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  • 1
    Online Resource
    Online Resource
    A Collection of Test Problems for Constrained Global Optimization Algorithms (1990)
    Berlin, Heidelberg : Springer Berlin Heidelberg
    Details Availability
    Keywords: Economics ; Engineering mathematics ; Mathematical optimization ; Numerical analysis ; Systems theory ; Chemistry ; Globale Optimierung ; Algorithmus ; Leistungsbewertung ; Softwaretest
    Type of Medium: Online Resource
    Pages: Online-Ressource
    ISBN: 9783540463276
    Series Statement: Lecture Notes in Computer Science 455
    URL: https://doi.org/10.1007/3-540-53032-0
    URL: https://swbplus.bsz-bw.de/bsz322903106cov.jpg
    URL: https://zbmath.org/?q=an:0718.90054
    DOI: 10.1007/3-540-53032-0
    RVK:
    SK 870
    RVK:
    SS 4800
    Language: English
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  • 2
    Online Resource
    Online Resource
    Optimization in Computational Chemistry and Molecular Biology : Local and Global Approaches. (2000)
    New York, NY :Springer,
    Details
    Keywords: Chemistry--Mathematical models. ; Electronic books.
    Type of Medium: Online Resource
    Pages: 1 online resource (341 pages)
    Edition: 1st ed.
    ISBN: 9781475732184
    Series Statement: Nonconvex Optimization and Its Applications Series ; v.40
    URL: https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=3085973
    DDC: 540/.1/5118
    Language: English
    Note: NONCONVEX OPTIMIZATION AND ITS APPLICATIONS Optimization in Computational Chemistry and Molecular Biology Local and Global Approaches -- Optimization in Computational Chemistry and Molecular Biology -- Editor's page -- Copyright -- Contents -- Preface -- Predicting Protein Tertiary Structure using a Global Optimization Algorithm with Smoothing -- Methodology for Elucidating the Folding Dynamics of Peptides : Met-enkephalin Case Study -- Energy Landscape Projections of Molecular Potential Functions -- Global Optimization and Sampling in the Context of Tertiary Structure Prediction: A Comparison of Two Algorithms -- Protein Folding Simulations by Monte Carlo Simulated Annealing and Multicanonical Algorithm -- Thermodynamics of Protein Folding - The Generalized-Ensemble Approach -- An approach to detect the dominant folds of proteinlike heteropolymers from the statistics of a homopolymeric chain -- Gene Sequences are Locally Optimized for Global mRNA Folding -- Structure Calculations of Symmetric Dimers using Molecular Dynamics/Simulated Annealing and NMR Restraints: The Case of the RIIα Subunit of Protein Kinase A -- Structure Prediction of Binding Sites of MHC Class II Molecules based on the Crystal of HLA-DRB1 and Global Optimization -- A Coupled Scanning and Optimization Scheme for Analyzing Molecular Interactions -- Improved Evolutionary Hybrids for Flexible Ligand Docking in AutoDock -- Electrostatic Optimization in Ligand Complementarity and Design -- Exploring potential solvation sites of proteins by multistart local minimization -- On relative position of two biopolymer molecules minimizing the weighted sum of interatomic distances squared -- Visualization of Chemical Databases Using the Singular Value Decomposition and Truncated-Newton Minimization. , Optimization of Carbon and Silicon Cluster Geometry for Tersoff Potential using Differential Evolution -- D.C. Programming Approach for Large-Scale Molecular Optimization via the General Distance Geometry Problem.
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  • 3
    Online Resource
    Online Resource
    A collection of test problems for constrained global optimization algorithms (1990)
    Berlin [u.a.] : Springer
    Details Availability
    Keywords: Systems theory ; Engineering mathematics ; Economics ; Chemistry ; Numerical analysis ; Mathematical optimization ; System theory. ; Control theory. ; Computer science. ; Calculus of variations. ; Econometrics. ; Numerical Analysis ; Appl.Mathematics/Computational Methods of Engineering ; Computer Applications in Chemistry ; Chemistry ; Economic Theory ; Calculus of Variations and Optimal Control Optimization ; Systems Theory, Control ; Globale Optimierung ; Algorithmus ; Leistungsbewertung ; Softwaretest
    Description / Table of Contents: Quadratic programming test problems -- Quadratically constrained test problems -- Nonlinear programming test problems -- Distillation column sequencing test problems -- Pooling/blending test problems -- Heat exchanger network synthesis test problems -- Phase and chemical reaction equilibrium test problems -- Comlpex chemical reactor network test problems -- Reactor-seperator-recycle system test problems -- Mechanical design test problems -- VLSI design test problems.
    Type of Medium: Online Resource
    Pages: Online-Ressource (XIV, 180 S.)
    Edition: Online-Ausg. Berlin [u.a.] Springer 2006 Springer lecture notes archive
    ISBN: 9783540463276
    Series Statement: Lecture notes in computer science 455
    URL: http://www.springerlink.com/content/l7142288u85r
    URL: http://www.springerlink.de/openurl.asp?genre=book&isbn=978-3-540-53032-9
    URL: http://dx.doi.org/10.1007/3-540-53032-0
    URL: https://doi.org/10.1007/3-540-53032-0
    URL: http://d-nb.info/901103918/04
    URL: https://zbmath.org/?q=an:0718.90054
    DOI: 10.1007/3-540-53032-0
    RVK:
    SS 4800
    Language: English
    Note: Literaturverz. S. [159] - 180
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  • 4
    Electronic Resource
    Electronic Resource
    A global optimization approach for Lennard-Jones microclusters (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 7667-7678 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A global optimization approach is proposed for finding the global minimum energy configuration of Lennard-Jones microclusters. First, the original nonconvex total potential energy function, composed by rational polynomials, is transformed to the difference of two convex functions (DC transformation) via a novel procedure performed for each pair potential that constitute the total potential energy function. Then, a decomposition strategy based on the global optimization (GOP) algorithm [C. A. Floudas and V. Visweswaran, Comput. Chem. Eng. 14, 1397 (1990); V. Visweswaran and C. A. Floudas, ibid. 14, 1419 (1990); Proc. Process Systems Eng. 1991, I.6.1; C. A. Floudas and V. Visweswaran, J. Opt. Theory Appl. (in press)] is designed to provide tight bounds on the global minimum through the solutions of a sequence of relaxed dual subproblems. A number of theoretical results are included which expedite the computational effort by exploiting the special mathematical structure of the problem. The proposed approach attains ε convergence to the global minimum in a finite number of iterations. Based on this procedure, global optimum solutions are generated for small microclusters n≤7. For larger clusters 8≤N≤24 tight lower and upper bounds on the global solution are provided serving as excellent initial points for local optimization approaches. Finally, improved lower bounds on the minimum interparticle distance at the global minimum are provided.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463486
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    A mixed integer nonlinear programming model for retrofitting heat-exchanger networks (1990)
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 29 (1990), S. 239-251 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie00098a014
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  • 6
    Electronic Resource
    Electronic Resource
    Global Optimization and Analysis for the Gibbs Free Energy Function Using the UNIFAC, Wilson, and ASOG Equations (1995)
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 34 (1995), S. 1674-1687 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie00044a020
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  • 7
    Electronic Resource
    Electronic Resource
    A deterministic global optimization approach for molecular structure determination (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1247-1261 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound type algorithm attains finite ε-convergence to the global minimum through the successive refinement of converging lower and upper bounds on the solution. These bounds are obtained through a novel convex lowering bounding of the total potential function and the subsequent solution of a series of nonlinear convex optimization problems. The minimization of the total potential energy function is performed on an independent set of internal coordinates involving only dihedral angles. A number of example problems illustrate the proposed approach.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467236
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  • 8
    Electronic Resource
    Electronic Resource
    Optimal control of a plug flow reactor with a complex reaction mechanism (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 11689-11695 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100147a023
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  • 9
    Electronic Resource
    Electronic Resource
    A decomposition approach for global optimum search in QP, NLP and MINLP problems (1990)
    Springer
    Annals of operations research 25 (1990), S. 119-145 
    Details
    ISSN: 1572-9338
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Economics
    Notes: Abstract Nonconvex programming problems are frequently encountered in engineering and operations research. A large variety of global optimization algorithms have been proposed for the various classes of programming problems. A new approach for global optimum search is presented in this paper which involves a decomposition of the variable set into two sets —complicating and noncomplicating variables. This results in a decomposition of the constraint set leading to two subproblems. The decomposition of the original problem induces special structure in the resulting subproblems and a series of these subproblems are then solved, using the Generalized Benders' Decomposition technique, to determine the optimal solution. The key idea is to combine a judicious selection of the complicating variables with suitable transformations leading to subproblems which can attain their respective global solutions at each iteration. Mathematical properties of the proposed approach are presented. Even though the proposed approach cannot guarantee the determination of the global optimum, computational experience on a number of nonconvex QP, NLP and MINLP example problems indicates that a global optimum solution can be obtained from various starting points.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02283690
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  • 10
    Electronic Resource
    Electronic Resource
    Global optimization for molecular conformation problems (1993)
    Springer
    Annals of operations research 42 (1993), S. 85-117 
    Details
    ISSN: 1572-9338
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Economics
    Notes: Abstract A primal-relaxed dual global optimization algorithm is presented along with an extensive review for finding the global minimum energy configurations of microclusters composed by particles interacting with any type of two-body central forces. First, the original nonconvex expression for the total potential energy is transformed to the difference of two convex functions (DC transformation) via an eigenvalue analysis performed for each pair potential that constitutes the total potential energy function. Then, a decomposition strategy based on the GOP algorithm [1–4] is designed to provide tight upper and lower bounds on the global minimum through the solutions of a sequence of relaxed dual subproblems. A number of theoretical results are included which expedite the computational effort by exploiting the special mathematical structure of the problem. The proposed approach attainsε-convergence to the global minimum in a finite number of iterations. Based on this procedure global optimum solutions are generated for small Lennard-Jones and Morse (a=3) microclustersn≤7. For larger clusters (8≤N≤24 for Lennard-Jones and 8≤N≤30 for Morse), tight lower and upper bounds on the global solution are provided which serve as excellent initial points for local optimization approaches.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02023173
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