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Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study
(Soc Brasileira QuimicaSao PauloBrasil, 2007)
Protein-Cofactor Interactions in Bacterial Reaction Centers from Rhodobacter sphaeroides R-26: II. Geometry of the Hydrogen Bonds to the Primary Quinone QA- by 1H and 2H ENDOR Spectroscopy
(Cell Press, 2007-12)
The geometry of the hydrogen bonds to the two carbonyl oxygens of the semiquinone QA- in the reaction center (RC) from the photosynthetic purple bacterium Rhodobacter sphaeroides R-26 were determined by fitting a spin ...
Infrared Spectral Evidence And Dft Calculations Of Hydrogen-bonding And Molecular Structures Of Acetogenins
(Elsevier Science BVAmsterdam, 2017)
Double formates Ba2M(HCOO)(6)(H2O)(4) (M =Co, Ni, Cu, Zn): crystal structures and hydrogen bonding systems
(ELSEVIER, 2004-07-16)
The crystal structures of four members in the isomorphous series, Ba2M(HCOO)(6)(H2O)(4) (M = Co, Ni, Cu, Zn) are presented and thoroughly discussed. Discrepancies with a previous structural report on the Cu isolog [Z. ...
Experimental and theoretical investigation of NMR (2)J(HH) coupling constant on six-membered ring systems containing oxygen or sulfur atoms
(John Wiley & Sons LtdChichesterInglaterra, 2007)
Hydrogen bonds and asymmetrical heat diffusion in alpha-helices. A computational analysis
(Elsevier, 2015)
In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of ...
Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces
(American Chemical Society, 2015-08)
Experimental and theoretical studies suggest that the hydrophobicity of chemically heterogeneous surfaces may present important nonlinearities as a function of composition. In this article, this issue is systematically ...
Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
(Amer Inst PhysicsMelvilleEUA, 2008)
Hydrogen Adsorption on PdGa(100), (111) and (-1-1-1) Surfaces: A DFT Study
(Pergamon-Elsevier Science Ltd, 2014-02)
Hydrogen adsorption on PdGa intermetallic compound is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(100), (111) and (111) surfaces and H bonding after adsorption ...