Volume 15,
Number 1,
1991
- Wolfgang Linert, Peter Margl, Ernst Nusterer:
The Use of Enhanced Operator-machine Interfaces in Computer Aided Molecular Design.
1-10
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- Lalitha Suryanarayana, G. V. R. Chandramouli, Periyakarupan T. Manoharan:
Calculation of Charges from Photoelectron Spectra.
11-15
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- C. Muller, Gérard Scacchi, Guy-Marie Côme:
A Topological Method for Determining the External Symmetry Number of Molecules.
17-27
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- Miguel A. Raso, José Tortajada, Fernando Acción:
A General Fitting Program for Resolution of Complex Profiles - II. Automatic Baseline Correction.
29-35
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- Michael L. Connolly:
Molecular Interstitial Skeleton.
37-45
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- Jan K. Labanowski, Ioan Motoc, Richard A. Dammkoehler:
The Physical Meaning of Topological Indices.
47-53
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- Michael V. Mirkin, A. P. Nilov:
Modification of the Huber Method for Solving Integral Equations on a Non-uniform Grid.
55-58
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- John F. Ogilvie:
General Linear Regression Analysis - Application to the Electric Dipole-moment Function of HCl.
59-72
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- Manfred J. Sippl, Hans Stegbuchner:
Superposition of Three-dimensional Objects: A Fast and Numerically Stable Algorithm for the Calculation of the Matrix of Optimal Rotation.
73-78
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- Michael J. Mitchell, James Andrew McCammon:
Vector Optimization of Amber 3.0On the NEC SX-2/400Supercomputer.
79-85
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- M. T. Oms, R. Forteza, Víctor Cerdà, F. García-Sánchez, Ana Luisa Ramos:
Fluoropack: A Program Package for Automatic Fluorimetric Measurements.
87-90
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- Gyula Dömötör, Miklós I. Bán:
Program for Orientating Crystal Surfaces.
91-92
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- Peter Senn:
Determination of the Position of an Atom in Space from Three Interatomic Distances.
93-94
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- Peter Lykos:
Expert System Applications in Chemistry: ACS Symposium Series 408: Edited By B.A. Hohne and T.H. Pierce. American Chemical Society, Washington, D.C.; 1989. ISBN 0-8412-1681-9, 248Pp.+ Xi Contents and Preface + 8pp.
95-98
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Volume 15,
Number 2,
1991
- Ülo Haldna, Marina Grebenkova, Arkadi Ebber:
A New Approach to the Analysis of the UV Absorption Spectra of Ketones in Aqueous Sulfuric Acid.
99-102
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- Alf Dengler, Ivar Ugi:
A Central Atom Based Algorithm and Computer Program for Substructure Search.
103-107
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- Janusz Gawlowski, Krzysztof Franaszczuk, Miroslaw Jaskiewicz, Jan Niedzielski:
Modernization of the MX-1321Mass-spectrometer: a New Information System for GC/MS Analysis.
109-113
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- Wynand S. Verwoerd, V. Nolting:
An Improved Molecular Orbital Localization Scheme.
115-119
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- Jeroen Van Westrenen, Peter L. Khizhnyak, Gregory R. Choppin:
Speciation of Complexes By Lotus 1-2-3.
121-125
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- Ján Mikulás Lisý, A. Cholvadová, B. Drobná:
Least Squares Analysis - Propagation of Random Errors and Newton-Raphson Iterative Formula.
127-134
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- Ján Mikulás Lisý, A. Cholvadová, B. Drobná:
Polynomial (linear in Parameters) Least Squares Analysis When All Experimental Data Are Subject to Random Errors.
135-141
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- János Lejtovicz:
A Computer Program for the Deficiency Zero and Deficiency One Theorems.
143-147
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- Claudimir Lucio do Lago, Concetta Kascheres:
New Method of Isotope Pattern Analysis.
149-155
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- Kenneth J. Tupper, Richard W. Counts, Joseph J. Gajewski:
Geometry Optimization Within a Modified Extended Hückel Formalism: Modifications to the ASED Program.
157-160
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- Horst Lueck, Maurice W. Windsor, Ralf Menzel:
Fully-automated Excited State Measurements with Enhanced Dynamic Range By Interfacing a Quantel Laser YG501and an Optical Multichannel Analyzer PAR 1205B to an IBM PC/XT.
161-168
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- Michael V. Mirkin:
Computer Modeling 3-D Nucleation and Growth.
169-174
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- Rui Fausto, José Joaquim C. Teixeira-Dias:
NBI: A Fortran Program for Molecular Mechanics Calculations on a Microcomputer.
175-177
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Volume 15,
Number 3,
1991
- Alicia Batana, Celia Finazzi De Andrade, Inés Gomez:
Grüneisen Parameters of a Hexagonal Close-packed Lattice.
179-183
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- Roy T. Ing:
Molly - A Language for Typesetting Molecular Structure Diagrams.
185-201
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- Shridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava:
Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization.
203-206
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- Blandine Fourest, François David, E. Haltier, Nicole Borome, Alphonse Richard, Daniel Lecouturier, Gérard Lalu:
A Rapid Scanning Spectrophotometer: Applications to Some Spectroelectrochemical Experiments.
207-214
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- S. C. Lee, Soo-Y. Lee:
A Rapid Method for Determining Excited State Surface Parameters and Bond Length in Diatomic Molecules and Calculating Wavefunctions for Franck-Condon Factors Using the Quantum Momentum Method.
215-223
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- Alicia Batana, Jorge A. O. Bruno:
Calculation of the Effective Charge of Crystals and Its Volume Dependence.
225-233
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- José Miguel Rodríguez Mellado:
A Convolution Algorithm for Linear-sweep Voltammetric Data At Unequally Spaced Times.
235-236
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- Terry W. Clark:
Methods in Computational Chemistry, Vol. 3, Concurrent Computations in Chemical Calculations: Edited By Stephen Wilsos. Plenum Press, New York; 1989. ISBN 0-306-43315-X, 237Pp.
237-238
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- DeLos F. DeTar:
PCs for Chemists: Edited By J. Zupan. Elsevier, Amsterdam, 1990, ISBN 0-444-88623-0; 290pp.
238
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- Jerzy Cioslowski:
Large Order Perturbation Theory and Summation Methods in Quantum Mechanics: By G. A. Arteca, F. M. Fernández and E. A. Castro. Springer, New York; 1990. ISBN 0-387-52847-4. 638pp.
238-239
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- Minoru Hirota, Kazuhisa Sakakibara, Tamiki Komatsuzaki, Ikuo Akai:
A New Steric Substituent Constant S Based on Molecular Mechanics Calculations.
241-248
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- Kim Palmö, Lars-Olof Pietilä, Samuel Krimm:
Conversion of Ab-initio Force Fields and Structures to Molecular Mechanics Energy Functions.
249-250
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- Tamar Schlick:
New Approaches to Potential Energy Minimization and Molecular Dynamics Algorithms.
251-260
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- Maciej Geller, A. Lazkowski, Stanley M. Swanson, Edgar F. Meyer Jr.:
Dynamical Analysis of the Conformation of the Active Site of Porcine Pancreatic Elastase in Native and Michaelis Complex States. Molecular Dynamics Simulations.
261-272
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- Laurence Leherte, Jean-Marie Andre, Eric G. Derouane, Daniel P. Vercauteren:
Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations.
273-285
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- Jim D. Pulfer:
Numerical Modelling of the Action of Acetolactate Synthase Isozyme II Using Simplex Optimization.
287-292
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Volume 15,
Number 4,
1991
- Luca Baumer, Giordano Sala, Guido Sello:
Ring Perception in Organic Structures: a New Algorithm for Finding SSSR.
293-299
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- Fiorino Humbert, Alain Retournard, Jean Brondeau, Daniel Canet:
Fast Bidirectional NMR Data Transfer Between the Bruker Aspect 3000and a Personal Computer.
301-305
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- Luis Angel Berrueta, Luis Angel Fernandez, Fornés Vicente:
Fluorim: a Computer Program for the Automated Data Collection and Treatment Using Commercial Spectrofluorimeters.
307-312
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- Xiang Xiong, Yu-Zhen Zhu, Xin Zhou:
A Simple Microcomputer-controlled Instrumental System for Kinetic Analyses and Determinations.
313-317
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- S. Bhattacharjee, A. S. Rao, Purnendu K. Dasgupta:
A New Index for Molecular Property Correlation in Halomethanes.
319-322
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- J. M. Figuera, J. Luque, V. Menendez, J. C. Rodriguez:
An Algorithm for the Determination of the Vibrational Energy Distribution in "hot" Molecules. Description and Test.
323-332
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- W. F. Cooper, Wiley Lyle Parker:
An Inexpensive Personal Computer Based Photon Counter.
333-336
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- C. Muller, Gérard Scacchi, Guy-Marie Côme:
A Compiler for a Linear Chemical Notation.
337-342
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- Peter Senn:
Accurate and Efficient Computation of -functions with Complex Arguments.
343-345
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- Hanna Mazurkiewicz-Lazowska, Piotr Paneth:
Numerical Evaluation of the Time-dependence of Concentrations, Rates and Kinetic Isotope Effects.
347-349
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- Gabriela Guerrero-Ruiz, Arturo Ocadiz-Ramírez, Ramón Garduño-Juárez:
ESFERA: A Program for Exact Calculation of the Volume and Surface Area of Fused Hard-sphere Molecules with Unequal Atomic Radii.
351-352
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- Raymod E. Dessy:
Scientific Computing and Automation (Europe) 1990: Edited By E.J. Karjalainen. Elsevier, Amsterdam, the Netherlands (1990). ISBN 0-444-88949-3, 488Pp.
353
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- Raymod E. Dessy:
An Introduction to Laboratory Automation: By Victor Cerda and Guillermo Ramis. Wiley Interscience, New York (1990). ISBN 0-471-61818-7, 306pp.
353-354
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Copyright © Sat May 16 23:52:17 2009
by Michael Ley (ley@uni-trier.de)
