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| Creator | Title | Description | Subject | Date | ||
|---|---|---|---|---|---|---|
| 1 |  | Smith, Grant D. | Conformational properties of poly(vinylidene fluoride). A quantum chemistry study of model compounds | The molecular geometries and conformational energies of model molecules of poly(vinylidene fluoride) (PVDF) have been determined from high-level quantum chemistry calculations and have been used in parametrization of a six-state rotational isomeric state (RIS) model for PVDF. The model molecules inv... | Poly(vinylidene fluoride); PVDF; Conformational properties | 1999 |
| 2 |  | Tiwari, Ashutosh | Metal-insulator transition in La0.7Sr0.3Mn1-xFexO3 | We report the effect of Fe doping at the Mn site in La0.7Sr0.3MnO3 oxides. We find that the doping of Fe does not cause any structural change, but the electrical transport in the system is strongly affected. The parent compound La0.7Sr0.3MnO3 shows a resistivity peak at T=Tp (365 K) and behaves as ... | Tunneling conductance; Perovskite manganates; Iron doping; Fe doping | 1999 |
| 3 | | Smith, Grant D. | Molecular dynamics of a 1,4-polybutadiene melt. Comparison of experiment and simulation | We have made detailed comparison of the local and chain dynamics of a melt of 1,4-polybutadiene (PBD) as determined from experiment and molecular dynamics simulation at 353 K. The PBD was found to have a random microstructure consisting of 40% cis, 50% trans, and 10% 1,2-vinyl units with a number-av... | Polybutadiene melt; Molecular dynamics | 1999 |
| 4 | | Smith, Grant D. | Quantum chemistry based force field for simulations of HMX | The molecular geometries and conformational energies of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 1,3-dimethyl-1,3-dinitro methyldiamine (DDMD) and have been determined from high-level quantum chemistry calculations and have been used in parametrizing a classical potential function ... | HMX simulations; Molecular geometries; Conformational energies; DDMD | 1999 |
| 5 | | Smith, Grant D.; Bedrov, Dmitro | Quantum-chemistry-based force field for simulations of dimethylnitramine | The molecular geometries and conformational energies of nitramide and dimethylnitramine (DMNA), determined from high-level quantum chemistry calculations, have been used in parametrization of a classical potential function suitable for simulations of DMNA. A thorough investigation of basis set size ... | Dimethylnitramine simulations; DMNA; Nitramide; Force field; Molecular dynamics simulations | 1999 |
| 6 |  | Stringfellow, Gerald B. | Step structure and ordering in Zn-doped GaInP | Presents the results of a study of Zinc dopant effects on both step structure and ordering in GaInP in an effort to further clarify the disordering mechanism. Comparison of the results obtained for Zinc with those reported for tellurium; Experiment; Results; Discussion; Conclusion. | Gallium Compounds; Zinc; Ordering | 1999 |
| 7 |  | Tiwari, Ashutosh | Electron tunneling experiments on La0.7A0.3MnO3 (A=Ca, Sr, Ba) | Tunneling conductance measurements of the electronic density of states of perovskite manganates, La0.7A0.3MnO3 are reported. Tunneling data of all the samples show a zero-bias anomaly with a minimum in the density of states at the Fermi level. This behavior is interpreted as arising from strong elec... | Perovskite manganates; Tunneling conductance | 1999-10 |
| 8 |  | Liu, Feng | Self-organized replication of 3D coherent island size and shape in multilayer heteroepitaxial films | A model is proposed to elucidate the evolution of the morphology of strained 3D islands in multilayer heteroepitaxial films. The model explains the experimental observation that islands grown in successive layers not only replicate, forming individual island columns, but self-organize to reach a com... | Coherent island size; Island shape; Heteroepitaxial films; Strained 3D islands; Heteroepitaxial films | 1999-03 |
| 9 |  | Liu, Feng | Step-induced optical anisotropy of vicinal Si(001) | It is demonstrated, using reflectance difference spectroscopy, scanning tunneling microscopy, and low-energy electron diffraction, combined with deliberate straining of the surface, that the presence of atomic steps dramatically changes the optical anisotropy of the Si(001) surface. The step-induce... | Step-induced; Optical anisotropy; Vicinal Si(001); Electron diffraction; Atomic steps | 1999-01 |
| 10 |  | Stringfellow, Gerald B. | Bandgap control of GaInP using Sb as a surfactant | The use of surfactants to control specific aspects of the vapor-phase epitaxial growth process is beginning to be studied for both the elemental and III/V semiconductors. To date, most reported surfactant effects for semiconductors relate to the morphology of the growing films. However, semicondu... | Band-gap energy; Growth process; Epitaxial growth | 1999-09-27 |
| 11 |  | Stringfellow, Gerald B. | Te doping of GaInP: ordering and step structure | The donor Te has been added to GaInP during organometallic vapor phase epitaxial growth using the precursor diethyltelluride. In agreement with previous studies, the addition of high Te concentrations leads to the elimination of the CuPt ordering observed in undoped layers. The degree of order is es... | Epitaxial growth; Heterostructures; Growth parameters | 1999-04-01 |
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