Search results for " ab initio"

showing 5 items of 25 documents

The SIESTA method applied to the study of renewable fuel synthesis

2014

Renewable ab initio
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Through-space spin-spin coupling in acetylenic systems. Ab initio and DFT calculations

2003

Abstract: We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings ( J CH and J HH ) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4-ethynylphenanthrene). Within regions where the interaction is stabilizing J HH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane complex J CH is also very small, whereas in the acetylene-benzene complex and the acetylene dimer it shows a relatively large dependence on the tilt angle from the T-shaped arrangement, for which the smallest values are calculated, to a parallel slipped arrangement where J CH is ca. 0.5…

Through-space couplingDimerAb initioDFTCatalysisspin-spin couplinglcsh:ChemistryInorganic Chemistrychemistry.chemical_compoundsymbols.namesakeNMR spectroscopyComputational chemistryThrough-space coupling / NMR / ab initio / DFTPhysics::Atomic and Molecular ClustersPhysics::Chemical PhysicsPhysical and Theoretical ChemistryNMR spectroscopy; computational chemistry; spin-spin couplingSpin (physics)lcsh:QH301-705.5Molecular BiologySpectroscopyCouplingab initioChemistryOrganic ChemistryGeneral MedicineNuclear magnetic resonance spectroscopycomputational chemistryNMRComputer Science ApplicationsCrystallographylcsh:Biology (General)lcsh:QD1-999AcetyleneCovalent bondsymbolsCondensed Matter::Strongly Correlated ElectronsComputingMethodologies_GENERALvan der Waals force
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Precise branching ratios to unbound 12C states from 12N and 12B β-decays

2009

6 pages, 2 tables, 4 figures.--PACS nrs.: 21.45.-v; 23.40.-s; 27.20.+n; 21.60.De.--Printed version published Aug 3, 2009

branching ratiosPhysicsNuclear and High Energy PhysicsChiral perturbation theory[PACS] β decayBranching fractionNuclear shell model[PACS] Ab initio methods[PACS] β decay; double β decay; electron and muon captureAlpha particleFew-body systems[PACS] Few-body systemselectron and muon capturedouble β decay6 ≤ A ≤ 19 [[PACS] Properties of specific nuclei listed by mass ranges]Double beta decayExcited stateAtomic physics[PACS] Properties of specific nuclei listed by mass ranges: 6 ≤ A ≤ 19Nucleonbeta-decayC12
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N-metylowane peptydy jako nadzieja medycyny

2012

metody ab initiobłony liposomowepeptydyanaliza konformacyjnaN-metylowanie
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Applications of Quantum Chemistry in Spectroscopy: Molecules, Complexes of Van der Waals, trapped Molecules

2009

I described in this memory my activities as a researcher at Tomsk well before 2003, in succession to the State University of Tomsk in the Faculty of Physics, Institute of Physics of Siberia, and the Institute of 'Atmospheric Optics, in France since then, mostly at the University of Bourgogne (ICB), but also at the University of Lille I (PhLAM) and the University of Marne-la-Vallée (LCT). Part of my work has been dedicated to the evaluation by calculating ab initio of rovibrational constants for quasi-spherical molecules. The centrifugal distortion constants and the dipole moment of the molecule SO2F2 were calculated to validate the tensor theory and interpreter the spectrum. I twas shown th…

photophysics and photochemistry of molecules and molecular systemsSpectroscopie moléculairemolecular modelingab initio calculationsmodélisation moléculaireMolecular spectroscopyphotophysique et photochimie de molécules et de systémes molèculairescalculs ab initio[PHYS] Physics [physics]
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