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The two-pathway model for the catch-slip transition in biological adhesion.
TLDR
Analytically how a physical model whereby the ligand escapes the receptor binding site via two alternative routes, a catch-pathway that is opposed by the applied force and a slip-pathways that is promoted by force is described.
Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-TiO2 interface.
TLDR
The NA simulation resolves the controversy regarding the origin of the ultrafast ET by showing that although ultrafast transfer is possible with the NA mechanism, it proceeds mostly adiabatically in the alizarin-TiO2 system.
Isomerization of all-trans-retinol to cis-retinols in bovine retinal pigment epithelial cells: dependence on the specificity of retinoid-binding proteins.
TLDR
Evidence is presented that all-trans-retinol is unstable in the presence of H(+) and rearranges to anhydro retinol through a carbocation intermediate, which can be trapped by alcohols to form retro-retinyl ethers and strengthens the idea that the isomerization reaction is driven by mass action and may occur via carbocation Intermediate.
Guest-Host Cooperativity in Organic Materials Greatly Enhances the Nonlinear Optical Response
TLDR
The experimentally observed increase in the nonlinear optical response of two representative classes of EO chromophore−EO dendrimer and EO Chromophore+EO polymer mixtures relative to the response of the isolated components is described quantitatively herein by a physical model that accounts for cooperativity in the guest−host interactions.
Detection of nucleic acids with graphene nanopores: ab initio characterization of a novel sequencing device.
TLDR
It is shown that the nucleotide conductance spectrum is affected little by its orientation inside the graphene nanopore, and the proposed technique may be extremely useful for real applications in developing ultrafast, low-cost DNA sequencing methods.
Colloidal semiconductor quantum dots with tunable surface composition.
TLDR
Calculations suggest that electronic states inside the band gap arising from surface sulfur atoms could trap charges, thus inhibiting radiative recombination and facilitating nonradiative relaxation.
Microscopic structure and dynamics of LiBF4 solutions in cyclic and linear carbonates.
TLDR
The strong coordination of the ions by the polar, cyclic components of the solvent mixtures established in the simulations suggests that the less polar linear component can be optimized in order to reduce electrolyte viscosity and to achieve high electrical conductivity.
Acetonitrile boosts conductivity of imidazolium ionic liquids.
TLDR
Unexpectedly, long-tailed imidazolium cations demonstrate the sharpest conductivity boost and is motivated to revisit an application of RTIL/ACN binary systems as advanced electrolyte solutions.
Mean-field molecular dynamics with surface hopping
Molecular dynamics simulations of many degree of freedom systems are often comprised of classical evolutions on quantum adiabatic energy surfaces with intermittent instantaneous hops from one surface
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations
In this paper, we explore in detail the way in which quantum decoherence is treated in different mixed quantum‐classical molecular dynamics algorithms. The quantum decoherence time proves to be a key
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