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  • 1
    Digitale Medien
    Digitale Medien
    Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5214-5227 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The Fourier Grid Hamiltonian Multiconfigurational Self-Consistent-Field (FGH-MCSCF) method for calculating vibrational wavefunctions is presented. This method is designed to calculate multidimensional hydrogen nuclear wavefunctions for use in mixed quantum/classical molecular dynamics simulations of hydrogen transfer reactions. The FGH-MCSCF approach combines a MCSCF variational method, which describes the vibrational wavefunctions as linear combinations of configurations that are products of one-dimensional wavefunctions, with a Fourier grid method that represents the one-dimensional wavefunctions directly on a grid. In this method a full configuration interaction calculation is carried out in a truncated one-dimensional wavefunction space [analogous to complete active space self-consistent-field (CASSCF) in electronic structure theory]. A state-averaged approach is implemented to obtain a set of orthogonal multidimensional vibrational wavefunctions. The advantages of the FGH-MCSCF method are that it eliminates the costly calculation of multidimensional integrals, treats the entire range of the hydrogen coordinates without bias, avoids the expensive diagonalization of large matrices, and accurately describes ground and excited state hydrogen vibrational wavefunctions. This paper presents the derivation of the FGH-MCSCF method, as well as a series of test calculations on systems comparing its performance with exact diagonalization schemes. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1289528
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  • 2
    Digitale Medien
    Digitale Medien
    Initial experience with supracervical laparoscopic hysterectomy and removal of the cervical transformation zone (1994)
    Oxford, UK : Blackwell Publishing Ltd
    BJOG 101 (1994), S. 0 
    Details
    ISSN: 1471-0528
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Medizin
    Notizen: Objective To assess the feasibility and outcome of laparoscopic supracervical hysterectomy with removal of the cervical transformation zone.Design A prospective clinical study.Setting The department of Gynaecology, Royal Surrey County Hospital, Guildford.Subject Eleven consecutive women who were on the waiting list for abdominal hysterectomy and fulfilled the selection criteria.Intervention Laparoscopic supracervical hysterectomy using a modification of the classical abdominal supracervical hysterectomy technique with removal of the cervical transformation zone.Main outcome measures Operating time, blood loss, duration of hospital stay, time to full recovery and complications.Results All 11 procedures were successfully completed laparoscopically. The mean operating time was 111 min, and mean blood loss was 185 ml. The mean duration of hospital stay was three days, and the mean time to full recovery was 20 days. There were no major complications.Conclusions Laparoscopic supracervical hysterectomy appears to result in a shorter hospital stay and more rapid recovery than total abdominal hysterectomy. This shortened convalescence is of benefit to the patient. The operation appears to be safe when carried out by surgeons experienced in laparoscopic surgery. A randomised comparative study with total abdominal hysterectomy is currently being undertaken.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1111/j.1471-0528.1994.tb13114.x
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  • 3
    Digitale Medien
    Digitale Medien
    Persistent menorrhagia despite total absence of endometrium (1993)
    Oxford, UK : Blackwell Publishing Ltd
    BJOG 100 (1993), S. 0 
    Details
    ISSN: 1471-0528
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Medizin
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1111/j.1471-0528.1993.tb14320.x
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  • 4
    Digitale Medien
    Digitale Medien
    Structural studies on bioactive compounds. 4. A structure-antitumor activity study on analogs of N-methylformamide (1986)
    s.l. : American Chemical Society
    Journal of medicinal chemistry 29 (1986), S. 1046-1052 
    Details
    ISSN: 1520-4804
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/jm00156a024
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  • 5
    Digitale Medien
    Digitale Medien
    The effect of spin-orbit coupling on the magnetic properties of H2Ti(μ–H)2TiH2 (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 919-927 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Excited states of singlet and triplet H2Ti(μ−H)2TiH2 have been calculated using multiconfigurational wave functions. The effects of orbital relaxation are determined by optimizing orbitals for all states separately and comparing to state-averaged calculations, and are found to be small. Dynamic electron correlation included through second-order perturbation theory is found to have a considerable effect on excited state relative energies, but not on the ordering of states. Spin-orbit coupling effects are introduced by a one-electron operator which uses an effective nuclear charge to replace two-electron effects. The resulting splittings of the lowest energy triplet state components are 0.027 and 0.199 cm−1, respectively. The former is due to the angular momentum operator which acts along the Ti–Ti axis; the latter is due almost entirely to the angular momentum operator which acts in the direction perpendicular to the plane of the Ti–H–Ti bridge. An overall ferromagnetic effect of 0.660 cm−1 on the ground state singlet-first excited triplet energy gap is predicted. Orbital interactions responsible for spin-orbit coupling effects are identified. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.476633
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  • 6
    Digitale Medien
    Digitale Medien
    SPATIAL COMPETITION À LA COURNOT: PRICE DISCRIMINATION BY QUANTITY-SETTING OLIGOPOLISTS (1990)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of regional science 30 (1990), S. 0 
    Details
    ISSN: 1467-9787
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Geographie , Wirtschaftswissenschaften
    Notizen: In this paper, we consider oligopolistic competition in a spatial model when firms take care of goods' delivery and discriminate among consumers. Firms compete by setting quantity schedules independently over space. We show that under general conditions a Nash equilibrium in this game exists and is unique. In equilibrium, firms’ markets overlap, a feature which accords with intuition and empirical observations. Over the interval between two firms, the equilibrium spatial price schedule is quasi-concave (quasi-convex) when transport costs are concave (convex). With linear transport costs, the model predicts uniform delivered pricing. Uniform pricing could moreover be obtained by a combination of increasing returns to volume in transportation together with concavity of unit transport costs in distance.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1111/j.1467-9787.1990.tb00077.x
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  • 7
    Digitale Medien
    Digitale Medien
    SPATIAL EQUILIBRIUM WITH FOOTLOOSE FIRMS (1992)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of regional science 32 (1992), S. 0 
    Details
    ISSN: 1467-9787
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Geographie , Wirtschaftswissenschaften
    Notizen: . We determine the location equilibria in a duopoly model under a novel solution concept. Typically, spatial equilibrium is described as either a simultaneous price and location game, or else as a two-stage location-then-price game. We introduce a new alternative, a two-stage price-then-location game. It is well known that no (pure strategy) equilibrium usually exists under the two standard solution concepts when products are homogeneous. We show this is also true for the new concept. We then provide numerical results for a specific functional form (the logit model) which introduces product heterogeneity into the standard framework, restoring equilibrium when the degree of substitutability between products is not too small.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1111/j.1467-9787.1992.tb00188.x
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  • 8
    Digitale Medien
    Digitale Medien
    Further Characterization of the Spin Coupling Observed in Oxidized Hydrogenase from Chromatium vinosum. A Moessbauer and Multifrequency EPR Study (1994)
    s.l. : American Chemical Society
    Biochemistry 33 (1994), S. 4980-4993 
    Details
    ISSN: 1520-4995
    Quelle: ACS Legacy Archives
    Thema: Biologie , Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/bi00182a029
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  • 9
    Digitale Medien
    Digitale Medien
    Effect of main-chain double bond on dynamics of polystyrene: an ESR study of macromolecules spin labeled by copolymerization (1985)
    s.l. : American Chemical Society
    Macromolecules 18 (1985), S. 1137-1139 
    Details
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ma00148a015
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  • 10
    Digitale Medien
    Digitale Medien
    Photoreflectance study of phosphorus passivation of GaAs (001) (2000)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 87 (2000), S. 7838-7844 
    Details
    ISSN: 1089-7550
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: We present a study of the effect of phosphorus passivation on the surface electric field of undoped GaAs using photoreflectance spectroscopy. Surface electric fields were determined in surface/intrinsic/n-type (s-i-n+) samples prepared with various surface phosphorus treatments. A comparison with H2S passivated films and InGaP capped layers prepared in situ in the same growth equipment is also presented. Phosphorus surface passivation was achieved by (1) exchange reaction of the GaAs surface under tertiarybutylphosphine vapor or (2) direct growth of GaP thin epitaxial layers. The total coverage of phosphorus has been estimated by x-ray diffraction techniques. We observe a maximum reduction of the surface Fermi level using epitaxially grown GaP with an effective coverage of two monolayers. Atomic force microscopy images of all passivation treatments exhibit excellent surface morphology without roughening. The passivation effects decreased somewhat over time but reductions in the Fermi level and density of surface states are still quite large after several months of air exposure. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.373463
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