@article {1466,
title = {Ozonization at the vacancy defect site of the single-walled carbon nanotube},
journal = {J. Phys. Chem. B},
volume = {110},
number = {26},
year = {2006},
note = {ISI Document Delivery No.: 058DSTimes Cited: 11Cited Reference Count: 52},
month = {Jul},
pages = {13037-13044},
type = {Article},
abstract = {The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where ozone undergoes fast dissociation at the active carbon atom at 300 K. Complementary to the experiments, our work provides a microscopic understanding of the ozonization at the vacancy defect site of the single-walled carbon nanotube.

},
keywords = {AB-INITIO, DENSITY-MATRIX, ETHYLENE, FULLERENE, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MECHANICS, OXYGEN, OZONE ADSORPTION, SIDEWALLS},
isbn = {1520-6106},
url = {://000238645700035},
author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {4181,
title = {Chain relations of reduced distribution functions and their associated correlation functions},
journal = {Journal of Chemical Physics},
volume = {108},
number = {2},
year = {1998},
note = {ISI Document Delivery No.: YP022Times Cited: 2Cited Reference Count: 33},
month = {Jan},
pages = {706-714},
type = {Article},
abstract = {For a closed system, the integration (trace in the quantum case) over one particle of a reduced distribution function is related to the reduced distribution function of one lower order, The particular details of this "chain" relation depend sensitively on the detailed manner in which the reduced distribution functions are defined, specifically their normalization. Correlation functions are defined in terms of reduced distribution functions, which fixes the normalization of the correlation functions and, provided they exist, their associated chain relations. Chain relations for the correlation functions are shown to exist for normalizations of generic type but not for normalizations of specific type. The normalization requirement is shown, in general, to prevent the direct association of correlation functions with physical clusters, which is commonly assumed in the literature, These relations are illustrated for an ideal gas of monomers and dimers. The effect of taking the thermodynamic limit on the chain relations for this system is discussed. This illustrates how the thermodynamic limit generally destroys the chain relations. (C) 1998 American Institute of Physics.},
keywords = {BOUND-STATES, DECAY, DIMER FORMATION, KINETIC-EQUATIONS, MECHANICS, QUANTUM},
isbn = {0021-9606},
url = {://000071233400037},
author = {Alavi, S. and Wei, G. W. and Snider, R. F.}
}
@article {3845,
title = {Discrete basis representation of Ursell operators},
journal = {Physical Review E},
volume = {54},
number = {3},
year = {1996},
note = {ISI Document Delivery No.: VK265Times Cited: 1Cited Reference Count: 41},
month = {Sep},
pages = {2414-2418},
type = {Article},
abstract = {The inverse Laplace transform of the two- and three-particle Ursell operators are shown to be related to scattering kernels. For a three-particle system the kernel is identical to Faddeev{\textquoteright}s connected kernel. For well-behaved potentials, these kernels are compact with the consequence that they have a discrete spectrum and can thus be expressed in terms of discrete spectral representations. This leads to a method fur the direct computation of Ursell operators and the corresponding cluster integrals.},
keywords = {2ND VIRIAL-COEFFICIENT, MECHANICS},
isbn = {1063-651X},
url = {://A1996VK26500036},
author = {Wei, G. W. and Snider, R. F.}
}
@article {2876,
title = {COMPARISON OF CLASSICAL AND QUANTAL EVOLUTION OF PHASE-SPACE DISTRIBUTION-FUNCTIONS},
journal = {Physica Scripta},
volume = {47},
number = {6},
year = {1993},
note = {ISI Document Delivery No.: LM004Times Cited: 24Cited Reference Count: 41},
month = {Jun},
pages = {732-739},
type = {Article},
abstract = {Classical and quantum dynamics are compared in phase space and at the hydrodynamic level for one dimensional motion. An internal potential is defined as a common object to both classical statistical mechanics and to quantum mechanics. It reduces to the quantum potential in the quantum pure state case, but its presence and roll in determining the dynamics of the system is equally valid for classical flows and quantum mixed states. A numerical example is provided to illustrate the extent of the similarity between both mechanics in a scattering process where classical and quantum transmittances are alike.},
keywords = {CAUSAL INTERPRETATION, DISSOCIATION, DYNAMICS, MECHANICS, TIMES},
isbn = {0281-1847},
url = {://A1993LM00400007},
author = {Muga, J. G. and Sala, R. and Snider, R. F.}
}
@article {2869,
title = {A COMPARISON OF DIFFERENTIAL QUADRATURE METHODS FOR THE SOLUTION OF PARTIAL-DIFFERENTIAL EQUATIONS},
journal = {Computer Methods in Applied Mechanics and Engineering},
volume = {104},
number = {3},
year = {1993},
note = {ISI Document Delivery No.: LC132Times Cited: 19Cited Reference Count: 35},
month = {May},
pages = {295-316},
type = {Article},
abstract = {Discrete ordinate methods for the solution of partial differential equations are examined and compared. A novel approach for the discrete representation of differential operators based on split range polynomial expansions is introduced. The utility of the method is demonstrated for the case of differentiation of functions involving steep gradients. The solution of Burgers{\textquoteright} equation is presented to illustrate the effectiveness of the technique for the solution of nonlinear partial differential equations exhibiting nearly discontinuous solutions. Comparisons arc made with other differential quadrature methods.},
keywords = {BURGERS-EQUATION, DISCRETE ORDINATE METHOD, FINITE-ELEMENT METHOD, FLOW, IMPLEMENTATION, MECHANICS},
isbn = {0045-7825},
url = {://A1993LC13200001},
author = {Mansell, G. and Merryfield, W. and Shizgal, B. and Weinert, U.}
}