دانلود کتاب Software Development in Chemistry 5: Proceedings of the 5th Workshop “Computers in Chemistry Oldenburg, November 21–23, 1990

فهرست مطالب :

Front Matter....Pages I-XIII
Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes....Pages 1-14
DDBPC: A Program System for the Management, Correlation and Calculation of Thermodynamic Properties of Pure Components and Mixtures....Pages 15-28
BDBT-BPBP-BPPT Integrated System for Data Handling....Pages 29-36
Cheminform — An Integrated Production Process for the Building of a Reaction Database and the Publishing of a Printed Abstracts Service....Pages 37-43
CHEMSAFE — A Database for Safety Characteristic Data....Pages 45-48
Representation of Structure Description Arranged Linearly....Pages 49-58
Synthesis Planning based upon the Similarity of Chemical Structures....Pages 59-67
Calculation of Heats of Formation for Organic Radicals and Cations....Pages 69-75
Matching of 2D and 3D Structure Descriptions in the Cambridge Crystallographic Data Files: Outline of the Method and some Applications....Pages 77-84
EVAL — A New Tool to Evaluate Topological Pharmacophores....Pages 85-90
Prediction of Chemical Carcinogenicity....Pages 91-94
Groups, Graphs and Isomers....Pages 95-101
Development of Chemometric Detectors for Gas Chromatography/Mass Spectrometry by the Use of a Linear Mapping Method....Pages 103-111
MULTIVAR, PLANEX, INTERLAB — From a Collection of Algorithms to an Expert System: Statistics Software Written from Chemists for Chemists....Pages 113-127
Chemometry of Plasma Desorption Mass Spectrometry....Pages 129-138
Optical Sensors Do They Require a Computer?....Pages 139-150
Validation by Automatisation: An Improved Method to Test Columns....Pages 151-158
Classification of Mass Spectral Data Using Neural Networks....Pages 159-168
Calculation of Molecular Structures on Distributed Computer Systems by Use of Quantum Chemical and Vibrational Spectroscopic Methods....Pages 169-182
COSMOS- A PC-Program for Molecular Modelling, Crystallography and the Prediction of Molecular Properties....Pages 183-189
Modelling of Physical and Chemical Processes of Polydisperse Aerosol Systems....Pages 191-197
Fast Generation of 3D-Structures with the Program MOL-CAD....Pages 199-207
Visualization Programs For Ab Initio Calculations....Pages 209-220
3D-KALOTTE....Pages 221-224
The Beauty of the Graphical Structure Graph....Pages 225-231
HPGL-Look 3.0 a HPGL Interpreter for Computer Displays....Pages 233-235
Back Matter....Pages 237-237