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
  • Computational Chemistry and Molecular Modeling  (1,325)
  • Wiley-Blackwell  (1,325)
  • American Meteorological Society
Collection
Keywords
Publisher
  • Wiley-Blackwell  (1,325)
  • American Meteorological Society
Years
  • 1
    Electronic Resource
    Electronic Resource
    Parallel computational chemistry made easier: The development of NWChem (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 475-483 
    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 describe the design philosophy, structure, and supporting tool kits of the NWChem computational chemistry package. The primary purpose of this effort was to develop efficient parallel algorithms for a broad range of methods commonly used in computational chemistry. To facilitate this, we developed a shared nonuniform access memory model which simplifies parallel programming while at the same time providing for portability across both distributed- and shared-memory machines. In addition to this specific focus on parallelization, a substantial effort has been made to simplify the general problem of large-scale software development, which is common to many research groups. We find that this simplification can be achieved through judicious use of ideas from the computer science field of software engineering in the design and implementation of the program with minimal extra effort on the part of the chemist. © 1995 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560851
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Improved recursion formulas for the calculation of two-center central potential integrals (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 339-347 
    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 commutator algebra procedure is used to get improved recurrence relations for the calculation of any f(r) off-diagonal two-center matrix elements in the general case of displaced arbitrary central potential wave functions. As expected, the proposed formulas reduce properly to the generalized recursion equations for the calculation of one-center integrals. Besides, when f(r) = rk, one obtains the equivalent of the Kramer rule for two-center multipolar matrix elements for arbitrary potentials, and when f(r) is constant, the Wu formula (for the calculation of Franck-Condon factors) is ameliorated in the sense that the new relation not necessarily considers equal mass. Furthermore, all diagonal matrix elements as well as all off-diagonal integrals between nondisplaced potentials appear, in our treatment, as particular cases in good agreement with already published results. As a useful application, the corresponding recurrence relations for the calculation of one-center hydrogenic matrix elements and two-center Kratzer potential integrals are given as examples. However, our approach is general and can be easily extended to obtain recursion formulae for other potential wave functions. © 1995 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560838
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Computation of LCAO wave functions for ground states of polymers and solids (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 67-84 
    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 LCAO form of the Hartree-Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater-Hartree-Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050105
    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...