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  • 1
    ISSN: 1569-8041
    Keywords: advanced breast cancer ; chemotherapy ; gemcitabine ; vinorelbine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Background:Gemcitabine and vinorelbine have shown activity inbreast cancer. A phase II trial was initiated in order to evaluate theresponse rate (RR) and time to progression (TTP) of the combination of the twodrugs in patients with metastatic breast cancer progressing after first-linetaxane-based chemotherapy. Patients and methods:Thirty-one patients were treated with thecombination of gemcitabine 1000 mg/m2 days 1 + 8 and vinorelbine30 mg/m2 days 1 + 8. The cycles were repeated every three weeks. Results:Of 27 evaluable patients 1 (4%, 95%confidence interval (95% CI): 0.1%–19%) achievedcomplete remission (CR), five (18%; 95% CI:6%–38%) partial remission (PR), eleven (40%;95% CI: 22%–61%) stable disease and ten patientsprogressed. The median duration of response was six months (range 4–10+)and the median duration of disease stabilization was five months (range2–22+). With a median follow-up of 16 months (range 0.4–22+) themedian TTP was 3.5 months (range 0.4–22+) and the median survival was9.5 months (range 0.4–22+). Grade 3–4 toxicities weregranulocytopenia 15 patients (48%), rash 3 patients (10%),neuropathy 1 patient (3%) and thrombocytopenia 1 patient (3%).In conclusion the combination of gemcitabine/vinorelbine in the dosesadministered in this group of patients had a response rate of 22% andneeds to be further evaluated in metastatic breast cancer.
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  • 2
    ISSN: 1572-879X
    Keywords: ZSM-5 ; ion-exchange ; alkali metal cations ; n-hexane cracking ; catalytic test reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ion exchange of HZSM-5 samples with alkali metal cations, using metal chloride solutions, results in partially exchanged zeolites, MHZSM-5, M = Li, Na, K or Cs. The degree of exchange is found to increase with increasing ionic radius of the cations. The catalytic properties of the alkalized zeolites were evaluated using the reaction conditions under which the catalytic activity of the HZSM-5 samples in terms of n-hexane cracking is proportional to the aluminium content. From the residual catalytic activity exhibited by the Na-, K- and CsHZSM-5 samples it is concluded that each of the larger Na+, K+ and Cs+ ions is influencing more than one AlO 4 − tetrahedron, implying that the aluminium sites in ZSM-5 are not isolated. The ion-exchange results are then interpreted in terms of non-isolated aluminium sites. The ion-exchange and catalytic properties of the zeolites as a function of aluminium content are also discussed.
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  • 3
    ISSN: 1569-8041
    Keywords: breast cancer ; carboplatin ; chemotherapy ; paclitaxel
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Purpose: To evaluate the activity and toxicity of the combination of paclitaxel given by three-hour infusion, and carboplatin as first-line chemotherapy in patients with advanced breast cancer (ABC). Background: Paclitaxel is an active agent in ABC. Furthermore, our group has shown that the combination of paclitaxel and carboplatin is effective in anthracycline-resistant ABC. Patients and methods: From January 1996 until March 1997, 66 women with ABC were treated with paclitaxel (175 mg/m2) by three-hour infusion followed by carboplatin at an AUC of 6 mg × min/ml every three weeks. The median age of the patients was 56 years (range 28–75). A total of 39 patients had received adjuvant chemotherapy and 22 of them were treated with an anthracycline or mitoxantrone-containing regimen. Results: A total of 324 cycles (median: six) were administered, 273 (85%) of them at full dose. The median number of delivered cycles was six. The median delivered dose intensity (DI) of paclitaxel was 55.1 mg/m2/week (range 30.5–69.3) and the relative DI was 0.95 (range 0.5–1.2). Eight patients (12%, 95% confidence interval (CI): 5%–22%) achieved complete and 28 (42%, 95% CI: 30%–55%) partial responses. Grade 3–4 toxicities included anemia (5%), granulocytopenia (24%), thrombocytopenia, nausea/vomiting and allergic reaction (3% each), myalgias/arthralgias and neurotoxicity (1,5% each). Febrile neutropenia occurred in eight (12%) patients. Alopecia was universal. After a median follow-up of 17.3 (range 0.07–24.5) months, 48 (72%) patients have demonstrated tumor progression and 24 (36%) have died. Median time to progression was 8.6 (range 0.07–23+) months and median survival 20.4 (range 0.07–24.5+) months. Conclusions: The combination of paclitaxel and carboplatin has moderate activity in ABC and can be easily delivered on an outpatient basis with manageable toxicity. This regimen may be useful especially in patients to whom anthracyclines or cisplatin administration is precluded because of other concomitant diseases.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We outline a theory of UV and higher-energy photoemission spectroscopy of chemisorbed atoms, that aims at the accurate calculation of inner electron binding energies and photoabsorption cross sections by including solid state and localized relativistic and correlation effects. It is based on an “atom on (in) solids” approach where one first extracts a surface potential and then uses it in a coupled Hartree-Fock theory to obtain self-consistently the shifts and splittings of atomic levels. A first application of this theoretical program has been carried out on Na on the Al(100) system, by calculating from first principles the binding energies of the Na 1s and 2s electrons. For a coverage of 1.23 × 1014 adatoms/cm2 we find BE(1s) = 1075.2 eV and BE(2s) = 66.2 eV. Also, the Na 2p orbitals are found to split in the cylindrical symmetry by about 0.2 eV.
    Additional Material: 1 Ill.
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  • 5
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A state-specific approach to the calculation of transition moments between molecular electronic states requires that the wavefunction for each state is expanded in its optimum one-electron basis and that nonorthonormal basis techniques are used for the calculation of the transition moment integrals. A method has been developed for carrying out such nonorthonormal basis calculations, based on the corresponding orbitals transformation and appropriately defined density matrices, which may be used with configuration interaction (CI) wavefunctions. Further improvements of the method have resulted in a decrease in the time required for the calculations and thus allow its application with moderately large CI expansions for each state. Nonorthonormal basis calculations on transition moments in H2O have been carried out using the above method. The results are in agreement with those of large MRD-CI calculations.
    Additional Material: 3 Tab.
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  • 6
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two lowest bound excited states of the Be- ion, 1s2 2s2p2 4P and 1s2 2p3 4S0, and their respective thresholds, Be 1s2 2s2p 3P0 and Be 1s2 2p2 3P, and the thresholds of these, Be+ 1s2 2s and Be+ 1s2 2p, have been examined using many-body methods. Here, we present the electron affinities (EAs) or ionization potentials, fine and hyperfine structure, and the electric dipole transition probabilities associated with these states and compare them with existing theory and experiment when available. Based on our new EA, a suggestion is made as to why no negative ion transition has yet been seen in the laboratory.
    Additional Material: 5 Tab.
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  • 7
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A number of physical processes, such as autoionization, predissociation, ac- or dc-field-induced ionization, multiphoton dissociation, or chemical transformations, can be formulated as problems involving a nonstationary state satisfying a time-independent complex eigenvalue Schrödinger equation (CESE). The CESE gives rise to all the conceptual and practical difficulties associated with the polyelectronic structures of excited states, as well as novel ones due to the presence of external fields and to the physical significance of the continuous spectrum. In a series of articles from this institute, it has been shown how advanced electronic structure theory and methods suitable for excited states can be integrated in a practical way into selected elements of the rigorous theory of discrete states interacting with the continous spectrum in order to solve the CESE nonperturbatively and efficiently and compute properties such as positions and widths of inner hole or multiply excited states, multiphoton ionization rates, multichannel predissociation lifetimes, nonlinear static and frequency-dependent polarizabilities, and tunneling rates. The present article constitutes a review of the basic features of this theory and its computational methods. © 1994 John Wiley & Sons, Inc.
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  • 8
    ISSN: 1434-6079
    Keywords: 31.15.+9 ; 32.80.Fb ; 34.10.+x
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We present a derivation of Multichannel Quantum Defect Theory (MQDT) which is based on the configuration-interaction in the continuum (CIC) and reaction matrix (K-matrix) formalisms, generalized so that closed channels are included. The whole development focuses on obtaining and utilizing eigenfunctions composed of smooth parts only. Whereas the theories of Seaton and Fano depend on the use of irregular or unbound functions, ours does not. No separation of configuration space into inner and outer space is necessary. Furthermore, the present theory allows in a practical way the transfer of information from one part of the spectrum to another byinterpolation — as opposed to the standard ab initio MQDT which is limited toextrapolation from the continuous to the discrete spectrum. The formalism is developed for the physically important Coulomb potential. However, its structure is such that it allows the easy determination of those parts which must be altered to accomodate extension to other potentials. Furthermore, it permits the execution of reliable calculations which employ a basis of numerical fixed-core Hartree-Fock (HF) functions for the singly excited configurations, of multiconfigurational HF (MCHF) for the spectroscopic valence states and of analytic virtual orbitals for the correlation vectors.
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  • 9
    ISSN: 1434-6079
    Keywords: 31.50.+w ; 32.80.Dz ; 32.80.Hd
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Apart from pure phenomenology, the rigorous and quantitative study of many-electron autoionizing states presents intriguing questions as regards their structure and dynamics. In this paper we present an analysis of such states within astate specific theory with application to five low-lying doubly excited states (DES) of He. The zeroth order description is multiconfigurational and is obtained numerically at the MCHF level. In this way, major radial and angular correlations are accounted for accurately, and reliable predictions can be made without the requirement of large computations. The additionallocalized correlation is obtained by optimizing variationally analytic virtual orbitals. Core orbitals corresponding to the open channels are projected out of the MCHF solutions, as well as out of the correlation functions. Theasymptotic correlation, which gives rise to autoionization, is computed from a multichannel reaction matrix approach. It is shown that when calculating the width, the Rydberg series should not be part of the localized correlation if the frozen-core Hartree-Fock scheme is used for the generation of bound and scattering orbitals of each channel. Our calculations of the width of the first three1 S DES of He include the effects of coupling of resonances via the continuum. The wavefunctions for the 2s 2 and 2p 2 1 S DES, together with a Hartree-Fock scattering orbital in the field of He+ 1s are employed for the calculation of two quantities introduced by Rehmus, Ezra and Berry to the study of doubly excited states of He. The “conditional probability density”, ρ, and the “differential transition amplitude”,D. As regards ρ, our approach yields results which agree with those of Rehmus et al. However, as regardsD our results contradict their conclusions. In particular, we are forced to disagree with their proposal about the “generalizedS N − 2 mechanism” for atomic autoionization. Instead, we propose a mechanism which is based on the interelectronic repulsion and the heavy overlap of bound and scattering orbitals in small regions of space. This mechanism is in harmony with the generally observed slower rates of autoionization for triplets as compared to those of singlet states of the same orbital angular momentum.
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  • 10
    ISSN: 1434-6079
    Keywords: 31.15.+q ; 32.80.Dz ; 32.70.Cs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract In the state-specific theory of autoionizing states, the square-integrable wavefunction of complex coordinates corresponding to the complex eigenvalue is separated into terms contributing to the stability of the state and terms contributing to its decay. The choice and optimization of the function spaces describing these terms are different. In this work, taking the inner hole excited Be 1s 2s 2 n p Rydberg series as an example, we compute the asymptotic correlation and the concomittant energy shifts and widths by expanding the open channels in terms ofback-rotated generalized Laguerre polynomials and by diagonalizing a complex Hamiltonian matrix where the coordinates of the operator and of the occupied and virtual orbitals are real. Interchannel coupling is determined by mixing the independently optimized asymptotic pair correlation functions via the diagonalization of the total matrix. We found that, as expected, the Auger widths of both3 P 0 and1 P 0 series converge as a function ofn to the value of the previously determined width of the Be+ 1s 2s 2 2 S state. We also computed the oscillator strengths of the transitions Be 1s 2 2s 2 1 S→1s 2s 2 n p 1 P 0, which had previously been calculated within the time-dependent Hartree-Fock approximation. Forn〉2, the discrepancy is large.
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