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Chemistry: Recent submissions
Now showing items 581-600 of 964
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Quantum mechanical transition state theory and tunneling corrections
(American Institute of Physics, 1999-01-01)An efficient implementation of the quantum mechanical transition state theory recently proposed by Hansen and Andersen [J. Chem. Phys. 101, 6032 (1994); J. Phys. Chem. 100, 1137 (1996)] is presented. Their method approximates ... -
A Monte Carlo study of spectroscopy in nanoconfined solvents
(American Institute of Physics, 2002-09-26)The absorption and fluorescence spectra of a model diatomic molecule with a charge-transfer electronic transition are simulated. The effect of confining the solvent in which the diatomic molecule is dissolved is examined ... -
A general method for implementing vibrationally adiabatic mixed quantum-classical simulations
(American Institute of Physics, 2003-01-06)An approach for carrying out vibrationally adiabatic mixed quantum-classical molecular dynamics simulations is presented. An appropriate integration scheme is described for the vibrationally adiabatic equations of motion ... -
Simulations of time-dependent fluorescence in nano-confined solvents
(American Institute of Physics, 2004-04-13)The time-dependent fluorescence of a model diatomic molecule with a charge-transfer electronic transition in confined solvents has been simulated. The effect of confining the solvent is examined by comparing results for ... -
Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model
(American Institute of Physics, 2012-01-25)The reorientation dynamics of water confined within nanoscale, hydrophilicsilica pores are investigated using molecular dynamics simulations. The effect of surface hydrogen-bonding and electrostatic interactions are examined ... -
Spinodally synthesized magnetoelectric
(American Institute of Physics, 2007-08-20)Lead zirconium titanate/nickel ferrite (PZT/NFO) composites have been produced by crystallizing and spinodally decomposing a gel in a magnetic field below the Curie temperature of NFO. The gel had been formed by spinning ... -
Magnetoelectric nano-Fe3O4∕CoFe2O4∥PbZr0.53Ti0.47O3 composite
(American Institute of Physics, 2008-02-26)A new magnetoelectric hybrid device composed of a nanoparticulate magnetostrictive iron oxide-cobalt ferritefilm on a piezoelectric lead zirconic titanate crystal serving as both substrate and straining medium is described. ... -
Diblock copolymer based self-assembled nanomagnetoelectric
(American Institute of Physics, 2008-10-31)A magnetoelectric (ME) composite with controlled nanostructures is synthesized using coassembly of two inorganic precursors with a block copolymer. This solution processed material consists of hexagonally arranged ferromagnetic ... -
Self-organized two-dimensional onions
(American Institute of Physics, 2009-03-19)Spontaneously self-assembled onion-type nanostructures based on block copolymers as templating materials are reported. Polystyrene-poly(ethylene oxide) diblock copolymer containing CoFe2O4 and Pb1.1(Zr0.53Ti0.47)O3 precursors ... -
Nanolamellar magnetoelectric BaTiO3–CoFe2O4 bicrystal
(American Institute of Physics, 2009-10-13) -
Exciton diffusion in semiconducting single-walled carbon nanotubes studied by transient absorption microscopy
(American Physical Society, 2012-11-09)Spatiotemporal dynamics of excitons in isolated semiconducting single-walled carbon nanotubes are studied using transient absorption microscopy. Differential reflection and transmission of an 810-nm probe pulse after ... -
Expression, Purification, Crystallization and Preliminary X-ray Studies of Histamine Dehydroganase from Nocardioides simplex
(International Union of Crystallography, 2008-09-01)Histamine dehydrogenase (HADH) from Nocardioides simplex catalyzes the oxidative deamination of histamine to produce imidazole acetaldehyde and an ammonium ion. HADH is functionally related to trimethylamine dehydrogenase ... -
Density functional theory of freezing: Analysis of crystal density
(American Institute of Physics, 1987-09-01)The density functional theory of freezing is used to study the liquid to crystal phase transition in the hardsphere and Lennard‐Jones systems. An important step in the calculation is the parametrization of the solid phase ... -
Density functional theory of freezing for hexagonal symmetry: Comparison with Landau theory
(American Institute of Physics, 1988-01-01)Density functional theory, studied recently by us [J. Chem. Phys. 8 7, 5449 (1987)] is used to study the freezing of hard disks and hard spheres into crystals with hexagonal symmetry. Two different numerical techniques are ... -
The crystal–liquid interface of a body‐centered‐cubic‐forming substance: Computer simulations of the r − 6 potential
(American Institute of Physics, 1989-09-01)The interfaces between a bcc crystal and its melt are studied by molecular dynamics simulation. Three distinct crystal/melt interfaces, (100), (111), and (110) are studied. For all interfaces the variation with z, the ... -
On the microscopic nature of inhomogeneously broadened spectra of chromophores in glasses and crystals
(American Physical Society, 1989-03-01) -
Microscopic theory of reversible pressure broadening in hole‐burning spectra of impurities in glasses
(American Institute of Physics, 1989-01-01)Recently, Sesselmann e t a l. [Phys. Rev. B 3 6, 7601 (1987)] have examined the effect of pressure changes on hole‐burning spectra of dye molecules in polymerglasses, finding that the hole shift and broadening are linear ... -
Localized low-frequency vibrational modes in glasses
(American Physical Society, 1991-10-01)Using a larger data set and more detailed analysis, we continue our examination of the zero-temperature vibrational spectrum of a glass of soft spheres by computer simulation. As in our previous study [Phys. Rev. Lett. 66, ... -
Quantum‐mechanical derivation of the Bloch equations: Beyond the weak‐coupling limit
(American Institute of Physics, 1991-01-01)Two nondegenerate quantum levels coupled off‐diagonally and linearly to a bath of quantum‐mechanical harmonic oscillators are considered. In the weak‐coupling limit one finds that the equations of motion for the reduced ... -
T 2 can be greater than 2T 1 even at finite temperature
(American Institute of Physics, 1991-01-01)The relaxation of a nondegenerate two‐level quantum system linearly and off‐diagonally coupled to a thermal bath of quantum‐mechanical harmonic oscillators is studied. The population and phase relaxation times,T 1 and T ...