Search results for "C.C."

showing 10 items of 54981 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 133886: Experimental Crystal Structure Determination

2000

Related Article: S.Lochynski, B.Frackowiak, A.Siemieniuk, K.Piatkowski, Z.Ciunik, C.Wawrzenczyk|1999|Tetrahedron:Asymm.|10|1033|doi:10.1016/S0957-4166(99)00056-7

(1S2R3R5R2'S)-(+)-266-Trimethyl-3-hydroxy-3-(2-hydroxyprop-1-yl)-7-oxabicyclo(3.2.1)octaneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 807437: Experimental Crystal Structure Determination

2011

Related Article: R.Outouch, B.Boualy, M.A.Ali, L.E.Firdoussi, C.Rizzoli|2011|Acta Crystallogr.,Sect.E:Struct.Rep.Online|67|o195|doi:10.1107/S1600536810052323

(1S2R4S)-1-[(Benzylamino)methyl]-4-(prop-1-en-2-yl)cyclohexane-12-diolSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 880908: Experimental Crystal Structure Determination

2013

Related Article: N.Probst, A.Madarasz, A.Valkonen, I.Papai, K.Rissanen, A.Neuvonen, P.M.Pihko|2012|Angew.Chem.,Int.Ed.|51|8495|doi:10.1002/anie.201203852

(1S2S)-1-(35-bis(trifluoromethyl)phenyl)-3-(2-((1-(((2-(dimethylamino)cyclohexyl)carbamothioyl)amino)-23-dihydro-1H-inden-2-yl)oxy)-5-(trifluoromethyl)phenyl)ureaSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 285889: Experimental Crystal Structure Determination

2006

Related Article: B.Frackowiak, K.Ochalik, A.Bialonska, Z.Ciunik, C.Wawrzenczyk, S.Lochynski|2006|Tetrahedron:Asymm.|17|124|doi:10.1016/j.tetasy.2005.11.025

(1S3S7S9R)-(+)-1010-Dimethyl-3-iodomethyl-4-oxatricyclo(7.1.0^19^.0^37^)decan-5-oneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 285890: Experimental Crystal Structure Determination

2006

Related Article: B.Frackowiak, K.Ochalik, A.Bialonska, Z.Ciunik, C.Wawrzenczyk, S.Lochynski|2006|Tetrahedron:Asymm.|17|124|doi:10.1016/j.tetasy.2005.11.025

(1S3S7S9R)-(+)-3-Bromomethyl-1010-dimethyl-4-oxatricyclo(7.1.0^19^.0^37^)decan-5-oneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 699485: Experimental Crystal Structure Determination

2010

Related Article: O.Molokanova, G.Podoprygorina, M.Bolte, V.Bohmer|2009|Tetrahedron|65|7220|doi:10.1016/j.tet.2008.10.099

(2)-263943-tetrakis(pentyloxy)-18275564-tetraoxa-1012333547497072-octa-azaundecacyclo-[42.30.1.1373.159.1738.11317.12832.13640.-14246.15054.16569]-tetraoctacontane-11344871-tetrol 263943-tetrakis(pentyloxy)-18275564-tetraoxa-1012333547497072-octa-azaundecacyclo-[42.30.1.1373.159.1738.11317.12832.13640.14246.-15054.16569]-tetraoctaconta-13(76)5(84)6813(83)141628(82)293136(80)373942(79)434550(78)-515365(77)666873-tetracosaene-11344871-tetrone chloroform solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 924316: Experimental Crystal Structure Determination

2013

Related Article: Catarina V. Esteves, Pedro Lamosa, Rita Delgado, Judite Costa, Pauline Désogère, Yoann Rousselin, Christine Goze, and Franck Denat|2013|Inorg.Chem.|52|5138|doi:10.1021/ic400015v

(22'-(9-Oxa-1172025-tetraazatetracyclo[15.5.5.0^38^.0^1015^]heptacosa-357101214-hexaene-2025-diyl)diacetato)-copper(ii) hydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1000179: Experimental Crystal Structure Determination

2015

Related Article: Zsolt Szakonyi, István Zupkó, Reijo Sillanpää and Ferenc Fülöp|2014|Molecules|19|15918|doi:10.3390/molecules191015918

(2-(((4-fluorophenyl)carbamothioyl)amino)-66-dimethylbicyclo[3.1.1]hept-3-yl)methyl 1H-imidazole-1-carboxylateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 194089: Experimental Crystal Structure Determination

2003

Related Article: M.Poyatos, E.Mas-Marza, J.A.Mata, M.Sanau, E.Peris|2003|Eur.J.Inorg.Chem.||1215|doi:10.1002/ejic.200390157

(33'-(Pyridine-26-diyl)bis(1-n-butylimidazol-2-ylidene)-CC'N)-tribromo-rhodium(i)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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