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  • 1
    Electronic Resource
    Electronic Resource
    Minimum total energy calculations for conjugated polymer chains (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4031-4041 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results from a set of minimum energy calculations performed for the Su Schrieffer Heeger Hamiltonian for trans-polyacetylene are presented. We fix the occupation numbers of the electronic states and look for the bond geometry which minimizes the total energy. The usual nonlinear solutions (polarons, solitons) are recovered for appropriate sets of occupation numbers of the electronic states. We study the spectrum of excited states and the properties of the model in the case of arbitrary doping. The situation where the original SSH Hamiltonian is modified in such a way as to account for the intrinsic periodicity of the monomeric units of conjugated polymers without a degenerate ground state is also examined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460742
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  • 2
    Electronic Resource
    Electronic Resource
    Conformational disorder in conjugated polymers (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7594-7601 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Conformational disorder plays an important role in determining the electronic properties of conjugated polymers. To obtain a better theoretical description of the role and extent of conformational disorder, we derive the π electron correlation length and the bond correlation length in terms of the effective torsional potential and geometry of the conjugated polymer chains. These quantites are related to the conjugation lengths and persistence lengths of the chain, which are computed for polyacetylene, polydiacetylene, polythiophene, and polypyrrole. In spite of uncertainties in the torsional potential parameters for these materials, good qualitative agreement is found between experiment and theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456193
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  • 3
    Electronic Resource
    Electronic Resource
    [3+2] resonance enhanced multiphoton ionization of I and Br formed from the infrared multiphoton decomposition of CF3I and CF3Br (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 2925-2931 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Resonance enhanced multiphoton ionization (REMPI) has been used to study the products of the infrared multiphoton decomposition (IRMPD) of CF3I in a very low-pressure photolysis (VLPΦ) cell. The strongest REMPI signals are due to the ground state I(2P3/2) and the spin–orbit excited state I*(2P1/2). The origins of I and I* were determined from the time and IR laser fluence dependences of the REMPI signal. I* is formed by visible single photon dissociation of vibrationally excited CF3I and by visible multiphoton dissociation of I2 and thermal CF3I. The ionization efficiency of I has been determined relative to NH3 for our probe laser conditions, and the sticking coefficient of I with gold surfaces has been determined. The REMPI spectra of the products of the IRMPD of CF3Br is also presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454997
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  • 4
    Electronic Resource
    Electronic Resource
    Erratum: Molecular dynamics algorithm for multiple time scales: Systems with disparate masses [J. Chem. Phys. 94, 1465 (1991)] (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 7566-7566 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460751
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  • 5
    Electronic Resource
    Electronic Resource
    Multiphoton ionization of vinylchloride, trifluoroethylene, and benzene at 193 nm (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 902-909 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The multiphoton ionization–fragmentation pattern of vinylchloride, trifluoroethylene and benzene has been measured at 193 nm using time-of-flight mass spectrometry and gas chromatographic analysis. Relative cross sections for multiphoton ionization and the laser power dependence have been determined for the three species at 193 nm at low laser fluence (〈10 mJ/cm2) and relative cross sections for multiphoton ionization of benzene have been obtained at 193 and 248 nm. The dominant fragmentation and ionization channels in the two substituted ethylenes are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453245
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  • 6
    Electronic Resource
    Electronic Resource
    Erratum: Atom- and radical-surface sticking coefficients measured using resonance-enhanced multiphoton ionization (REMPI) [J. Chem. Phys. 91, 5037 (1989)] (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7310-7310 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457681
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  • 7
    Electronic Resource
    Electronic Resource
    Statistical structure of soluble conjugated polymers. I. Conformation and electronic properties (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4548-4556 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Recently we proposed a new approach to deal jointly with the presence of conformational disorder and the requirements imposed by the electronic structure of conjugated polymers in solution. The description of the system is based on the one-dimensional tight binding Hamiltonian modified in such a way to account for dependence of the electronic hopping constants on the conformational degrees of freedom. We are able to treat numerically the full statistical problem resulting from such a microscopic description. Effects arising from steric repulsion and other possible sidegroup interactions can be dealt with, using an appropriate effective potential. In this paper we present a number of new results, that we have obtained using this approach. In particular, we analyze in detail the dependence of both conjugation and persistence length on temperature and on the strength of the steric potential. These and the corresponding results for the structure of the energy spectrum suggest the existence of joint electronic and conformational changes in qualitative agreement with the thermochromic effects experimentally observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457715
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  • 8
    Electronic Resource
    Electronic Resource
    Atom- and radical-surface sticking coefficients measured using resonance-enhanced multiphoton ionization (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 5037-5049 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Sticking coefficients γ of neutral transient species at ambient temperature were measured using in situ resonance enhanced multiphoton ionization (REMPI) of the transients in a low pressure reactor at mTorr pressure. The value of γ for I on a stainless steel surface was 0.16, whereas γ for CF3 free radical on the same surface was 〈0.01. The REMPI spectrum of SiH2 was observed for the first time, and by the use of different REMPI transitions a value of 0.10 was found for γ(SiH2 ) on a growing carbon-containing hydrogenated silicon surface at ambient temperature. This value increased to 0.15 for interaction of SiH2 with a growing surface containing exclusively Si and H. A lower limit for γ of 〉0.5 was found for highly vibrationally excited CF3 containing 5900 cm−1 of internal energy and for SiH2 containing 7000 cm−1 of internal energy. The surface was stainless steel in the former case and a carbon-containing Si and H surface in the latter case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457620
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  • 9
    Electronic Resource
    Electronic Resource
    A novel iterative strategy for protein design (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 2050-2055 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We propose and discuss a novel strategy for protein design. The method is based on recent theoretical advancements which showed the importance to treat carefully the conformational free energy of designed sequences. In this work we show how computational cost can be kept to a minimum by encompassing negative design features, i.e., isolating a small number of structures that compete significantly with the target one for being occupied at low temperature. The method is successfully tested on minimalist protein models and using a variety of amino acid interaction potentials. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480766
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  • 10
    Electronic Resource
    Electronic Resource
    Some rigorous results for Yang–Mills theories on a cylinder (1995)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 36 (1995), S. 3308-3319 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: Using an approach based on the canonical formalism, the Yang–Mills theories on a cylinder are rigorously analyzed. In this way the moduli space A/G, can be explicitly described with A being the space of connections and G the group of gauge transformations. In particular A/G0, G0 being the group of the pointed gauge transformations, is diffeomorphic to the structure group of the theory G, whereas A/G is G modulo the group of inner automorphisms. It is also proven that A → G is a principal fiber bundle with structure group G0. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.531032
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