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  • Articles  (728)
  • Computational Chemistry and Molecular Modeling  (728)
  • 1990-1994  (426)
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  • Articles  (728)
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  • 1
    Electronic Resource
    Electronic Resource
    Potentials of an alternative scheme for ab initio polymer band structure calculations. Illustration on the chain of hydrogen atoms (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 341-351 
    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: An alternative scheme for ab initio polymer band structure calculations based on a Filon-type quadrature is proposed. This scheme avoids the explicit calculation and the storage of the “troublesome” Fourier transforms of the LCAO density matrix elements and is a first step towards a better control of the convergence of the different lattice sums appearing in the configuration space LCAO-SCF-CO method. The potential of the proposed technique is illustrated by a minimal basis set calculations on an infinite chain of H atoms.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360317
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  • 2
    Electronic Resource
    Electronic Resource
    Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 593-606 
    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: An alternative configuration space scheme for ab initio polymer band structure calculations based on a Filon-type quadrature is proposed. This scheme avoids the explicit calculation and the storage of the “troublesome” Fourier transforms of the LCAO density matrix elements. Furthermore, the lattice sums (Coulomb and exchange) can be carried out up to infinity which removes the difficult problem of guessing limits to these summations. The potential of the proposed technique is illustrated by minimal basis set calculations on the infinite chains of H and He atoms.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382458
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  • 3
    Electronic Resource
    Electronic Resource
    Ladder operators for central potential wave functions from the algebraic representation of orthogonal polynomials (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 155-164 
    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 general algebraic procedure that yields to raising and lowering operators for the solutions of second-order differential equations is presented. The method is illustrated by applying it to the differential equations of Hermite and Laguerre polynomials. Taking advantage of the algebraic representation of these polynomials, the ladder operators for harmonic oscillator and hydrogen atom wavefunctions are straightforwardly deduced without resorting to specialized factorizations. The proposed algebraic approach can be extended to the determination of new sets of ladder operators that could be used in the calculation of matrix elements in specific applications.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400818
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  • 4
    Electronic Resource
    Electronic Resource
    An Ab Initio computational scheme for polymeric chains with fully converged coulomb and exchange lattice sums (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 603-618 
    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 restricted Hartree-Fock formalism applied to quasi one-dimensional translational systems embodies slowly convergent Coulomb and exchange lattice summations. In this contribution, an algorithm based on a Filon like quadrature procedure to carry out the k-space integration of density matrix elements is analyzed and its efficiency is illustrated by its application to the linear chains of hydrogen molecules. It allows the computation of Coulomb and exchange lattice sums to their asymptotic limit, and renders obsolete the empirical procedure of guessing the number of interactions to be included in the calculations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400854
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  • 5
    Electronic Resource
    Electronic Resource
    Alternative approach to the factorization method (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 171-179 
    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: A procedure to obtain the operational solutions of second order differential equations related with Sturm-Liouville problems is presented. The method is based on the commutation relation between the ladder operators themselves, with a certain structure, and the position and momentum operators. Even though the creation and annihilation operators, derived by the proposed approach, factorize as expected the corresponding differential equation, the method does not use, as original premise factoring, the differential relation under consideration. That is, the displayed procedure is quite different, simple, and direct when compared with other procedures such as the factorization method of Infeld and Hull. To illustrate the above, the usefulness of the proposed procedure is shown by finding the ladder operators associated to the quantum numbers n and I for various potential wave functions. © 1992 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440816
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1 (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 449-467 
    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: Proton affinities (PAs) of 2-, 3-, and 4-monosubstituted pyridines in the gas phase are calculated using the MINDO/3, MNDO, and AM1 methods. The following substituents are considered: F, Cl, CN, CH3, CF3, CHO, NO2, NH2, N(CH3)2, OCH3, and SCH3. The results are compared with experimental values. It is found that all MINDO/3 PAs are ca. 6% too high (mean value) compared to the experimental results; on the other hand, the MNDO values are ca. 7% too low (mean value). However, a much better agreement has been observed for the AM1 method where the theoretical values are only ca. 2.4% too low (mean value). Correlations between the calculated proton affinities on one hand and the charges on the acid H atom and Hammett constants on the other hand are studied. Particularly good linear relationships are found for the 4-monosubstituted compounds within the AM1 formalism.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540100403
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted phenolate ions in the gas phase by means of MINDO/3, MNDO, and AM1 (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 269-290 
    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: Proton affinities (PAs) of 2-, 3-, and 4-monosubstituted phenolates in the gas phase are calculated using the MINDO/3, MNDO, and AM1 methods. The following substituents are considered: H, F, Cl (only MNDO and AM1), CN, CH3, OH, NO2, OCH3, COOH, and NH2. The results are compared with experimental values (high-pressure mass spectroscopy) at 600 K. The MINDO/3 method overestimates the experimental PAs with a mean percentual error of ca. 4.3%. The MNDO results agree much better with the experimental values and are only ca. 1.3% too high. However, the best agreement is observed for the AM1 method, where the mean percentual error is only ca. 0.69% (in absolute value). The greatest disagreement is found for 2-hydroxyphenolate (ca. +2.0%) and 2-carboxyphenolate (ca. +2.7%). The PA of 2-nitrophenolate is underestimated by ca. 1.6%. Correlations between the calculated proton affinities on the one hand, charge densities on the acid H atom of the phenols, charges on the O atom in the phenolate ions, and substituent parameters on the other hand are studied. Particularly good linear relationships are found for the 3- and 4-monosubstituted compounds within the AM1 formlism. For the 2-substituted phenolates, only the AM1 method is satifactory. As a general conclusion, the AM1 method appears to be distinctly superior to MNDO for the calculation of PAs, and definitely superior to MINDO/3.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110302
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  • 8
    Electronic Resource
    Electronic Resource
    Study of a possible reaction pathway in the polymorphic transformation of diacetamide (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 61-68 
    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 possible reaction path for the polymorphic transformation of trans-trans solid diacetamide into its trans-cis from is envisaged. A description of the two crystalline forms in the same crystallographic system is adopted, and the energy profile of the crystallographic reaction path is calculated by using an empirical 6-exp. atom-atom potential method and a 6-13G ab initio procedure for the inter- and intramolecular contributions, respectively. Two barriers appear along the reaction path. The first corresponds to the destruction of the trans-trans chains and the second to the formation of the trans-cis dimers. These barriers, being lower than the acetyl rotation barier, are in agreement with the ability to isomerize diacetamide in solid state. The presence of a small energy minimum between these barriers would suggest the existence of an intermediate crystallographic form.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330107
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  • 9
    Electronic Resource
    Electronic Resource
    Quantum-chemical study of the relation between electronic structure and pA2 in a series of 5-substituted tryptamines (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 421-428 
    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 analyzed the dependence of the serotonin receptor binding affinity on the electronic and steric reactivity indexes for a group of 5-substituted tryptamines. The approaches employed are a new nonempirical Quantitative Structure - Activity relationship approach and multiple regression analyses. The results suggest that the variation of the receptor binding affinity in 5-substituted tryptamines is related to the variation of the net charge of two atoms and to the steric bulk of the N-substituent. A receptor model is proposed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280402
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  • 10
    Electronic Resource
    Electronic Resource
    Point group symmetry adaptation in clifford algebra unitary group approach (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 133-147 
    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 symmetry adaptation procedure of Chen et al. [Sciencia Sinica 23, 1116 (1980)], which can account for the invariance properties of the Hamiltonian with respect to any finite point group G, is both modified and adapted to the Clifford algebra unitary group approach (CAUGA). From orthogonal symmetry adapted Mo's, one first constructs a pure configuration many-electron basis adapted to the chain U(ni) ⊃ G ⊃ G(s) in terms of the U(ni) Gel'fand-Tsetlin (GT) basis, where ni is the dimension of the irrep defining a given pure configuration, and G(s) designates the canonical chain supplying a unique labeling. The pure configuration basis is then coupled to the desired G-adapted states using the point group Clebsch-Gordan coefficients and the U(n1) ⊂ U(n1 + n2) ⊂ … ⊂ U(n) basis by using the permutation group outer-product reduction coefficients. This basis can be expressed in terms of the U(n) GT basis by using the U(n) subduction coefficients (SAC'S). The SDC'S are particularly simple for the highest weight states (Hess's) of various subproblems, which can be in turn represented through the U(2n) two-box Weyl tableaux of CAUGA. The non-HWS's are obtained by applying the U(ni) lowering generators to the HWS's. In this way we can directly obtain the spin and point group adapted CAUGA basis. The procedure is illustrated on a nontrivial example.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320112
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