Search results for "Oat"

showing 10 items of 4347 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 680518: Experimental Crystal Structure Determination

2009

Related Article: A.Dobrov, V.B.Arion, S.Shova, A.Roller, E.Rentschler, B.K.Keppler|2008|Eur.J.Inorg.Chem.||4140|doi:10.1002/ejic.200800605

(M)-tris(mu~2~-methyl N-[(hydrazinyl(methylsulfanyl)methylidene]-hydrazinecarbohydrazonothioato-NN'N''N''')-di-nickel(ii)) tetra-iodide hydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 930873: Experimental Crystal Structure Determination

2013

Related Article: Rubén Gil-García, Roberto Fraile, Bruno Donnadieu, Gotzon Madariaga, Vaidas Januskaitis, Jordi Rovira, Lucía González, Joaquín Borrás, Francisco Javier Arnáiz, Javier García-Tojal|2013|New J.Chem.|37|3568|doi:10.1039/C3NJ00321C

(Pyridine-2-carboxylato)-(N'-((pyridin-2-yl)methylene)carbamohydrazonothioato)-copper(ii) trihydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1919952: Experimental Crystal Structure Determination

2019

Related Article: Tamara Tŏpala, Alejandro Pascual–Álvarez, M. Ángeles Moldes–Tolosa, Andreea Bodoki, Alfonso Castiñeiras, Javier Torres, Carlos del Pozo, Joaquín Borrás, Gloria Alzuet–Piña|2020|J.Inorg.Biochem.|202|110823|doi:10.1016/j.jinorgbio.2019.110823

(benzoato)-{N-[2-(pyridin-2-yl)ethyl]quinoline-8-sulfonamidato}-copper(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1439890: Experimental Crystal Structure Determination

2016

Related Article: Emilio Escrivà, José-Vicente Folgado, Guillermo Mínguez Espallargas, Lucia Soto, Amparo Sancho, Lourdes Perelló, Rosa Ortíz|2016|Polyhedron|112|137|doi:10.1016/j.poly.2016.03.041

(bis(1H-imidazol-2-yl)methanone)-(ethanedioato)-copper(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1429014: Experimental Crystal Structure Determination

2016

Related Article: Balasubramaniam Arul Prakasam, Anssi Peuronen, Manu Lahtinen, Manickavachagam Muruganandham, Erkki Kolehmainen, Esa Haapaniemi, Mika Sillanpää|2017|Polyhedron|123|453|doi:10.1016/j.poly.2016.11.027

(butyl(4-methylbenzyl)carbamodithioato)-chloro-triphenylphosphine-nickelSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1439889: Experimental Crystal Structure Determination

2016

Related Article: Emilio Escrivà, José-Vicente Folgado, Guillermo Mínguez Espallargas, Lucia Soto, Amparo Sancho, Lourdes Perelló, Rosa Ortíz|2016|Polyhedron|112|137|doi:10.1016/j.poly.2016.03.041

(ethanedioato)-(2-((1H-imidazol-2-yl)methyl)-1H-imidazole)-copper(ii) dihydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1923203: Experimental Crystal Structure Determination

2020

Related Article: Abhisek Banerjee, Snehasis Banerjee, Carlos J. Gómez García, Samia Benmansour, Shouvik Chattopadhyay|2019|ACS Omega|4|20634|doi:10.1021/acsomega.9b02764

(mu-azido)-bis(mu-3-nitrobenzoato)-bis(mu-22'-[propane-13-diylbis(azanediylmethylene)]bis(6-ethoxyphenolato))-bis(azido)-di-cobalt(ii)-di-cobalt(iii) hexafluorophosphateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1923202: Experimental Crystal Structure Determination

2020

Related Article: Abhisek Banerjee, Snehasis Banerjee, Carlos J. Gómez García, Samia Benmansour, Shouvik Chattopadhyay|2019|ACS Omega|4|20634|doi:10.1021/acsomega.9b02764

(mu-azido)-bis(mu-3-nitrobenzoato)-bis(mu-22'-[propane-13-diylbis(azanediylmethylene)]bis(6-methoxyphenolato))-bis(azido)-di-cobalt(ii)-di-cobalt(iii) hexafluorophosphateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1049849: Experimental Crystal Structure Determination

2018

Related Article: Miguel Julve, Alain Gleizes, Lise Marie Chamoreau, Eliseo Ruiz, Michel Verdaguer|2018|Eur.J.Inorg.Chem.||509|doi:10.1002/ejic.201700935

(mu-ethanedioato)-diaqua-bis(22'-bipyridine)-bis(trifluoromethanesulfonato)-di-copper(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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