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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 643-651 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The multireference configuration-interaction (MR-CI) method is used to calculate the binding energy of the He dimer. The convergence of the binding energy to the configuration-set limit (full-CI) is followed by progressively extending the multireference configuration set. Two variants of the Pople size-extensivity correction are applied. The distance dependence of the corrections and hence the effect upon the binding energy turns out to be very small. The effect of orbital optimization is studied and it is shown that it is sufficient to optimize the orbitals used for the multireference space in an atomic multiconfiguration self-consistent field (MCSCF) calculation. In a basis of 50 atomic orbitals, the full-CI binding energy of −9.08 K can be reproduced to 0.00 K (0.02 K) in calculations using only 37 (27) reference configurations, built from the atomic 1s, 2s, 2p, and 3s natural orbitals. Using a very large basis, the 37-reference set gives a best binding energy of −10.87 K, in satisfactory agreement with Aziz's recent semiempirical result of −10.95 K. These findings suggest that the MR-CI method can be developed into an efficient tool for calculating accurate van der Waals interaction energies for larger systems.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Pharmacy world & science 16 (1994), S. 154-160 
    ISSN: 1573-739X
    Keywords: Drug information ; Information systems ; Models, theoretical ; Patient education ; Patient participation ; Pharmacist--patient relations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A model for computer-supported patient counselling and drug information in community pharmacies is described. Two types of informational need are distinguished: the subjective informational need,i.e. the informational need perceived by the patient himself, and the normative informational need,i.e. the patient's informational need according to the professional. Accordingly, individualization is defined as the fine-tuning of information to the informational needs of the participants in the process of communication. A computer-supported process of communication based on this model is defined as interactive individualization'. The task of this knowledge system is to support the interactive encounter of the professional and the patient. The process of providing information consists of two subtasks: determining the items of information,e.g. pregnancy, dosage,etc., and subsequently determining the content of information or the advice itself. Based on these subtasks several functionalities of the proposed knowledge system can be derived.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Scientometrics 30 (1994), S. 187-199 
    ISSN: 1588-2861
    Source: Springer Online Journal Archives 1860-2000
    Topics: Information Science and Librarianship , Nature of Science, Research, Systems of Higher Education, Museum Science
    Notes: Abstract Results are presented of a scientometric analysis focusing on peripheral dynamics in a scientific field. We evaluate different techniques on their appropriateness for detecting relations between aspects that seem to be not of central interest but are important in innovative research. We do so in order to quantify the role that adverse drug reactions can play as trigger points in innovative drug research.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1-18 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Counterpoise corrected ab initio calculations are reported for (H2O)2 and H2O-H2CO. Geometry searches were done in the moment-optimized basis DZP' at the SCF, MP2, and CEPA-1 levels of theory, followed by more accurate single-point calculations in basis ESPB, which includes bondfunctions to saturate the dispersion energy. The final equilibrium binding energies obtained are -4.7 ±0.3 kcal/mol for a near-linear (H2O)2 structure and -4.6 ±0.3 kcal/mol for a strongly bent HOH ‥ OCH2 structure. The energy difference between these systems is much smaller than in all previous ab initio work. Cyclic (C2h) and bifurcated (C2v) transition structures for (H2O)2 are located at 1.0 ±0.1 kcal/mol and 1.9 ±0.3 kcal/mol above the global minimum, respectively. A new partitioning scheme is presented that rigorously partitions the MP2 correlation interaction energy in intra and intermolecular (dispersion) contributions. These terms are large (up to 2 kcal/mol) but of opposite sign for most geometries studied and hence their overall effect upon the final structures is relatively small. The relative merits of the MP2 and CEPA-1 approaches are discussed are discussed and it is concluded that for economical reasons MP2 is to be preferred, especially for larger systems.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Publication Date: 1992-01-13
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
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  • 6
    Publication Date: 1990-07-01
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 7
    Publication Date: 1994-05-01
    Print ISSN: 0138-9130
    Electronic ISSN: 1588-2861
    Topics: Information Science and Librarianship , Nature of Science, Research, Systems of Higher Education, Museum Science
    Published by Springer
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  • 8
    Publication Date: 1994-08-01
    Print ISSN: 0009-2614
    Electronic ISSN: 1873-4448
    Topics: Chemistry and Pharmacology , Physics
    Published by Elsevier
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  • 9
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    Unknown
    In:  Other Sources
    Publication Date: 2011-08-24
    Description: The objective of the Integrated Analysis Capability (IAC) system is to provide a highly effective, interactive analysis tool for the integrated design of large structures. IAC was developed to interface programs from the fields of structures, thermodynamics, controls, and system dynamics with an executive system and a database to yield a highly efficient multi-disciplinary system. Special attention is given to user requirements such as data handling and on-line assistance with operational features, and the ability to add new modules of the user's choice at a future date. IAC contains an executive system, a database, general utilities, interfaces to various engineering programs, and a framework for building interfaces to other programs. IAC has shown itself to be effective in automating data transfer among analysis programs. The IAC system architecture is modular in design. 1) The executive module contains an input command processor, an extensive data management system, and driver code to execute the application modules. 2) Technical modules provide standalone computational capability as well as support for various solution paths or coupled analyses. 3) Graphics and model generation modules are supplied for building and viewing models. 4) Interface modules provide for the required data flow between IAC and other modules. 5) User modules can be arbitrary executable programs or JCL procedures with no pre-defined relationship to IAC. 6) Special purpose modules are included, such as MIMIC (Model Integration via Mesh Interpolation Coefficients), which transforms field values from one model to another; LINK, which simplifies incorporation of user specific modules into IAC modules; and DATAPAC, the National Bureau of Standards statistical analysis package. The IAC database contains structured files which provide a common basis for communication between modules and the executive system, and can contain unstructured files such as NASTRAN checkpoint files, DISCOS plot files, object code, etc. The user can define groups of data and relations between them. A full data manipulation and query system operates with the database. The current interface modules comprise five groups: 1) Structural analysis - IAC contains a NASTRAN interface for standalone analysis or certain structural/control/thermal combinations. IAC provides enhanced structural capabilities for normal modes and static deformation analysis via special DMAP sequences. 2) Thermal analysis - IAC supports finite element and finite difference techniques for steady state or transient analysis. There are interfaces for the NASTRAN thermal analyzer, SINDA/SINFLO, and TRASYS II. 3) System dynamics - A DISCOS interface allows full use of this simulation program for either nonlinear time domain analysis or linear frequency domain analysis. 4) Control analysis - Interfaces for the ORACLS, SAMSAN, NBOD2, and INCA programs allow a wide range of control system analyses and synthesis techniques. 5) Graphics - The graphics packages PLOT and MOSAIC are included in IAC. PLOT generates vector displays of tabular data in the form of curves, charts, correlation tables, etc., while MOSAIC generates color raster displays of either tabular of array type data. Either DI3000 or PLOT-10 graphics software is required for full graphics capability. IAC is available by license for a period of 10 years to approved licensees. The licensed program product includes one complete set of supporting documentation. Additional copies of the documentation may be purchased separately. IAC is written in FORTRAN 77 and has been implemented on a DEC VAX series computer operating under VMS. IAC can be executed by multiple concurrent users in batch or interactive mode. The basic central memory requirement is approximately 750KB. IAC includes the executive system, graphics modules, a database, general utilities, and the interfaces to all analysis and controls programs described above. Source code is provided for the control programs ORACLS, SAMSAN, NBOD2, and DISCOS. The following programs are also available from COSMIC as separate packages: NASTRAN, SINDA/SINFLO, TRASYS II, DISCOS, ORACLS, SAMSAN, NBOD2, and INCA. IAC was developed in 1985.
    Keywords: ENGINEERING (GENERAL)
    Type: GSC-12992
    Format: text
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  • 10
    Publication Date: 2019-07-12
    Description: Integrated Analysis Capability (IAC) software system intended to provide highly effective, interactive analysis tool for integrated design of large structures. Supports needs of engineering analysis groups concerned with interdisciplinary problems. Developed to serve as software interface between computer programs from fields of structures, thermodynamics, controls, and dynamics of systems on one hand and executive software system and data base on other hand to yield highly efficient multi-disciplinary system. Special attention given to such users' requirements as handling data and online assistance with operational features and ability to add new modules of user's choice at future date. Written in FORTRAN 77.
    Keywords: MECHANICS
    Type: GSC-13341 , NASA Tech Briefs (ISSN 0145-319X); 15; 12; P. 54
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