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showing 10 items of 41198 documents

Comparative theoretical study of the Ag–MgO (100) and (110) interfaces

1999

We have calculated the atomic and electronic structures of Ag–MgO(100) and (110) interfaces using a periodic (slab) model and an ab initio Hartree–Fock approach with a posteriori electron correlation corrections. The electronic structure information includes interatomic bond populations, effective charges, and multipole moments of ions. This information is analyzed in conjunction with the interface binding energy and the equilibrium distances for both interfaces for various coverages. There are significant differences between partly covered surfaces and surfaces with several layers of metal, and these can be understood in terms of electrostatics and the electron density changes. For complet…

(100) and (110) interfacesElectronic correlationChemistryBinding energyAb initioElectronic structureSurfaces and InterfacesElectrostaticsCondensed Matter PhysicsMolecular physicsSurfaces Coatings and FilmsCrystallographyAg–MgOAb initio quantum chemistry methodsImage interaction modelMonolayerAtomAdhesionMaterials ChemistryAdsorptionHartree–Fock methodSurface Science
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CCDC 1440374: Experimental Crystal Structure Determination

2016

Related Article: Kabali Senthilkumar, Krishnan Thirumoorthy, Claudia Dragonetti, Daniele Marinotto, Stefania Righetto, Alessia Colombo, Matti Haukka, Nallasamy Palanisami|2016|Dalton Trans.|45|11939|doi:10.1039/C6DT01590E

(23-bis(2-(ferrocenyl)ethenyl)quinoxaline)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 262732: Experimental Crystal Structure Determination

2005

Related Article: C.Faulmann, S.Dorbes, B.G.de Bonneval, G.Molnar, A.Bousseksou, C.J.Gomez-Garcia, E.Coronado, L.Valade|2005|Eur.J.Inorg.Chem.||3261|doi:10.1002/ejic.200500125

(4-azaheptamethylene-17-bis(salicylideneiminate))-(1-(pyridine-4-yl)-2-(N-methylpyrrol-2-yl)ethene)-iron(iii) bis(13-dithiole-2-thione-45-dithiolato)-nickelSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 262731: Experimental Crystal Structure Determination

2005

Related Article: C.Faulmann, S.Dorbes, B.G.de Bonneval, G.Molnar, A.Bousseksou, C.J.Gomez-Garcia, E.Coronado, L.Valade|2005|Eur.J.Inorg.Chem.||3261|doi:10.1002/ejic.200500125

(4-azaheptamethylene-17-bis(salicylideneiminate))-(1-(pyridine-4-yl)-2-(N-methylpyrrol-2-yl)ethene)-iron(iii) bis(13-dithiole-2-thione-45-dithiolato)-nickelSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 262734: Experimental Crystal Structure Determination

2005

Related Article: C.Faulmann, S.Dorbes, B.G.de Bonneval, G.Molnar, A.Bousseksou, C.J.Gomez-Garcia, E.Coronado, L.Valade|2005|Eur.J.Inorg.Chem.||3261|doi:10.1002/ejic.200500125

(4-azaheptamethylene-17-bis(salicylideneiminate))-(1-(pyridine-4-yl)-2-(N-methylpyrrol-2-yl)ethene)-iron(iii) bis(13-dithiole-2-thione-45-dithiolato)-nickelSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 262730: Experimental Crystal Structure Determination

2005

Related Article: C.Faulmann, S.Dorbes, B.G.de Bonneval, G.Molnar, A.Bousseksou, C.J.Gomez-Garcia, E.Coronado, L.Valade|2005|Eur.J.Inorg.Chem.||3261|doi:10.1002/ejic.200500125

(4-azaheptamethylene-17-bis(salicylideneiminate))-(1-(pyridine-4-yl)-2-(N-methylpyrrol-2-yl)ethene)-iron(iii) bis(13-dithiole-2-thione-45-dithiolato)-nickelSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1414523: Experimental Crystal Structure Determination

2016

Related Article: Vanessa Soto-Cerrato, Pilar Manuel-Manresa, Elsa Hernando, Silvia Calabuig-Fariñas, Alicia Martínez-Romero, Víctor Fernández-Dueñas, Kristoffer Sahlholm, Thomas Knöpfel, María García-Valverde, Ananda M. Rodilla, Eloisa Jantus-Lewintre, Rosa Farràs, Francisco Ciruela, Ricardo Pérez-Tomás, and Roberto Quesada|2015|J.Am.Chem.Soc.|137|15892|doi:10.1021/jacs.5b09970

(5-(1H-indol-2-yl)-3-methoxy-1H-pyrrol-2-yl)-N-(2-phenylethyl)methaniminium chlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 952664: Experimental Crystal Structure Determination

2013

Related Article: Naima Khiri-Meribout, Etienne Bertrand, Jérôme Bayardon, Marie-Joëlle Eymin, Yoann Rousselin, Hélène Cattey, Daniel Fortin, Pierre D. Harvey, and Sylvain Jugé|2013|Organometallics|32|2827|doi:10.1021/om400229p

(SS)-(-)-517-bis((Ferrocenyl(phenyl)phosphinoborane))-25262728-tetrapropoxycalix[4]arene dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1438418: Experimental Crystal Structure Determination

2016

Related Article: Vincent Rampazzi, Julien Roger, Régine Amardeil, Marie-José Penouilh, Philippe Richard, Paul Fleurat-Lessard, and Jean-Cyrille Hierso|2016|Inorg.Chem.|55|10907|doi:10.1021/acs.inorgchem.6b01318

(mu-11'22'-tetrakis(diphenylphosphino)-44'-di-t-butylferrocene)-trichloro-tri-gold dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 977988: Experimental Crystal Structure Determination

2014

Related Article: Yozane Hokai, Boruch Jurkowicz, Jacob Fernández-Gallardo, Nuruddinkodja Zakirkhodjaev, Mercedes Sanaú, Theodore R. Muth, María Contel|2014|J.Inorg.Biochem.|138|81|doi:10.1016/j.jinorgbio.2014.05.008

(mu-11'-bis(diphenylphosphino)ferrocene)-bis(benzenethiolato)-di-goldSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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