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Results 1 to 25 of 3991

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Structure of liquid Al and Al67Mg33 alloy: comparison between experiment and simulationKRARNER, M. J; MENDELEV, M. I; ASTA, M et al.Philosophical magazine (2003. Print). 2014, Vol 94, Num 16-18, pp 1876-1892, issn 1478-6435, 17 p.Article

Thiocyanate cadmium(II) complexes of 2,4,6-tri(2-pyridyl)-1,3,5-triazine ― Synthesis, structure and luminescence propertiesNAWROT, I; MACHURA, B; KRUSZYNSKI, R et al.Journal of luminescence. 2014, Vol 156, pp 240-254, issn 0022-2313, 15 p.Article

Computed electronic and optical properties of SnO2 under compressive stressMIGLIO, A; SANIZ, R; WAROQUIERS, D et al.Optical materials (Amsterdam). 2014, Vol 38, pp 161-166, issn 0925-3467, 6 p.Article

Adsorption of transition metal atoms (Co and Ni) on zigzag graphene nanoribbonZHIYONG WANG; JIANRONG XIAO; MING LI et al.Applied physics. A, Materials science & processing (Print). 2013, Vol 110, Num 1, pp 235-239, issn 0947-8396, 5 p.Article

Coupling Solid-State NMR with GIPAW ab Initio Calculations in Metal Hydrides and BorohydridesFRANCO, Federico; BARICCO, Marcello; CHIEROTTI, Michele R et al.Journal of physical chemistry. C. 2013, Vol 117, Num 19, pp 9991-9998, issn 1932-7447, 8 p.Article

Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowiresNUO LIU; NING LU; YAO, Yong-Xin et al.Journal of physics. D, Applied physics (Print). 2013, Vol 46, Num 13, issn 0022-3727, 135302.1-135302.5Article

Electronic Stability of Phosphine-Protected Au20 Nanocluster: Superatomic BondingYUAN YUAN; LONGJIU CHENG; JINLONG YANG et al.Journal of physical chemistry. C. 2013, Vol 117, Num 25, pp 13276-13282, issn 1932-7447, 7 p.Article

Enhanced Autoionization of Water at Phospholipid InterfacesMASHAGHI, Alireza; PARTOVI-AZAR, P; JADIDI, Tayebeh et al.Journal of physical chemistry. C. 2013, Vol 117, Num 1, pp 510-514, issn 1932-7447, 5 p.Article

Evolution of the structure and electronic properties of neutral and anion FeSμn (n = 1-7, μ = 0, ―1) clusters: A comprehensive analysisDING, Li-Ping; KUANG, Xiao-Yu; PENG SHAO et al.Journal of alloys and compounds. 2013, Vol 573, pp 133-141, issn 0925-8388, 9 p.Article

Partitioning schemes and non-integer box sizes for the box-counting algorithm in multifractal analysisTHIEM, Stefanie; SCHREIBER, Michael.The European physical journal. B, Condensed matter physics (Print). 2013, Vol 86, Num 2, issn 1434-6028, 48.1-48.10Article

Physics behind the minimum of relative entropy measures for correlationsHELD, Karsten; MAUSER, Norbert J.The European physical journal. B, Condensed matter physics (Print). 2013, Vol 86, Num 7, issn 1434-6028, 328.1-328.4Article

Prediction of Na+/NH4+ Exchange in Faujasite Zeolite by Molecular Dynamics Simulation and Thermodynamic Integration MethodLIN WANG; HUAI SUN.Journal of physical chemistry. C. 2013, Vol 117, Num 27, pp 14051-14060, issn 1932-7447, 10 p.Article

Quantum Isobaric Process in Ni2DONG, C. D; LEFKIDIS, G; HÜBNER, W et al.Journal of superconductivity and novel magnetism. 2013, Vol 26, Num 5, pp 1589-1594, issn 1557-1939, 6 p.Article

Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical SimulationsMOLINA-MONTES, Esther; DONADIO, Davide; HERNANDEZ-LAGUNA, Alfonso et al.Journal of physical chemistry. C. 2013, Vol 117, Num 15, pp 7526-7532, issn 1932-7447, 7 p.Article

Symmetry protection of quantum phase transitions in honeycomb latticeWEI, Jing-Hua; LEI CHEN.Physica. B, Condensed matter. 2013, Vol 432, pp 8-11, issn 0921-4526, 4 p.Article

Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2MATAR, S. F; PÖTTGEN, R; AL ALAM, A. F et al.Journal of solid state chemistry (Print). 2012, Vol 190, pp 191-195, issn 0022-4596, 5 p.Article

Electronic and Lattice Vibrational Properties of Cubic SrHfO3 from First-Principles CalculationsYANGTHAISONG, A.Journal of electronic materials. 2012, Vol 41, Num 3, pp 535-539, issn 0361-5235, 5 p.Article

Fully relativistic pseudopotential formalism under an atomic orbital basis: spin―orbit splittings and magnetic anisotropiesCUADRADO, R; CERDA, J. I.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 8, issn 0953-8984, 086005.1-086005.15Article

Symmetry-protected quantum phase transition in topological insulatorsLIU, L. F; ZHANG, X. L; KOU, S. P et al.The European physical journal. B, Condensed matter physics (Print). 2012, Vol 85, Num 8, issn 1434-6028, 85271.1-85271.6Article

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS projectANDRADE, Xavier; ALBERDI-RODRIGUEZ, Joseba; RUBIO, Angel et al.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 23, issn 0953-8984, 233202.1-233202.11Article

Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization ModelsVERSTRAELEN, Toon; SUKHOMLINOV, Sergey V; VAN SPEYBROECK, Veronique et al.Journal of physical chemistry. C. 2012, Vol 116, Num 1, pp 490-504, issn 1932-7447, 15 p.Article

Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSbMATAR, S. F; GAUDIN, E; CHEVALIER, B et al.Solid state sciences. 2011, Vol 13, Num 5, pp 948-952, issn 1293-2558, 5 p.Article

Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modellingBRIDDON, P. R; RAYON, M. J.Physica status solidi. B. Basic research. 2011, Vol 248, Num 6, pp 1309-1318, issn 0370-1972, 10 p.Article

Characterization and photocatalytic activity of Fe- and N-co-deposited TiO2 and first-principles study for electronic structureYEN, Chung-Chih; WANG, Da-Yung; CHANG, Li-Shin et al.Journal of solid state chemistry (Print). 2011, Vol 184, Num 8, pp 2053-2060, issn 0022-4596, 8 p.Article

Electron-Hole Asymmetry in the Dynamic Hubbard ModelBACH, G. H; MARSIGLIO, F.Journal of superconductivity and novel magnetism. 2011, Vol 24, Num 5, pp 1571-1575, issn 1557-1939, 5 p.Article

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