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  • Articles  (14)
  • Computational Chemistry and Molecular Modeling  (14)
  • Wiley-Blackwell  (14)
  • American Institute of Physics
  • 1995-1999  (14)
  • 1
    Electronic Resource
    Electronic Resource
    Introduction (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 1-1 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560702
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  • 2
    Electronic Resource
    Electronic Resource
    Introduction (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1725-1725 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600803
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  • 3
    Electronic Resource
    Electronic Resource
    Many-electron-wavepackets method (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1291-1301 
    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 present a computational scheme to study the dynamics of many-electrons in molecular systems by wavepackets method. Several approaches to calculation of nonlinear optical properties for molecules under time-independent or time-dependent external electric fields are presented. Some simple examples of one-dimensional two- or three-electron systems are demonstrated concretely. Implications of these results are discussed in relation to the validity of the many electron wavepackets (MEWP) method. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Introduction (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1213-1213 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600703
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  • 5
    Electronic Resource
    Electronic Resource
    Parallel implementation of a mesh-based density functional electronic structure code (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 226-234 
    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: We describe the implementation of the mesh-based first-principles density functional code DMol on nCUBE 2 parallel computers. The numerical mesh nature of DMol makes it naturally suited for a massively parallel computational environment. Our parallelization strategy consists of a domain decomposition of mesh points. This evenly distributes mesh points to all available processors and leads to a substantial computational speedup with limited communication overhead and good node balancing. To achieve better performance and circumvent memory storage limitations, the torus wrap method is used to distribute both the Hamiltonian and overlap matrices, and a parallel matrix diagonalization routine is employed to calculate eigenvalues and eigenvectors. Benchmark calculations on a 128-node nCUBE 2 are presented. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540160209
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  • 6
    Electronic Resource
    Electronic Resource
    Docking flexible molecules: A case study of three proteins (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1405-1419 
    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: A genetic algorithm (GA) conformation search method is used to dock a series of flexible molecules into one of three proteins. The proteins examined are thermolysin (tmn), carboxypeptidase A (cpa), and dihydrofolate reductase (dfr). In the latter two proteins, the crystal ligand was redocked. For thermolysin, we docked eight ligands into a protein conformation derived from a single crystal structure. The bound conformations of the other ligands in tmn are known. In the cpa and dfr cases, and in seven of the eight tmn ligands, the GA docking method found conformations within 1.6 Å root mean square (rms) of the relaxed crystal conformation. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540161109
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  • 7
    Electronic Resource
    Electronic Resource
    Structural homeomorphism between the electron density and the virial field (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 183-198 
    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 virial field V(r) is defined by the local statement of the quantum mechanical virial theorem, as the trace of the Schrödinger stress tensor. This field defines the electronic potential energy density of an electron at r and integrates to minus twice the electronic kinetic energy. It is the most short-ranged description possible of the local electronic potential energy and it exhibits the same transferable behavior over bounded regions of real space (corresponding to the functional groups of chemistry) as does ρ(r). This article establishes a structural homeomorphism between -V(r) and ρ(r), showing that the two fields are homeomorphic over all of the nuclear configuration space. The stable or unstable structure defined by the gradient vector field Δρ(r; X) for any configuration X of the nuclei can be placed in a one-to-one correspondence with a structure defined by the field -ΔV(r; X′). In particular, a molecular graph for ρ(r) defining a molecular structure is mirrored by a corresponding virial graph for V(r) and the lines of maximum density linking bonded nuclei in the former field are matched by a set of lines of maximally negative potential energy density in the latter. The homeomorphism is also geometrically faithful, an equilibrium geometry in general, exhibiting equivalent structures in the two fields. The demonstration that the virial field, whose integrated value equals twice the total energy, is essentially just a locally scaled version of the electron density is suggestive of possible new approaches in density functional theory. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Introduction (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 1-1 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560802
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  • 9
    Electronic Resource
    Electronic Resource
    A microscopic study of the quantum critical behavior of the spin-1/2 anisotropic Heisenberg models (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 919-927 
    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 extend our own previous applications of the microscopic coupled-cluster method (CCM) to quantum antiferromagnets. In particular, we carry out a systematic calculation involving high-order multispin correlations for the spin-1/2 anisotropic Heisenberg models on the one-dimensional chain and the two-dimensional square lattice. Their ground-state properties are obtained as functions of the anisotropy parameter. Our CCM analysis not only produces accurate results for such physical quantities as the ground-state energy which are comparable to the best results from other techniques, but it also enables us to study the quantum phase transitions of the spin models in a systematic and unbiased manner. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    A microscopic coupled-cluster treatment of electronic correlations in Hubbard models (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 181-186 
    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 recently applied the coupled-cluster method (CCM) with considerable success to several novel quantum spin-lattice systems in the infinite bulk limit. In this article, we extend our CCM analysis to the electronic Hubbard models. In particular, based on a systematic approximation scheme within the CCM, we investigate the zero-temperature properties of Hubbard models at half-filling and with a single hole on a general bipartite lattice. Our aim was to provide the CCM framework for a systematic calculation of the properties of Hubbard models. © 1995 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550213
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