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Artículo
Lattice Dynamics and Thermal Crystallographic Parameters in Phenothiazine
(International Union of Crystallography, 1984)
A computer program has been developed to study the lattice dynamics of molecular crystals in the harmonic approximation with the external Born-yon KS.rm~n formalism and an atom-atom potential function. Dispersion curves ...
Artículo
Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals
(International Union of Crystallography, 1985)
A computer procedure has been developed to calculate second-order thermal diffuse scattering (TDS) intensity for molecular crystals from latticedynamical calculations with an atom-atom potential in the Born-von K~irmfin ...
Artículo
Low-frequency excitations in a molecular glass: Single-particle dynamics
(American Institute of Physics Publising LLC, 1992)
The low-frequency dynamics of a molecular glass former has been investigated by means of inelastic neutron scattering from a mostly incoherent sample as well as by computer molecular-dynamics simulation. The mode assignments ...
Artículo
Low-frequency excitations in glassy selenium: A comparison of neutron-scattering and molecular-dynamics results
(American Institute of Physics Publising LLC, 1993)
The microscopic low-frequency dynamics of glassy selenium is investigated by means of the concurrent use of neutron inelastic scattering and computer simulations. A separation of the dynamic response in terms of intra- and ...
Artículo
Thermal transport in glassy selenium: The role of low-frequency librations
(American Institute of Physics Publising LLC, 1994)
The experimental curves giving the temperature dependence of the thermal conductivity of glassy selenium are considered in detail. The observed behavior can be taken into account quantitatively if the densities of states ...
Artículo
Rotational dynamics in the plastic-crystal phase of ethanol: Relevance for understanding the dynamics during the structural glass transition
(American Physical Society, 2000)
The reorientational dynamics within the rotationally disordered cubic plastic phase of solid ethanol is investigated by means of the concurrent use of computer molecular dynamics and quasielastic neutron scattering. Motions ...
Artículo
Structure of 4-(~-D-Erythrofuranosyl)-3-methyl- l-(p-tolyl)-4-imidazoline-2-thione Monohydrate, C 15H18N203S.H20
(International Union of Crystallography, 1983)
Mr=324.4, orthorhombic, P212t2 ~, a= 32.150(5), b=10.215(1), c=4.805(1)A, V= 1578.0 (4)/~3, Z = 4, D x = 1.36 Mg m -a, 2(Cu Ka) = 1.5418A, #=1.953mm -1, T=300K, final R= 0.050 for 1361 observed [I>2tr(I)] independent ...
Artículo
Purely dynamical signature of the orientational glass transition
(American Physical Society, 1999-10-04)
The dynamics of the freezing transition of the rotator phase crystal of ethanol into its orientational glass phase is monitored by measurements of molecular rotational components in the quasielastic neutron scattering ...
Artículo
Structure and Absolute Configuration of 4-(a-D-Erythrofuranosyl)-1,3-dihydro-3-methyll-( p-tolyl)-2H-imidazole-2-thione, C 15 H18N2038
(International Union of Crystallography, 1985)
M r = 306.4, monoclinic, P21, a = 14.686 (6), b=5.359(4), c=9.439(3) A, fl=98.68(3) ° , V= 734.4 (7)/I,3, Z = 2, D x = 1.38 Mg m -3, 2(Mo Kct) = 0.7107 A, /t = 0-22 mm -1, F(000) = 324, T= 300 K, final R=0.042 (wR=0.037) ...
Artículo
Optical phonons, crystal-field transitions, and europium luminescence-excitation processes in Eu2BaCoO5: Experiment and theory
(American Institute of Physics Publising LLC, 1994)
The Europium compound Eu2BaCoO5 has been studied by means of Raman and x-ray-absorption spectroscopies. The eigenfunctions and frequencies of the optical normal modes have been calculated from an adequate potential showing ...