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121227s1985 gw | s |||| 0|eng d |
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|a 9783642455919
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|a 10.1007/978-3-642-45591-9
|2 doi
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|a (DE-He213)978-3-642-45591-9
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|a E-Book
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|a Rasmussen, Kjeld.
|e author.
|4 aut
|4 http://id.loc.gov/vocabulary/relators/aut
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| 245 |
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|a Potential Energy Functions in Conformational Analysis
|h [electronic resource] /
|c by Kjeld Rasmussen.
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| 250 |
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|a 1st ed. 1985.
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| 264 |
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1 |
|a Berlin, Heidelberg :
|b Springer Berlin Heidelberg :
|b Imprint: Springer,
|c 1985.
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| 300 |
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|a XIV, 240 p.
|b online resource.
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
|b cr
|2 rdacarrier
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|a text file
|b PDF
|2 rda
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| 490 |
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|a Lecture Notes in Chemistry,
|x 0342-4901 ;
|v 37
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| 490 |
1 |
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|a Springer eBook Collection
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|a 1 Introduction -- 2 Nomenclature -- 2.1 Crucial expressions -- 2.2 Structure -- 2.3 Potential energy function -- 2.4 Molecular mechanics -- 3 Potential energy functions: A review -- 3.1 Scope -- 3.2 Plan -- 3.3 Historical background -- 3.4 CFF and variants -- 3.5 Karplus -- 3.6 Kollman -- 3.7 Schleyer -- 3.8 Mislow -- 3.9 Bartell -- 3.10 Boyd and variants -- 3.11 Altona and Faber -- 3.12 The Delft group -- 3.13 White -- 3.14 Kitaigorodsky -- 3.15 Allinger -- 3.16 Osawa -- 3.17 Scheraga -- 3.18 Ab initio modelling of non-bonded interactions -- 4 Applications: Coordination complexes -- 4.1 An early consistent force field -- 4.2 Australian and American groups -- 4.3 The Lyngby group -- 4.4 Other groups -- 5 Applications: Saccharides -- 5.1 The glucoses -- 5.2 Maltose -- 5.3 Cellobiose -- 5.4 Gentiobiose -- 5.5 Galactobiose -- 5.6 Misunderstandings -- 6 Applications: Other compounds -- 6.1 Amines -- 6.2 Polynucleotides -- 6.3 Spiro compounds -- 6.4 Chloroalkanes -- 7 Optimisation: Algorithms and implementation -- 7.1 The optimisation algorithm -- 7.2 Termination criteria -- 7.3 The partial derivatives -- 7.4 Correlation and uncertainty -- 7.5 Organisation of the optimisation -- 8 A data bank for optimisation -- 8.1 Structure -- 8.2 Vibrational frequency -- 8.3 Fractional atomic charge -- 8.4 Dipole moment -- 8.5 Rotational constants -- 8.6 Unit cell dimensions -- 8.7 Statistical test -- 8.8 Use of the data -- 9 Potential energy functions: Optimisations -- 9.1 PEF300 series -- 9.2 PEF400 series -- 9.3 Comparisons -- 10 Applications: Alkanes and cycloalkanes -- 10.1 Non-optimised potential energy functions -- 10.2 Optimised potential energy functions -- 10.3 Reliability -- 11 Extension to crystals -- 11.1 Methods -- 11.2 Implementation -- 11.3 Test calculations. -- 11.4 Optimisation on crystals -- 11.5 Implementation -- 11.6 Test calculations -- 12 Potential energy functions: Recommendations -- 12.1 General guidelines -- 12.2 Packages -- 12.3 Parameter sets -- A1 Availability of the Lyngby CFF program -- A2 User Manual -- A2.1 Summary of the JCL for CFF under IBM MVS -- A2.2 Input to the conformational program -- A2.3 An example: cyclohexane -- A2.4 A second example: the ethane crystal -- A3 The system of programs -- A3.1 The CFF system -- A3.2 Interfaces -- A3.3 Utilities -- A4 JCL procedure CFF -- A5 TSO command list CFF -- A6 The future of CFF -- Literature references -- Index of names.
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|a I get by with a little help from my friends The Beatles: Sgt. Pepper This book should have been in Danish. Any decent person must be able to express himself in his mother's tongue, also when expounding scientific ideas and results. Had I stuck to this ideal, the book would have been read by very few people, and, indeed, appreciated by even fewer. Having it publ ished in English gives me a chance to fulfill one ambition: to be read and judged by the international scientific community. Another reason is that the majority of my professional friends are regrettably unread in Danish, just as I am in Hebrew, Finnish and even Italian. I want to deprive them of the most obvious excuse for not reading my opus. Like a man I admired, I will first of all thank my wife. In his autobiography, Meir Weisgal, then President of the Weizmann Insti tute of SCience, wrote about his wife: "In addition to her natural endowments - which are considerable - she was a more than competent part-tim̃ secretary." He wrote on, and so shall I. The book has been edited by my wife. So if the reader finds the layout pleasant as, in actual fact, I myself do, Birgit is to be praised. If there are blemishes, I am to be blamed for not having caught them.
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|a Loaded electronically.
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|a Electronic access restricted to members of the Holy Cross Community.
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| 650 |
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|a Chemistry, Physical and theoretical.
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| 650 |
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|a Physical chemistry.
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| 690 |
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|a Electronic resources (E-books)
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| 710 |
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|a SpringerLink (Online service)
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| 830 |
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|a Lecture Notes in Chemistry,
|x 0342-4901 ;
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