Search results for "Orbital analysis"

showing 3 items of 3 documents

Cation Environment in BaCeO3-Based Protonic Conductors: a Computational Study

2009

Geometry calculations were performed on pure BaCeO(3) fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking into consideration and balancing the consistency of the results against the computational cost. The calculated structures and energetics parameter, as well as the detailed orbital analysis performed on the corresponding BaCeO(3) derivatives allowed us to explain experimental findings and to develop a procedure to study the cationic octahedral environment of doped X:BaCeO(3) (X = Y, In) and undope…

Basis (linear algebra)ChemistryDopingElectronic structureCondensed Matter::Materials ScienceOctahedronComputational chemistryChemical physicsOrthorhombic crystal systemperovskite computational chemistryPhysical and Theoretical ChemistryElectrical conductorOrbital analysisMonoclinic crystal system
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Host–guest inclusion complexes between peracetylated β-cyclodextrin and diphenyl(4-phenylphenyl)phosphine : computational studies

2006

PM3 and molecular dynamic calculations were performed upon the inclusion complexation of peracetylated β-cyclodextrin (Per-Ac-β-CD) with diphenyl(4-phenylphenyl)phosphine (DBP). Results show that the 4-phenylphenyl part of the DBP phosphine fits tightly in the cavity of the Per-Ac-β-CD, leading to the formation of stable inclusion complexes. Complexation energies indicate that the complex formed via the primary side of the Per-Ac-β-CD is more stable than that formed via the secondary side. Electrostatic potential mapping and frontier orbital analysis suggest that van der Waals interaction constitute a major driving force in the complexation of the DBP and Per-Ac-β-CD.

chemistry.chemical_classificationCyclodextrin010405 organic chemistryStereochemistryChemistry[CHIM.MATE]Chemical Sciences/Material chemistry010402 general chemistryCondensed Matter Physics01 natural sciencesBiochemistryMedicinal chemistry0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrysymbols.namesakeSecondary sidechemistry.chemical_compoundMolecular dynamicssymbols[CHIM]Chemical SciencesPhysical and Theoretical Chemistryvan der Waals forceOrbital analysisPhosphineComputingMilieux_MISCELLANEOUS
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Outbursts Large and Small from EXO 2030+375

2008

During the summer of 2006, the accreting X-ray pulsar EXO 2030+375 underwent its first giant outburst since its discovery in 1985. Our observations include the first ever of the rise of a giant outburst of EXO 2030+375. EXO 2030+375 was monitored daily with the Rossi X-ray Timing Explorer (RXTE) from 2006 June through 2007 May. During the giant outburst, we discovered evidence for a cyclotron feature at ~11 keV. This feature was confidently detected for about 90 days, during the brighter portion of the outburst. Daily observations of the next five EXO 2030+375 orbits detected pulsations at all orbital phases and normal outbursts shifted to a later orbital phase than before the giant outburs…

PhysicsBe starAstrophysics::High Energy Astrophysical PhenomenaAstrophysics (astro-ph)FOS: Physical sciencesAstronomy and AstrophysicsAstrophysicsAstrophysicsAccretion discPulsarSpace and Planetary ScienceAstrophysics::Solar and Stellar AstrophysicsAstrophysics::Earth and Planetary AstrophysicsOrbital analysisAstrophysics::Galaxy Astrophysics
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