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  • 1995-1999  (357)
  • 1915-1919
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  • 1
    Electronic Resource
    Electronic Resource
    Characterization of the Role of the Stimulatory Magnesium of Escherichia coli Porphobilinogen Synthase (1995)
    s.l. : American Chemical Society
    Biochemistry 34 (1995), S. 244-251 
    Details
    ISSN: 1520-4995
    Source: ACS Legacy Archives
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/bi00001a029
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio study of a CO monolayer adsorbed on the (101¯0) surface of ZnO (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3348-3351 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Periodic Hartree–Fock total energy calculations on two-dimensionally periodic slabs have been used to predict the equilibrium geometry of a monolayer of carbon monoxide molecules adsorbed on the nonpolar (101¯0) surface of ZnO. Two physisorbed (or weakly chemisorbed) minimum energy configurations are found. In one the CO molecules adsorb with their oxygen atoms coordinated to surface Zn atoms, while in the other the carbon atoms are coordinated to surface Zn atoms. The two calculated minima are very close in energy. In the second geometry, the C–Zn "bond'' and the C–O bond make angles of 32.5° and 39.5° with the surface normal, and the intramolecular bond shortens slightly from its free value in reasonable agreement with experimental results. No binding of CO to the surface oxygen atoms is predicted. Surface-related changes in the vibrational frequencies for the adsorbed molecules agree reasonably well with infrared spectroscopic data, and the "carbon-down'' binding energy of the molecule with the surface is in good agreement with thermal desorption data (though electron correlation effects have to be included in the calculation to obtain acceptable results for low surface coverage). © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471097
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  • 3
    Electronic Resource
    Electronic Resource
    Chaotic scattering: An invariant fractal tiling of phase space (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 5499-5511 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The existence of an invariant fractal tiling of phase space for unbound Hamiltonian systems is demonstrated. The fractal properties of this partitioning of phase space is intimately related to the redistribution of energy among the various modes of the system. The existence of this tiling enables one to express the expectation values of physical observables as infinite sums over all of the tiles. Furthermore, knowledge of the scaling laws associated with the tiling then enables one to evaluate these sums. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470534
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  • 4
    Electronic Resource
    Electronic Resource
    Conformations of 2,4-Dichloropentane and 2,4,6-Trichloroheptane and a Force Field for Poly(vinyl chloride) Based upon ab Initio Electronic Structure Calculations (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 164-172 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100001a029
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  • 5
    Electronic Resource
    Electronic Resource
    Gaussian basis density functional theory for systems periodic in two or three dimensions: Energy and forces (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 10983-10998 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe a formulation of electronic density functional theory using localized Gaussian basis functions for systems periodic in three dimensions (bulk crystals) or two dimensions (crystal slabs terminated by surfaces). Our approach generalizes many features of molecular density functional methods to periodic systems, including the use of an auxiliary Gaussian basis set to represent the charge density, and analytic gradients with respect to nuclear coordinates. Existing quantum chemistry routines for analytic and numerical integration over basis functions can be adapted to our scheme with only slight modifications, as can existing extended Gaussian basis sets. Such basis sets permit accurate calculations with far fewer basis functions (and hence much smaller matrices to diagonalize) than plane-wave based methods, especially in surface calculations, where in our approach the slab does not have to repeat periodically normal to the surface. Realistic treatment of molecule–surface interactions is facilitated since both molecule and surface can be treated at the same level of theory. Our real-space method also offers opportunities to exploit matrix sparsity, since in a large unit cell many pairs of basis functions will be essentially nonoverlapping and noninteracting. Longer-ranged Coulomb interactions are summed by a form of the Ewald technique that guarantees absolute convergence. We also give a straightforward extension to periodic systems (both two- and three-dimensional) of the usual molecular formalism for analytic nuclear first derivatives (forces). © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472866
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  • 6
    Electronic Resource
    Electronic Resource
    A quantum chemistry study of benzene dimer (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 2780-2788 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have performed a detailed quantum chemistry study of the gas-phase benzene dimer. Large atomic orbital basis sets with multiple polarization functions were used. The effects of basis set size, electron correlation, and basis set superposition error were investigated for the low-energy planar sandwich (D6h and C6v), parallel displaced (C2h), and T-shaped (C2v) dimer structures. Our studies indicate that the C2h-symmetry parallel displaced geometry is the lowest-energy structure for the benzene dimer. The T-shaped structure was found to be a low-energy saddle point for interconversion between parallel displaced structures, while the planar sandwich structure was found to be a saddle point on a higher-energy interconversion path between parallel displaced structures. Detailed analysis of the low-energy (T-shaped saddle point) path revealed the presence of a shallow minimum corresponding to a tilt angle between phenyl ring planes of about 45°. Much of the behavior of the benzene dimer observed through molecular jet spectroscopy can be explained by considering a population of the low-energy parallel displaced structure and structures along the low-energy interconversion path, including the tilt- and T-shaped structures. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472140
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  • 7
    Electronic Resource
    Electronic Resource
    Long-Time Molecular Motions and Local Chain Dynamics in n-C44H90 Melts by Molecular Dynamics Simulations (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 5897-5905 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00121a028
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  • 8
    Electronic Resource
    Electronic Resource
    Conformations of Perfluoropoly(oxyethylene) from Ab Initio Electronic Structure Calculations on Model Molecules (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 5804-5810 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00121a017
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  • 9
    Electronic Resource
    Electronic Resource
    Conformations of 1,2-Dimethoxyethane in the Gas and Liquid Phases from Molecular Dynamics Simulations (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 530-531 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00106a061
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  • 10
    Electronic Resource
    Electronic Resource
    Energetics and geometries of carbon nanoconic tips (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 2817-2823 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The density functional theory (DFT), semiempirical molecular orbital calculations, and π-orbital axis vector (POAV) analysis are used to study the energetics and geometries of carbon nanoconic tips. The tip models are formed by introducing two to five pentagons into a graphene network corresponding to experimentally observed cone angles of 19 to 84°. The calculations show a pronounced energetic preference of (1,1) pentagons over (2,0) pentagons in tip structures, where one pentagon is at hexagonal coordinate (1,1) or (2,0) relative to the other at (0,0). The DFT energies of tips containing (1,1) pentagon pairs are lower than those with (2,0) pairs by 18.0–55.9 kcal/mol. This is attributed to less in-plane and out-of-plane strain being induced by (1,1) pentagon pairs than (2,0) pentagon pairs. The bond lengths, bond angles, torsion angles, and POAV angles are presented and discussed. The isolated pentagon rule is also tested for tip molecules containing two pentagons. The lower tip energy is obtained by increasing (a,a) pentagon separation or by decreasing (b,0) pentagon separation with b〉1. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475672
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