ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A series of Melanin-concentrating hormone (MCH) fragments have been synthesized and their biological activities compared with the parent peptide. The substructural units, 5-14 linear and 5-14 cyclic, have been used as models for MCH -  in 1H-nmr conformational studies. Conformational features predicted by molecular dynamics analyses find support in the nmr experiments.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 17 (1978), S. 1-10 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general formulas describing the low-angular dependence of polarized (Vv) and depolarized (Hv) light-scattering intensity by a chain macromolecule of arbitrary form with anisotropic polarizability are derived. It is shown that the value dHv/dtHvo (where t = [〈R2〉S/L]2, S being the scattering vector) is an indication of the chain-flexibility mechanism. This permits one to distinguish between the models of a wormlike chain, regular zigzag, or statistical zigzag. The results of numerical calculations useful for the interpretation of experimental data are presented.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 77-84 
    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 need to perform a numerical integration of the exchange-correlation functional because of its non-analyticity severely complicates the accurate application of local-density functional methods to molecules and clusters. The optimal choice of grid points for this integration and the estimation of the error made by the choice are subtle considerations. In particular, because the position and/or weighting of each grid point must change when the nuclear positions change, these errors are most noticeable when different geometries are compared. We have determined a method of grid point selection and weighting that reduces these errors. We have also determined a simple method of estimating the extent of the error made in the particular density of points used for the grid. These results are illustrated for a selection of small molecules.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 4
    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: Since the introduction of dynamical simulated annealing (DSA) by Car and Parrinello in 1985, there has been growing interest in the use of nonlinear optimization to perform electronic structure calculations. We review here the complementary method of steepest descents (SD), a first-order treatment designed for local optimization. Modifications are discussed to adapt SD to a supercell treatment of metallic systems using a plane wave basis. An application to the Zintl phase compound NaTl is presented. The application of separable nonlocal pseudopotentials to improve this momentum space formalism is discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1083-1090 
    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 theoretical program in surface physics aiming at a description of different aspects of adsorption of atoms and molecules on metal surfaces is shortly reviewed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 143-148 
    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 theoretical determination of singlet-triplet splittings of the excited states of closed-shell molecules is discussed with emphasis on the use of the Xα-scattered wave method. With this method, splittings can be computed in two independent ways. Both will have corrections due to orbital relaxation effects. The singlet-triplet splittings obtained with the Xα-scattered wave method for several large organic molecules are reviewed. It is seen that the results using the two splitting formulas differ by a large amount; in fact, they differ by the magnitude of the computed splitting. We provide a criterion for choosing the results obtained with one method over the other by showing that they both give upper bounds to the best result obtainable within the framework of the model. However, because of the large differences between the two methods, the quantitative value of the splitting should be viewed with caution.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 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: This paper summarizes our findings on the effects of protons and neutral salt ions on intermolecular interactions and the self-organization of nucleotide systems in aqueous media, both at monomer and polymer levels. To gain quantitative information about these processes, methods were developed to determine the thermodynamic parameters of monomer association from the data obtained by various experimental techniques (NMR, UV spectroscopy, and spin labeling) and to estimate the individual contributions of base stacking and H-bonding in ordered structures of polynucleotides and their complexes. The main results obtained using these methods are as follows. (i) A difference was discovered in the effects of positive and negative charges on the stacking interaction between ionized and neutral molecules of nucleic heterocycles. Protonation strongly decreases the heterocycle ability to form ordered stacks whereas deprotonation slightly affects stacking. (ii) Base-phosphate interaction, which has not yet really been investigated, was studied. This interaction, along with base stacking, governs nucleotide association in water media. It appears upon protonation of the base moiety and increases with decreasing ionic strength. (iii) Base stacking was found to become stronger under the action of salt anions stabilizing the water structure and it became weaker under the action of destabilizing salt anions, both in monomer and polymer systems, which is indicative of an indirect mechanism of the anionic effects. It is essential that small salt ion additives acting by such a “distance” mechanism can affect the formation of ordered structures in nucleotide systems as strong as the direct interaction of the bases with protons. (iv) The results obtained suggest that an increase in solvent entropy upon the self-organization of nucleotide systems in aqueous media may be an important factor promoting these processes. (v) As follows from our data, specific weakening or strengthening of intermolecular interactions by protons and salt ions at small, physiological-range changes in pH or solvent salt composition seems to be an effective regulatory mechanism for the functioning of nucleotide systems.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 931-935 
    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 rates of variations of the relative yield (αη) and decay time (ατ) with the acceptor concentration (CA) have been calculated in the vicinity of CA = 0. On the basis of the equations obtained, the ratio αη/ατ has been found and a simple scheme of experimental data analysis proposed.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 641-657 
    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 quantum mechanical time-dependent method was used to study the dynamics of dissociative adsorption and associative desorption of H2 on a flat, static surface. We used a two-dimensional model in which the molecular axis was held parallel to the surface and the diatom internuclear separation and distance above the surface were the dynamic variables. A modified London-Eyring-Polanyi-Sato (LEPS) potential described the molecule-surface interactions. The wave function for the molecule was represented by its values on a spatial grid of points. The wave function was propagated by expanding the time evolution operator in a series of Chebyshev polynomials and using the properties of the Fourier transform to calculate the kinetic energy. The computational requirements of the problem were significantly reduced by using an L-shaped grid which deletes a large number of points where it is known a priori that the wave-function amplitude vanishes. State-to-state transition probabilities were calculated as a function of the initial translational and vibrational energy for potentials with early, late, and intermediate barriers. The location of the barrier has a strong effect on the energy threshold for reaction and on the distribution of energy between vibration and translation in the products.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 29 (1991), S. 1157-1165 
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The synthesis of four bisphenol A-based polyphosphates and phosphonates was accomplished. The polymerization involved a condensation between bisphenol A and a phosphorodichloridate. The heterophasic polycondensation technique was used with the aid of a phase transfer catalyst to yield molecular weights in the range of 20,000-40,000. The polymers were characterized by FT-IR, FT-NMR, and DSC. Systematic studies on the interfacial polymerization indicated that a more concentrated organic phase and a slight excess of diol favored the production of high molecular weight polymers. An optimum concentration of 5-10 mol % was observed for three different phase transfer catalysts. Kinetic studies showed that the polymerization was complete within the first 10 min. The degree of agitation was shown to be important, as the overhead mechanical stirrer was not as effective as the blender. In addition, crosslinking with pentaerythritol yielded significant increases in the molecular weights of these polymers.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...