Search results for "graph"

showing 10 items of 55700 documents

CCDC 179963: Experimental Crystal Structure Determination

2002

Related Article: S.Arndt, T.P.Spaniol, J.Okuda|2002|Chem.Commun.||896|doi:10.1039/b201613n

(147101316-Hexaoxacyclooctadecane)-bis((trimethylsilyl)methyl)-lutetium(iii) triphenyl((trimethylsilyl)methyl)borate 12-dichloroethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2131014: Experimental Crystal Structure Determination

2022

Related Article: Braulio M. Puerta Lombardi, Ethan R. Pezoulas, Roope A. Suvinen, Alexander Harrison, Zachary S. Dubrawski, Benjamin S. Gelfand, Heikki M. Tuononen, Roland Roesler|2022|Chem.Commun.|58|6482|doi:10.1039/D2CC01476A

(18-bis[26-bis(propan-2-yl)phenyl]-2277-tetramethyl-12345678-octahydro-3a5a-ethanopyrrolo[32-g]indol-1-ium radical) tetrafluoroborate unknown solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 804806: Experimental Crystal Structure Determination

2013

Related Article: D.H.Nguyen, J.Bayardon, C.Salomon-Bertrand, S.Juge, P.Kalck, J.-C.Daran, M.Urrutigoity, M.Gouygou|2012|Organometallics|31|857|doi:10.1021/om2008265

(1-((lambda^5^-Boranyl(diphenyl)phosphoranyl)methyl)-25-diphenyl-1H-phosphole-HH'P)-(eta^2^eta^2^-cyclo-octa-15-diene)-rhodium tetrafluoroborateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1952092: Experimental Crystal Structure Determination

2020

Related Article: Xueer Zhou, Petra Vasko, Jamie Hicks, M. Ángeles Fuentes, Andreas Heilmann, Eugene L. Kolychev, Simon Aldridge|2020|Dalton Trans.|49|9495|doi:10.1039/D0DT01960G

(1-(2-(t-butylamido)ethyl)-3-mesitylimidazol-2-ylidene)-bromo-germaniumSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1952094: Experimental Crystal Structure Determination

2020

Related Article: Xueer Zhou, Petra Vasko, Jamie Hicks, M. Ángeles Fuentes, Andreas Heilmann, Eugene L. Kolychev, Simon Aldridge|2020|Dalton Trans.|49|9495|doi:10.1039/D0DT01960G

(1-(2-(t-butylamido)ethyl)-3-mesitylimidazol-2-ylidene)-germanium tetrakis(tris(trifluoromethyl)methoxy)-aluminiumSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1952093: Experimental Crystal Structure Determination

2020

Related Article: Xueer Zhou, Petra Vasko, Jamie Hicks, M. Ángeles Fuentes, Andreas Heilmann, Eugene L. Kolychev, Simon Aldridge|2020|Dalton Trans.|49|9495|doi:10.1039/D0DT01960G

(1-(2-(t-butylamido)ethyl)-3-t-butylimidazol-2-ylidene)-germanium tetrakis(tris(trifluoromethyl)methoxy)-aluminiumSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1824869: Experimental Crystal Structure Determination

2018

Related Article: María Frutos, Mar Gómez-Gallego, Elena A. Giner, Miguel A. Sierra, Carmen Ramírez de Arellano|2018|Dalton Trans.|47|9975|doi:10.1039/C8DT02296H

(1-(3-methyl-4-phenyl-123-triazol-3-ium-15-diyl)-12-dicarba-closo-dodecaborane(11))-chloro-gold(i)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 296487: Experimental Crystal Structure Determination

2006

Related Article: Hyui Sul Lee, M.Niemeyer|2006|Inorg.Chem.|45|6126|doi:10.1021/ic060873f

(1-(eta^6^-2'4'6'-triisopropylbiphenyl-2-yl)-3-(eta^5^-2'4'6'-triisopropylbiphenyl-2-yl)triazenido)-potassiumSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1855149: Experimental Crystal Structure Determination

2019

Related Article: Pasi Salonen, Anssi Peuronen, Jari Sinkkonen, Ari Lehtonen|2019|Inorg.Chim.Acta|489|108|doi:10.1016/j.ica.2019.02.011

(1-{[35-di-t-butyl-2-oxidophenyl]methyl}prolinato)-(methanol)-(methanolato)-(oxo)-vanadiumSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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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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