3,066 research outputs found
Optical properties of current carrying molecular wires
We consider several fundamental optical phenomena involving single molecules
in biased metal-molecule-metal junctions. The molecule is represented by its
highest occupied and lowest unoccupied molecular orbitals, and the analysis
involves the simultaneous consideration of three coupled fluxes: the electronic
current through the molecule, energy flow between the molecule and
electron-hole excitations in the leads and the incident and/or emitted photon
flux. Using a unified theoretical approach based on the non-equilibrium Green
function method we derive expressions for the absorption lineshape (not an
observable but a ueful reference for considering yields of other optical
processes) and for the current induced molecular emission in such junctions. We
also consider conditions under which resonance radiation can induce electronic
current in an unbiased junction. We find that current driven molecular emission
and resonant light induced electronic currents in single molecule junctions can
be of observable magnitude under appropriate realizable conditions. In
particular, light induced current should be observed in junctions involving
molecular bridges that are characterized by strong charge transfer optical
transitions. For observing current induced molecular emission we find that in
addition to the familiar need to control the damping of molecular excitations
into the metal substrate the phenomenon is also sensitive to the way in which
the potential bias si distributed on the junction.Comment: 56 pages, 8 figures; submitted to JC
Comment on “Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata”
This article gives comment to a previous article published in 'Molecular Pharmaceuticals' titled, "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata.
The Poisson Bracket for Poisson Forms in Multisymplectic Field Theory
We present a general definition of the Poisson bracket between differential
forms on the extended multiphase space appearing in the geometric formulation
of first order classical field theories and, more generally, on exact
multisymplectic manifolds. It is well defined for a certain class of
differential forms that we propose to call Poisson forms and turns the space of
Poisson forms into a Lie superalgebra.Comment: 40 pages LaTe
Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model
Book chapter on the selection of ionic liquid solvents for chemical separations based on the Abraham model
Prediction of Partition Coefficients and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients
Book chapter on the prediction of partition coefficients and permeability of drug molecules in biological systems with Abraham model solute descriptors derived from measured solubilities and water-to-organic solvent partition coefficients
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Solvation Descriptors for Zwitterionic α-Aminoacids; Estimation of Water–Solvent Partition Coefficients, Solubilities, and Hydrogen-Bond Acidity and Hydrogen-Bond Basicity
This article uses the literature data on solubilities and water–solvent partition coefficients to obtain properties or “Absolv descriptors” for zwitterionic α-aminoacids: glycine, α-alanine (α-aminopropanoic acid), α-aminobutanoic acid, norvaline (α-aminopentanoic acid), norleucine (α-aminohexanoic acid), valine (α-amino-3-methylbutanoic acid), leucine (α-amino-4-methylpentanoic acid), and α-phenylalanine
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Solubility of Crystalline Nonelectrolyte Solutes in Organic Solvents: Mathematical Correlation of Benzil Solubilities with the Abraham General Solvation Model
Article on the solubility of crystalline nonelectrolyte solutes in organic solvents and the mathematical correlation of benzil solubilities with the Abraham general solvation model
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Response to "A critique of Abraham and Acree's correlation for deca-1,9-diene/water partition coefficients"
This article is a response to "A critique of Abraham and Acree's correlation for deca-1,9-diene/water partition coefficients," published in New Journal of Chemistry, 2013
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The solubility of liquid and solid compounds in dry octan-1-o1
Article on the solubility of liquid and solid compounds in dry octan-1-o1
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