Search results for "rap"

showing 10 items of 74634 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
researchProduct

CCDC 1469010: Experimental Crystal Structure Determination

2016

Related Article: Filip Topić and Kari Rissanen|2016|J.Am.Chem.Soc.|138|6610|doi:10.1021/jacs.6b02854

(18-Crown-6) 1-methylthiourea bis(12345-pentafluoro-6-iodobenzene)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1469011: Experimental Crystal Structure Determination

2016

Related Article: Filip Topić and Kari Rissanen|2016|J.Am.Chem.Soc.|138|6610|doi:10.1021/jacs.6b02854

(18-Crown-6) 1-methylthiourea bis(12345-pentafluoro-6-iodobenzene)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1469017: Experimental Crystal Structure Determination

2016

Related Article: Filip Topić and Kari Rissanen|2016|J.Am.Chem.Soc.|138|6610|doi:10.1021/jacs.6b02854

(18-Crown-6) 1-methylthiourea bis(1245-tetrafluoro-36-dibromobenzene)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 222577: Experimental Crystal Structure Determination

2004

Related Article: M.Alajarin, A.Vidal, F.Tovar, M.C.R.de Arellano|2004|Tetrahedron:Asymm.|15|489|doi:10.1016/j.tetasy.2003.11.025

(1R*2R*8S*)-12-cis-18-trans-28-Dimethyl-1-(4-nitrophenyl)-2-phenyl-12-dihydroazeto[21-b]quinazolineSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

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
researchProduct

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
researchProduct

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
researchProduct

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
researchProduct

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
researchProduct