Name: Software Development in Chemistry 5
ISBN: 978-3-642-76325-0

Editors:

Jürgen Gmehling⁰

Jürgen Gmehling
1. Technische Chemie (FB9), Universität Oldenburg, Oldenburg, Germany
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Table of contents (26 papers)

Front Matter

Pages I-XIII

PDF
Computer Application in Chemical Engineering
1. Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes
  
  J. Gmehling
  
  Pages 1-14
2. DDBPC: A Program System for the Management, Correlation and Calculation of Thermodynamic Properties of Pure Components and Mixtures
  
  J. R. Rarey, J. Menke, J. Gmehling
  
  Pages 15-28
3. BDBT-BPBP-BPPT Integrated System for Data Handling
  
  J. Wagner, H. Knapp
  
  Pages 29-36
Factual Databases
1. Cheminform — An Integrated Production Process for the Building of a Reaction Database and the Publishing of a Printed Abstracts Service
  
  J. Bohlen, A. Parlow, C. Weiske, J. Gasteiger
  
  Pages 37-43
2. CHEMSAFE — A Database for Safety Characteristic Data
  
  M. Molnarne
  
  Pages 45-48
Structure and Properties
1. Representation of Structure Description Arranged Linearly
  
  H.-G. Rohbeck
  
  Pages 49-58
2. Synthesis Planning based upon the Similarity of Chemical Structures
  
  W. D. Ihlenfeldt, J. Gasteiger
  
  Pages 59-67
3. Calculation of Heats of Formation for Organic Radicals and Cations
  
  K. Rafeiner, J. Gasteiger
  
  Pages 69-75
4. Matching of 2D and 3D Structure Descriptions in the Cambridge Crystallographic Data Files: Outline of the Method and some Applications
  
  Elke Lang, Thomas Förster
  
  Pages 77-84
5. EVAL — A New Tool to Evaluate Topological Pharmacophores
  
  S. Hübel, R. Franke
  
  Pages 85-90
6. Prediction of Chemical Carcinogenicity
  
  B. Adler, J. Will
  
  Pages 91-94
7. Groups, Graphs and Isomers
  
  R. Grund, R. Hager, F. Herrmann, A. Kerber, R. Laue, W. Weber
  
  Pages 95-101
Chemometrics
1. Development of Chemometric Detectors for Gas Chromatography/Mass Spectrometry by the Use of a Linear Mapping Method
  
  W. Werther, H. Lohninger, K. Varmuza
  
  Pages 103-111
2. MULTIVAR, PLANEX, INTERLAB — From a Collection of Algorithms to an Expert System: Statistics Software Written from Chemists for Chemists
  
  D. Wienke, U. Wank, M. Wagner, K. Danzer
  
  Pages 113-127
3. Chemometry of Plasma Desorption Mass Spectrometry
  
  E. R. Hilf, W. Schlez, K. Kruse, A. Wullweber, U. Steenen, St. Harsdorff et al.
  
  Pages 129-138
4. Optical Sensors Do They Require a Computer?
  
  G. Gauglitz
  
  Pages 139-150
5. Validation by Automatisation: An Improved Method to Test Columns
  
  S. Ebel, H. Wätzig
  
  Pages 151-158
6. Classification of Mass Spectral Data Using Neural Networks
  
  H. Lohninger
  
  Pages 159-168
Molecular Modelling
1. Calculation of Molecular Structures on Distributed Computer Systems by Use of Quantum Chemical and Vibrational Spectroscopic Methods
  
  P. Bleckmann, P. Breitenbach, D. Keller, F. H. Walter
  
  Pages 169-182

Keywords

Editors and Affiliations

Technische Chemie (FB9), Universität Oldenburg, Oldenburg, Germany

Jürgen Gmehling

Bibliographic Information

Book Title: Software Development in Chemistry 5
Book Subtitle: Proceedings of the 5th Workshop “Computers in Chemistry Oldenburg, November 21–23, 1990
Editors: Jürgen Gmehling
DOI: https://doi.org/10.1007/978-3-642-76325-0
Publisher: Springer Berlin, Heidelberg
eBook Packages: Springer Book Archive
Copyright Information: Springer-Verlag Berlin Heidelberg 1991
Softcover ISBN: 978-3-540-53532-4Published: 25 July 1991
eBook ISBN: 978-3-642-76325-0Published: 06 December 2012
Edition Number: 1
Number of Pages: XIII, 237
Number of Illustrations: 226 b/w illustrations
Topics: Theoretical and Computational Chemistry, Physical Chemistry, Theory of Computation, Analytical Chemistry, Organic Chemistry, Documentation and Information in Chemistry
Industry Sectors: Biotechnology, Energy, Utilities & Environment

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Table of contents (26 papers)

Front Matter

Computer Application in Chemical Engineering

Factual Databases

Structure and Properties

Chemometrics

Molecular Modelling

Keywords

Editors and Affiliations

Technische Chemie (FB9), Universität Oldenburg, Oldenburg, Germany

Bibliographic Information

Publish with us

Buy it now

Buying options

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