1,721,094 research outputs found
The influence of back-biting interractions in the polymerization of conjugated dienes in the presence of Ziegler-Natta catalysts
No full textStructural and magnetic properties of model spin probes in aqueous solution: an application of recent developments in density functional theory and in the polarizable continuum model
No full textRadical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods
No full textUnderstanding the role of stereoelectronic effects in determining collagen stability. 1. A quantum mechanical study of proline, hydroxyproline, and fluoroproline dipeptide analogues in aqueous solution
No full textEffective modeling of intrinsic and environmental effects on the structure and EPR parameters of nitroxides by an integrated QM/MM/PCM approach
No full textConformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
No full textRadical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods
No full textCONFORMATIONAL AND SPECTROSCOPIC ANALYSIS OF THE TYROSYL RADICAL DIPEPTIDE ANALOGUE IN THE GAS PHASE AND IN AQUEOUS SOLUTION BY A DENSITY FUNCTIONAL/CONTINUUM SOLVENT MODEL
No full textQuantum mechanical prediction of the magnetic titration curve of a nitroxide 'spin probe'
No full textThe mechanism of Ziegler-Natta polymerizatuion of 4-methyl-1,3pentadiene:a theoretical study
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