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  • Computational Chemistry and Molecular Modeling  (5)
  • Dimethylamine  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Potential energy calculations for the double internal rotation in acetone and dimethylamine (1983)
    Springer
    Theoretical chemistry accounts 64 (1983), S. 97-105 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Potential energy calculations ; Acetone ; Dimethylamine
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract In the present work, the problem of the determination of the potential energy surface of double rotor molecules is examined in the case of acetone and dimethylamine. From the symmetry adapted functional form for the potential of acetone that of dimethylamine is deduced and the minimum number of conformations to be calculated is derived in order to have a reliable surface (minimal expansion). The potential energy functions for acetone and dimethylamine are then determined using different standard procedures. Special emphasis is put on the electronic correlation effects in the calculation. It is found that these effects significantly improve the potential energy function.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00550324
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  • 2
    Digitale Medien
    Digitale Medien
    Effect of side-chain disorder on the electronic structure of proteins (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 995-1006 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The influence of side-chain disorder on the electronic structure of proteins has been investigated in the case of polypeptides containing two or three different amino acid residues. It has been found that due to the different potentials of different side-chain groups, the original valence and conduction bands of the homopolypeptides are split into narrow bands. The comparison of the densities of electronic states in simple homopolypeptides and in composite polymers shows that new forbidden regions in the energy spectrum of proteins may develop. The consequences of these effects for the semiconductive properties of proteins are discussed.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170514
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  • 3
    Digitale Medien
    Digitale Medien
    Perturbation theoretical investigation of electron correlation effects in infinite metallic and semiconducting polymers (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1239-1256 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Møller-Plesset-type perturbation theory is applied to calculate electron correlation effects in infinite, periodic, metallic, and semiconducting polymers. Different possible choices of the zeroth-order Hamiltonian (symmetry adapted Hartree-Fock, spin-, and charge-density waves), the influence of the size of the atomic basis sets, lattice and conduction band sums are investigated. In the case of semiconducting systems a very efficient version of the method using optimally localized Wannier functions has been worked out. Applications include model calculations for infinite atomic hydrogen chains, the investigation of the role of correlation effects in the bond alternation and metal-insulator phase transition in polyene, different one-and many-particle effects contributing to the single-particle gap in polyene, and the calculation of correlated quasiparticle band structures using the electronic polaron model.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560230414
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  • 4
    Digitale Medien
    Digitale Medien
    A density functional elongation method for the theoretical synthesis of aperiodic polymers (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 267-280 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The elongation method, a theoretical tool to synthesize the electronic states of polymers, is applied within the framework of the density functional approach and using a linear combination of Gaussian-type orbitals. In this treatment, the wave function of a cluster is localized and the interaction with an attacking monomer is self-consistently calculated according to the Kohn-Sham equation. The reliability and the applicability of our treatment are examined by the application to a random hydrogen molecule cluster, comparing the results with those obtained by the usual diagonalization method for the whole system. The results show that this treatment efficiently provides the electronic states of the end part of aperiodic polymers. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560520202
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  • 5
    Digitale Medien
    Digitale Medien
    Cooperativity and electron correlation effects on hydrogen bonding in infinite systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 395-412 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Structural and electronic properties of hydrogen-bonded infinite chains of hydrogen cyanide and formamide molecules have been investigated by the ab initio crystal orbital method using several, partly highly polarized, atomic basis sets of increasing size at the Hartree-Fock (HF) level and by including electron correlation effects in the second order of Møller-Plesset perturbation theory. The results obtained show that hydrogen bonding in molecular crystals of the type investigated is a highly cooperative phenomenon, both from the structural and energetic points of view. Comparison with clusters of up to four monomers demonstrate how various structural parameters converge toward their limiting values in the infinite system. The results obtained for infinite HCN chains show an excellent agreement with those observed for solid HCN, whereas the infinite formamide chain proves to be a reasonable model for the corresponding liquid phase. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560520213
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  • 6
    Digitale Medien
    Digitale Medien
    Energy minimization of peptide analogues using genetic algorithms (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1434-1444 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A genetic algorithm is used to minimize the energy of peptide analogues in the dihedral angle space. It is interfaced to MOPAC, which computes the energy employing the AM1 Hamiltonian. The genetic algorithm identified the global energy minimum of glycine dipeptide analogue, alanine dipeptide analogue, diglycine, and dialanine. It identified three low-energy conformations of tetraalanine, including the reported global minimum, all of which contained three hydrogen bonds. A structure with a lower energy than the reported global minimum has been generated in which one hydrogen bond is replaced by another one. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540161112
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