ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

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

Proceed reservation?

Export
Filter
  • Articles  (8)
  • Maps
  • Articles: DFG German National Licenses  (8)
  • Atomic, Molecular and Optical Physics  (8)
  • 1990-1994  (8)
  • 1
    Electronic Resource
    Electronic Resource
    Eigenvector and eigenvalues of some special graphs. IV. Multilevel circulants (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 105-116 
    Details
    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 multilevel circulant is defined as a graph whose adjacency matrix has a certain block decomposition into circulant matrices. A general algebraic method for finding the eigenvectors and the eigenvalues of multilevel circulants is given. Several classes of graphs, including regular polyhedra, suns, and cylinders can be analyzed using this scheme.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410111
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Net signs of molecular graphs: Dependence of molecular structure (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 87-95 
    Details
    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 concept of internal connectivity associates to each eigenvector of the molecular graph a graph with signed edges. We show that the respective edge signs can be deduced without knowing the graph eigenvectors. The dependence of the edge signs on molecular structure is elucidated. The sign of an edge whose end vertices are νr and νs is found to be the result of separate interactions through all paths connecting the vertices νr and νs. The analysis of the edge signs is particularly simple in the case of acyclic systems. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490204
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Topological analysis of eigenvalues of particle in one- and two-dimensional simple quantal systems: Net sign approach (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 59-70 
    Details
    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: Simple net sign analysis has been carried out for particle in one- and two-dimensional boxes and harmonic oscillators. The conclusion that no simple rule for the ordering of eigenvalues of two-dimensional systems can be drawn is conjectured. Cyclobutadiene, naphthalene, benz-cyclobutadiene, biphenylene, biphenyl, and p-terphenyl are found to behave topologically as particle in either type of potential. Benzene, anthracene, naphthacene, and pentacene are found to behave topologically as particle in a two-dimensional harmonic oscillator. This analysis provides the physical basis for the net sign approach in the signed graph theory.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390108
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Applications of molecular dynamics simulations coupled with Harris functional approximation to argon (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 527-537 
    Details
    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 have demonstrated molecular dynamics simulations using a combination of the classical molecular dynamics with density functional theory for argon clusters. Three different molecular dynamics schemes, which differ in their treatment of the potential energy and forces, have been carried out. The first uses a Lennard-Jones potential. In the second, the potential is computed using the Harris functional, and in the third, a combination of Lennard-Jones and Harris functional potentials is used. In addition to direct examination of the trajectories, the velocity autocorrelation function and its power spectrum have been computed to demonstrate the agreement between these three methods. The present studies show that a scheme that used a combination of model potentials and density functional theory provides a very useful tool for the dynamics simulation of systems that contain some fragments in which the analytical model potentials are not available. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490415
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 773-784 
    Details
    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 correlation of 2D conjugation and the nonlinear properties of a series of polycyclic aromatic compounds were studied by performing semiempirical calculations using the MOPAC package. For linear polyacenes, both linear and nonlinear properties are found to be increased as the number of six-membered rings increases. In general, the polarizabilities, 〈α〉, and second hyperpolarizabilities, 〈γ〉, are found to correlate very well with total resonance energies. In the case of first hyperpolarizabilities, 〈β〉, symmetry is the dominating factor. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440508
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Quantum chemistry study on B14, B142-, and B14H142- (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 173-179 
    Details
    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 structure of B14, B142-, and B14H142- in octahedral symmetry has been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been analyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference between boron clusters and carbon clusters are also discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500302
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Simulation of diffusion-limited aggregation and reactions over its surfaces (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 339-352 
    Details
    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: Modifications of Witten-Sander diffusion-limited aggregation (DLA) were proposed. Effects caused by releasing boundary shape, nonfixed seed, and rotating biased drift on the morphology of the resulting DLA were examined. The diffusion-limited reaction on surfaces of DLA were also studied by performing a multifractal scaling analysis. © 1994 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520209
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Chemical signed graph theory (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 639-648 
    Details
    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: Chemical signed graph theory is presented. Each topological orbital of an N-vertex molecular graph is represented by a vertex-signed graph (VSG) that is generated by assigning a sign, either plus or minus, to the vertices without solving the secular matrix equation. The bonding capacity of each VSG is represented by its corresponding edge-signed graph (ESG) and is quantified by the net sign of the ESG. The resulting 2N-1 configurations of VSGs can be divided into several groups according to the net signs of the corresponding ESGs. Summation of an appropriate set of degenerate VSGs is found to yield the conventional, canonical molecular orbitals. The distribution of the number of VSGs with respect to the net sign is found to be binomial, which can be related to bond percolation in statistical physics. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490509
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...