عنوان

Potential Energy Functions in Conformational Analysis

شابک

3540139060

شابک

3642455913

شابک

9783540139065

شابک

9783642455919

شماره

b568206

عنوان اصلي

Potential Energy Functions in Conformational Analysis

نام عام مواد

[Book]

نام نخستين پديدآور

by Kjeld Rasmussen.

وضعيت ويراست

1

محل نشرو پخش و غیره

Berlin, Heidelberg

نام ناشر، پخش کننده و غيره

Springer Berlin Heidelberg

تاریخ نشرو بخش و غیره

1985

عنوان فروست

Lecture notes in chemistry, 37.

متن يادداشت

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.

متن يادداشت

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-tim~ 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.

موضوع مستند نشده

Chemistry.

موضوع مستند نشده

Physical organic chemistry.

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

by Kjeld Rasmussen.

مستند نام اشخاص تاييد نشده

Kjeld Rasmussen

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y