Computers & Chemistry, Volume 15 (original) (raw)

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Volume 15, Number 1, 1991

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    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

Volume 15, Number 2, 1991

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    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

Volume 15, Number 3, 1991

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    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 André, 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

Volume 15, Number 4, 1991

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    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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    Juan M. de la 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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