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  • 11
    Electronic Resource
    Electronic Resource
    The band structure and magnetic properties of some transition-metal phosphides. II. V, Cr, and Mn monophosphides (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 569-583 
    Details
    ISSN: 1432-2234
    Keywords: Band structure ; Binary phosphides ; Magnetic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The band structures and density of states for VP, CrP, and MnP are calculated by an LCAO-TB method. The results allow interpretation of the metallic nature of the materials, the trend in magnetic properties observed, and the bonding in such binary phosphides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552850
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  • 12
    Electronic Resource
    Electronic Resource
    The band structures and magnetic properties of some transition-metal monophosphides I. Scandium phosphide (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 555-568 
    Details
    ISSN: 1432-2234
    Keywords: Band Structure ; Binary phosphides ; Electronic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An improved method is described for the calculation of the band structures and density of states for three-dimensional solids. It is based on an LCAO-TB method. The method is applied to the scandium phosphide crystal. This material is calculated to be a semiconductor with a small band gap.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552849
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  • 13
    Electronic Resource
    Electronic Resource
    An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride (1980)
    Springer
    Theoretical chemistry accounts 57 (1980), S. 1-23 
    Details
    ISSN: 1432-2234
    Keywords: SCFLCAO method for solids ; Polyethylene ; Graphite ; Diamond ; Boron Nitride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An improved semi-empirical self-consistent scheme is described for calculating the band structures of three-dimensional solids. The basic level is that of CNDO theory. The non-orthogonality of the Bloch functions is recognised and allowance is made for all degrees of involvement of the overlap matrix. The calculation of the electron-repulsion integrals is formulated in a way suitable for solid-state problems. The method is tested on the standard systems; polyethylene, graphite, diamond, and hexagonal and cubic boron nitride. It is found that the valence band properties are satisfactorily reproduced. For optical spectra a configurational interaction scheme is required.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547993
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  • 14
    Electronic Resource
    Electronic Resource
    Comments on de Bruijn's criticisms on the paper entitled “an improved LCAO SCF method for three-dimensional solids” (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 401-402 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550419
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  • 15
    Electronic Resource
    Electronic Resource
    MOPAC: A semiempirical molecular orbital program (1990)
    Springer
    Journal of computer aided molecular design 4 (1990), S. 1-103 
    Details
    ISSN: 1573-4951
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00128336
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  • 16
    Electronic Resource
    Electronic Resource
    Calculation of polymer elastic moduli using semiempirical methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 529-540 
    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: Extensional elastic moduli have been calculated for several organic high polymers based on the modified neglect of diatomic overlap (MNDO) Hamiltonian. Standard semiempirical methods, by application of the Born-von Karman boundary conditions, can be used to calculate heats of formation of polymer chain sections, or computational unit cells, called clusters. Unit cell heats of formation at elongated translation vectors, combined with experimental or estimated densities, allow for the calculation of elastic moduli. Two potential sources of error were identified: (a) finite geometry optimization can result in pseudorandom errors in the calculated heat of formation, and (b) anharmonic distortion can become significant at large strains. Errors due to both causes can typically be minimized if strains between 3 and 10% are selected. As expected, the calculated moduli, although higher than those observed experimentally, agree with longitudinal values for perfectly oriented systems.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300746
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  • 17
    Electronic Resource
    Electronic Resource
    Structure and electronic structure of polyacene (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 305-313 
    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: It is shown that infinite long polyacene chains may have three energetically close but structurally distinct isomers (a symmetrical, sym, form and two lower symmetry forms: one with double bonds in a trans and another isomer with double bonds in a cis pattern). The energetics is based on solid state MNDO theory. We discuss that the symmetrical form has a substantial energy gap Eg in the Hartree-Fock approach owing to exact exchange terms, which are nonlocal. Broken symmetry Hartree-Fock (HF) solutions for polyacene are also described. An angularly distorted structure suggested earlier on Jahn-Teller grounds is found to be energetically not favorable.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350207
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  • 18
    Electronic Resource
    Electronic Resource
    Ground states of molecules. 67.For part 66, see ref. 1.MNDO Calculations for compounds containing iodine (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 358-362 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MNDO has been parametrized for iodine. Since d atomic orbitals (AOS) are not included, the calculations are restricted to II. Heats of formation, molecular geometries, ionization energies, and dipole moments are reproduced with useful accuracy.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050413
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  • 19
    Electronic Resource
    Electronic Resource
    Semiempirical vibrational and electronic structures of C60 and C70 (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 1157-1162 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The electronic and vibrational structures of C60 and C70 have been calculated at the PM3 semiempirical level. C60 has a partially delocalized structure, while C70 has both a localized set and a delocalized set of MOs. As with AM1 and MNDO, PM3 predicts the heat of formation of C70 to be greater than that of C60, and that C70 is the thermodynamically more stable species. Calculation of the normal modes was accelerated over 40 times by limited use of symmetry theory.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120915
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  • 20
    Electronic Resource
    Electronic Resource
    Optimization of parameters for semiempirical methods II. Applications (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 221-264 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MNDO/AM1-type parameters for twelve elements have been optimized using a newly developed method for optimizing parameters for semiempirical methods. With the new method, MNDO-PM3, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcal/mol, and for 106 hypervalent compounds, 13.6 kcal/mol. For MNDO the equivalent differences are 13.9 and 75.8 kcal/mol, while those for AM1, in which MNDO parameters are used for aluminum, phosphorus, and sulfur, are 12.7 and 83.1 kcal/mol, respectively. Average errors for ionization potentials, bond angles, and dipole moments are intermediate between those for MNDO and AM1, while errors in bond lengths are slightly reduced.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540100209
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