015
- 32033
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Improving the electrochemical properties of LiNi0.5Co0.2Mn0.3O2 at 4.6 V cutoff potential by surface coating with Li2TiO3 for lithium-ion batteriesWang, Jing / Yu, Yangyang / Li, Bing / Fu, Tao / Xie, Dongquan / Cai, Jijun / Zhao, Jinbao et al. | 2015
- 3244
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Effect of salts on the solubility of ionic liquids in water: experimental and electrolyte Perturbed-Chain Statistical Associating Fluid TheoryElectronic supplementary information (ESI) available: Experimental solubility data in weight and molality units; ion speciation profile of ZnSO4 in aqueous solutions; ePC-SAFT parameters estimation for the citrate anion. See DOI: 10.1039/c5cp06166kNeves, Catarina M. S. S et al. | 2015
- 32053
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Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988Bohórquez, Hugo J. et al. | 2015
- 32057
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Back cover| 2015
- 31335
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Front cover| 2015
- 31336
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Inside front cover| 2015
- 31337
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Contents list| 2015
- 31357
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Real-space numerical grid methods in quantum chemistryFrediani, Luca / Sundholm, Dage et al. | 2015
- 31360
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Accurate and efficient linear scaling DFT calculations with universal applicabilityMohr, Stephan / Ratcliff, Laura E. / Genovese, Luigi / Caliste, Damien / Boulanger, Paul / Goedecker, Stefan / Deutsch, Thierry et al. | 2015
- 31371
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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systemsAndrade, Xavier et al. | 2015
- 31397
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Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theoryHu, Wei / Lin, Lin / Yang, Chao et al. | 2015
- 31417
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Confined helium on Lagrange meshesBaye, D. / Dohet-Eraly, J. et al. | 2015
- 31427
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Optimized multi-site local orbitals in the large-scale DFT program CONQUESTNakata, Ayako / Bowler, David R. / Miyazaki, Tsuyoshi et al. | 2015
- 31434
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Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitalsKim, Jaewook / Hong, Kwangwoo / Choi, Sunghwan / Hwang, Sang-Yeon / Youn Kim, Woo et al. | 2015
- 31444
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An adaptive finite-element method for large-scale ab initio molecular dynamics simulationsTsuchida, Eiji / Choe, Yoong-Kee / Ohkubo, Takahiro et al. | 2015
- 31453
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Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximationKottmann, Jakob S. / Höfener, Sebastian / Bischoff, Florian A. et al. | 2015
- 31463
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Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atomsEspinosaLeal, L. A. / Karpenko, A. / Caro, M. A. / Lopez-Acevedo, O. et al. | 2015
- 31463
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Optimizing a parametrized Thomas–Fermi–Dirac–Weizsäcker density functional for atomsEspinosa Leal, L. A. / Karpenko, A. / Caro, M. A. / Lopez-Acevedo, O. et al. | 2015
- 31472
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A real-space stochastic density matrix approach for density functional electronic structureBeck, Thomas L. et al. | 2015
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Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energiesKhoromskaia, Venera et al. | 2015
- 31516
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Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic systemChakraborty, Debdutta / Kar, Susmita / Chattaraj, Pratim Kumar et al. | 2015
- 31542
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High order forces and nonlocal operators in a Kohn–Sham HamiltonianScott Bobbitt, N. / Schofield, Grady / Lena, Charle / Chelikowsky, James R. et al. | 2015
- 31558
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An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculationsNagy, Szilvia / Pipek, Jáno et al. | 2015
- 31566
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Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elementsBugeanu, Monica / Di Remigio, Roberto / Mozgawa, Krzysztof / Reine, Simen Sommerfelt / Harbrecht, Helmut / Frediani, Luca et al. | 2015
- 31582
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Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculationsGenovese, Luigi / Deutsch, Thierry et al. | 2015
- 31592
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From cellulose fibrils to single chains: understanding cellulose dissolution in ionic liquidsYuan, Xueming / Cheng, Gang et al. | 2015
- 31608
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Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticityGutiérrez-Arzaluz, Lui / Cortés-Guzmán, Fernando / Rocha-Rinza, Tomá / Peón, Jorge et al. | 2015
- 31613
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Deviation of polarity from linearity in liquid mixtures containing an ionic liquidBeniwal, Vijay / Shukla, Shashi K. / Kumar, Anil et al. | 2015
- 31613
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Deviation of polarity from linearity in liquid mixtures containing an ionic liquidElectronic supplementary information (ESI) available: Experimental details such as synthesis and characterization of [C4C1im][BF4], and calculation of the ENT parameter using a UV-vis spectrophotometer. See DOI: 10.1039/c5cp05921fShukla, Shashi K et al. | 2015
- 31618
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Strain and temperature dependent absorption spectra studies for identifying the phase structure and band gap of EuTiO3 perovskite filmsJiang, Kai / Zhao, Run / Zhang, Peng / Deng, Qinglin / Zhang, Jinzhong / Li, Wenwu / Hu, Zhigao / Yang, Hao / Chu, Junhao et al. | 2015
- 31624
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Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorineVaradwaj, Pradeep R. / Varadwaj, Arpita / Jin, Bih-Yaw et al. | 2015
- 31646
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π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicalsTeki, Yoshio / Miyamoto, Sadaharu / Koide, Kentaro et al. | 2015
- 31646
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p-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicalsTeki, Y. / Miyamoto, S. / Koide, K. et al. | 2015
- 31653
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Contact angles and wettability of ionic liquids on polar and non-polar surfacesPereira, Matheus M. / Kurnia, Kiki A. / Sousa, Filipa L. / Silva, Nuno J. O. / Lopes-da-Silva, José A. / Coutinho, João A. P. / Freire, Mara G. et al. | 2015
- 31662
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Quantitative monitoring of the removal of non-encapsulated material external to filled carbon nanotube samplesMartincic, Marku / Pach, Elzbieta / Ballesteros, Belén / Tobias, Gerard et al. | 2015
- 31670
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A new look at oxide formation at the copper/electrolyte interface by in situ spectroscopiesToparli, Cigdem / Sarfraz, Adnan / Erbe, Andrea et al. | 2015
- 31680
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Probing the effects of 2D confinement on hydrogen dynamics in water and ice adsorbed in graphene oxide spongesRomanelli, Giovanni / Senesi, Roberto / Zhang, Xuan / Loh, Kian Ping / Andreani, Carla et al. | 2015
- 31685
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Variable electronic properties of lateral phosphorene–graphene heterostructuresTian, Xiaoqing / Liu, Lin / Du, Yu / Gu, Juan / Xu, Jian-bin / Yakobson, Boris I. et al. | 2015
- 31693
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Transferability of the coarse-grained potentials for trans-1,4-polybutadieneGao, Peiyuan / Guo, Hongxia et al. | 2015
- 31707
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Evidence for localized moment picture in Mn-based Heusler compoundsKarel, J. / Bernardi, F. / Wang, C. / Stinshoff, R. / Born, N.-O. / Ouardi, S. / Burkhardt, U. / Fecher, G. H. / Felser, C. et al. | 2015
- 31715
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Theoretical study of the coordination behavior of formate and formamidoximate with dioxovanadium(v) cation: implications for selectivity towards uranylMehio, Nada / Johnson, J. Casey / Dai, Sheng / Bryantsev, Vyacheslav S. et al. | 2015
- 31727
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Probing the dynamics of highly excited toluene on the fs timescalePapadopoulou, C. C. / Kaziannis, S. / Kosmidis, C. et al. | 2015
- 31735
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The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?Vaqueiro, P. / Al Orabi, R. A. R. / Luu, S. D. N. / Guélou, G. / Powell, A. V. / Smith, R. I. / Song, J.-P. / Wee, D. / Fornari, M. et al. | 2015
- 31741
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Testing the transferability of a coarse-grained model to intrinsically disordered proteinsRutter, Gil O. / Brown, Aaron H. / Quigley, David / Walsh, Tiffany R. / Allen, Michael P. et al. | 2015
- 31758
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Coupled phase field, heat conduction, and elastodynamic simulations of kinetic superheating and nanoscale melting of aluminum nanolayer irradiated by picosecond laserHwang, Yong Seok / Levitas, Valery I. et al. | 2015
- 31769
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Understanding the fundamentals of redox mediators in Li–O2 batteries: a case study on nitroxidesBergner, Benjamin J. / Hofmann, Christine / Schürmann, Adrian / Schröder, Daniel / Peppler, Klau / Schreiner, Peter R. / Janek, Jürgen et al. | 2015
- 31790
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LiNi0.5Mn1.5O4 high-voltage cathode coated with Li4Ti5O12: a hard X-ray photoelectron spectroscopy (HAXPES) studySachs, Malte / Gellert, Michael / Chen, Min / Drescher, Hans-Jörg / Kachel, Stefan Renato / Zhou, Han / Zugermeier, Malte / Gorgoi, Mihaela / Roling, Bernhard / Gottfried, J. Michael et al. | 2015
- 31801
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A microwave molecular solution based approach towards high-κ-tantalum(v)oxide nanoparticles: synthesis, dielectric properties and electron paramagnetic resonance spectroscopic studies of their defect chemistryHoffmann, R. C. / Kaloumenos, M. / Spiehl, D. / Erdem, E. / Repp, S. / Weber, S. / Schneider, J. J. et al. | 2015
- 31801
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A microwave molecular solution based approach towards high-k-tantalum(V)oxide nanoparticles: synthesis, dielectric properties and electron paramagnetic resonance spectroscopic studies of their defect chemistryHoffmann, R. C. / Kaloumenos, M. / Spiehl, D. / Erdem, E. / Repp, S. / Weber, S. / Schneider, J. J. et al. | 2015
- 31810
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Order and disorder in quaternary atomic laminates from first-principles calculationsDahlqvist, Martin / Rosen, Johanna et al. | 2015
- 31822
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Enhanced field-emission of silver nanoparticle–graphene oxide decorated ZnO nanowire arraysWang, Guojing / Li, Zhengcao / Li, Mingyang / Liao, Jiecui / Chen, Chienhua / Lv, Shasha / Shi, Chuanqing et al. | 2015
- 31830
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Self-assembly of block copolymers on lithographically patterned template with ordered postsXu, Dan / Liu, Hong / Xue, Yao-Hong / Sun, Yan-Bo et al. | 2015
- 31839
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The tricyanomethanide anion favors low viscosity of the pure ionic liquid and its aqueous mixturesChaban, Vitaly V. et al. | 2015
- 31850
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Hierarchical 3D ZnIn2S4/graphene nano-heterostructures: their in situ fabrication with dual functionality in solar hydrogen production and as anodes for lithium ion batteriesKale, Sayali B. / Kalubarme, Ramchandra S. / Mahadadalkar, Manjiri A. / Jadhav, Harsharaj S. / Bhirud, Ashwini P. / Ambekar, Jalinder D. / Park, Chan-Jin / Kale, Bharat B. et al. | 2015
- 31862
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Morphology-dependent interplay of reduction behaviors, oxygen vacancies and hydroxyl reactivity of CeO2 nanocrystalsGao, Yuxian / Li, Rongtan / Chen, Shilong / Luo, Liangfeng / Cao, Tian / Huang, Weixin et al. | 2015
- 31872
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Computational prediction of the electronic structure and optical properties of graphene-like β-CuN3Electronic supplementary information (ESI) available: Computational details and additional results. See DOI: 10.1039/c5cp06208jJing, Yu et al. | 2015
- 31872
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Computational prediction of the electronic structure and optical properties of graphene-like b-CuN3Zhang, X. / Zhao, X. / Jing, Y. / Wu, D. / Zhou, Z. et al. | 2015
- 31872
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Computational prediction of the electronic structure and optical properties of graphene-like β-CuN3Zhang, Xu / Zhao, Xudong / Jing, Yu / Wu, Dihua / Zhou, Zhen et al. | 2015
- 31877
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Equilibrium and dynamical properties of polymer chains in random medium filled with randomly distributed nano-sized fillersLi, Chao-Yang / Luo, Meng-Bo / Huang, Jian-Hua / Li, Hong et al. | 2015
- 31887
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Molecular dynamics simulations of the enhanced recovery of confined methane with carbon dioxideYuan, Quanzi / Zhu, Xueyan / Lin, Kui / Zhao, Ya-Pu et al. | 2015
- 31894
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The effect of meta coupling on colour purity, quantum yield, and exciton utilizing efficiency in deep-blue emitters from phenanthroimidazole isomersWang, Zhiming / Li, Xueying / Zhang, Wanyu / Zhang, Shitong / Li, Hui / Yu, Zhenqiang / Chen, Yanming / Lu, Ping / Chen, Ping et al. | 2015
- 31902
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Two-dimensional carbon-based conductive materials with dynamically controlled asymmetric Dirac conesMiguel, Delia / Márquez, Irene R. / Álvarez de Cienfuegos, Lui / Fuentes, Noelia / Rodríguez-Bolivar, Salvador / Cárdenas, Diego J. / Mota, Antonio J. / Gómez-Campos, Francisco / Cuerva, Juan M. et al. | 2015
- 31911
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Anomalous twisting strength of tilt grain boundaries in armchair graphene nanoribbonsLiu, XiaoYi / Wang, FengChao / Wu, HengAn et al. | 2015
- 31917
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Theoretical tools to distinguish O-ylides from O-ylidic complexes in carbene–solvent interactionsGómez, Sara / Restrepo, Albeiro / Hadad, C. Z. et al. | 2015
- 31931
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Ullmann coupling mediated assembly of an electrically driven altitudinal molecular rotorMurphy, Colin J. / Smith, Zachary C. / Pronschinski, Alex / Lewis, Emily A. / Liriano, Melissa L. / Wong, Chloe / Ivimey, Christopher J. / Duffy, Mitchell / Musial, Wojciech / J. Therrien, Andrew et al. | 2015
- 31938
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Ligand influence on the electronic spectra of monocationic copper–bipyridine complexesXu, Shuang / Gozem, Samer / Krylov, Anna I. / Christopher, Casey R. / Mathias Weber, J. et al. | 2015
- 31947
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When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics studyKislenko, Sergey A. / Nikitina, Victoria A. / Nazmutdinov, Renat R. et al. | 2015
- 31956
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Synthesis of branched Pd nanocrystals with tunable structures, their growth mechanism, and enhanced electrocatalytic propertiesGuo, Xueli / Tan, Yiwei et al. | 2015
- 31966
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Effects of various kinetic rates of FtsZ filaments on bacterial cytokinesisHe, Zi / Liu, Zhuan / Guo, Kunkun / Ding, Lina et al. | 2015
- 31978
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Excited-state dynamics of guanosine in aqueous solution revealed by time-resolved photoelectron spectroscopy: experiment and theoryBuchner, Franziska / Heggen, Berit / Ritze, Hans-Hermann / Thiel, Walter / Lübcke, Andrea et al. | 2015
- 31988
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Synthesis of hollow cobalt oxide nanopowders by a salt-assisted spray pyrolysis process applying nanoscale Kirkendall diffusion and their electrochemical propertiesJu, Hyeon Seok / Cho, Jung Sang / Kim, Jong Hwa / Choi, Yun Ju / Kang, Yun Chan et al. | 2015
- 31988
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Synthesis of hollow cobalt oxide nanopowders by a salt-assisted spray pyrolysis process applying nanoscale Kirkendall diffusion and their electrochemical propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06206cCho, Jung Sang et al. | 2015
- 31995
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Magnetic properties of C–N planar structures: d0 ferromagnetism and half-metallicityBrito, W. H. / da Silva-Araújo, Joice / Chacham, H. et al. | 2015
- 32000
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On the formation of pyridine in the interstellar mediumParker, Dorian S. N. / Kaiser, Ralf I. / Kostko, Oleg / Troy, Tyler P. / Ahmed, Musahid / Sun, Bing-Jian / Chen, Shih-Hua / Chang, A. H. H. et al. | 2015
- 32009
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Stability of two-dimensional PN monolayer sheets and their electronic propertiesMa, ShuangYing / He, Chaoyu / Sun, L. Z. / Lin, Haiping / Li, Youyong / Zhang, K. W. et al. | 2015
- 32016
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How can carbon favor planar multi-coordination in boron-based clusters? Global structures of CBxEy2− (E = Al, Ga, x + y = 4)Cui, Zhong-hua / Sui, Jing-jing / Ding, Yi-hong et al. | 2015
- 32023
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Photoacids as a new fluorescence tool for tracking structural transitions of proteins: following the concentration-induced transition of bovine serum albuminAmdursky, Nadav et al. | 2015
- 32044
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Effect of salts on the solubility of ionic liquids in water: experimental and electrolyte Perturbed-Chain Statistical Associating Fluid TheoryNeves, Catarina M. S. S. / Held, Christoph / Mohammad, Sultan / Schleinitz, Miko / Coutinho, João A. P. / Freire, Mara G. et al. | 2015
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The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?Electronic supplementary information (ESI) available: Final observed, calculated and difference profiles for neutron refinements, with final refined parameters and selected bond distances and angles; phonon dispersion curves, vibrational density of states, maps of total energy response to atomic displacements, and calculated Born effective charges. See DOI: 10.1039/c5cp06192jLuu, S. D. N et al. | 2015