Proceedings of the 5th Workshop "Computers in Chemistry Oldenburg, November 21-23, 1990
Buch, Englisch, 237 Seiten, Format (B × H): 170 mm x 242 mm, Gewicht: 445 g
ISBN: 978-3-540-53532-4
Verlag: Springer Berlin Heidelberg
diese Bestrebungen beson ders durch die Forderung der Datenbanken BEILSTEIN, GMELlN, DETHERM und der Bereiche Reaktionen und Spektren sowie des wissenschaftlich-tech nischen Informationsnetzes STN International.
Zielgruppe
Research
Autoren/Hrsg.
Weitere Infos & Material
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 ofMolecular 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.
