Software-Development in Chemistry 5: Proceedings of the 5th Workshop "Computers in Chemistry" Oldenburg, November 21-23, 1990 - Brossura

Gmehling, Jxfcrgen

Brossura

ISBN 10: 3540535322 ISBN 13: 9783540535324

Casa editrice: Springer, 1991

Riassunto

This volume represents the contributions of the 5th workshop "Computers in Chemistry" (November 21-23, 1990) held in Oldenburg. The main objective of this workshop was to bring to gether scientists from the various disciplines of chemistry and engineering who are actively engaged in developing software or using the computer for the solution of chemical problems. A synergistic effect evolved from the discussions of these specialists active in fields like molecular modelling, chemometrics, synthesis planning, factual databases, data acquisition, interpretation and retrieval in spectroscopy and computer science.

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Contenuti

Computer Application in Chemical Engineering.- Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes.- DDBPC: A Program System for the Management, Correlation and Calculation of Thermodynamic Properties of Pure Components and Mixtures.- BDBT-BPBP-BPPT ― Integrated System for Data Handling.- Factual Databases.- CHEMINFORM ― An Integrated Production Process for the Building of a Reaction Database and the Publishing of a Printed Abstracts Service.- CHEMSAFE ― A Database for Safety Characteristic Data.- Structure and Properties.- Representation of Structure Description Arranged Linearly.- Synthesis Planning Based upon the Similarity of Chemical Structures.- Calculation of Heats of Formation for Organic Radicals and Cations.- Matching of 2D and 3D Structure Descriptions in the Cambridge Crystallographic Data Files: Outline of the Method and some Applications.- EVAL ― A New Tool to Evaluate Topological Pharmacophores.- Prediction of Chemical Carcinogenicity.- Groups, Graphs and Isomers.- Chemometrics.- Development of Chemometric Detectors for Gas Chromatography/Mass Spectrometry by the Use of a Linear Mapping Method.- MULTIVAR, PLANEX, INTERLAB ― From a Collection of Algorithms to an Expert System: Statistics Software Written from Chemists for Chemists.- Chemometry of Plasma Desorption Mass Spectrometry.- Optical Sensors ― Do They Require a Computer?.- Validation by Automatisation: An Improved Method to Test Columns.- Classification of Mass Spectral Data Using Neural Networks.- Molecular Modelling.- Calculation of Molecular Structures on Distributed Computer Systems by Use of Quantum Chemical and Vibrational Spectroscopic Methods.- COSMOS- A PC-Program for Molecular Modelling, Crystallography and the Prediction of Molecular Properties.- Modelling of Physical and Chemical Processes of Polydisperse Aerosol Systems.- Fast Generation of 3D-Structures with the Program MOL-CAD.- Graphic Tools.- Visualization Programs for Ab Initio Calculations.- 3D-KALOTTE, Three-Dimensional Presentation of Molecular Models on IBM Compatible Computers.- The Beauty of the Graphical Structure Graph.- HPGL-LOOK 3.0 ― A HPGL Interpreter for Computer Displays.

Dettagli dell'edizione

• Editore: Springer
• Data di pubblicazione: 1991
• Lingua: Inglese
• ISBN 10: 3540535322
• ISBN 13: 9783540535324
• Rilegatura: Copertina flessibile
• Numero di pagine: 256
• Contatto del produttore: non disponibile
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