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ORCIDComputers & Chemistry, Volume 15
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 - Lalitha Suryanarayana, G. V. R. Chandramouli, Periyakarupan T. Manoharan:
Calculation of Charges from Photoelectron Spectra. 11-15 - C. Muller, Gérard Scacchi, Guy-Marie Côme:
A Topological Method for Determining the External Symmetry Number of Molecules. 17-27 - Miguel A. Raso
, José Tortajada, Fernando Acción:
A General Fitting Program for Resolution of Complex Profiles - II. Automatic Baseline Correction. 29-35 - Michael L. Connolly:
Molecular Interstitial Skeleton. 37-45 - Jan K. Labanowski, Ioan Motoc, Richard A. Dammkoehler:
The Physical Meaning of Topological Indices. 47-53 - Michael V. Mirkin, A. P. Nilov:
Modification of the Huber Method for Solving Integral Equations on a Non-uniform Grid. 55-58 - John F. Ogilvie:
General Linear Regression Analysis - Application to the Electric Dipole-moment Function of HCl. 59-72 - 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 - Michael J. Mitchell, James Andrew McCammon:
Vector Optimization of Amber 3.0On the NEC SX-2/400Supercomputer. 79-85 - M. T. Oms, R. Forteza, Víctor Cerdà, F. García-Sánchez, Ana Luisa Ramos:
Fluoropack: A Program Package for Automatic Fluorimetric Measurements. 87-90 - Gyula Dömötör, Miklós I. Bán:
Program for Orientating Crystal Surfaces. 91-92 - Peter Senn:
Determination of the Position of an Atom in Space from Three Interatomic Distances. 93-94 - 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
- 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 - Alf Dengler, Ivar Ugi:
A Central Atom Based Algorithm and Computer Program for Substructure Search. 103-107 - Janusz Gawlowski, Krzysztof Franaszczuk, Miroslaw Jaskiewicz, Jan Niedzielski:
Modernization of the MX-1321Mass-spectrometer: a New Information System for GC/MS Analysis. 109-113 - Wynand S. Verwoerd, V. Nolting:
An Improved Molecular Orbital Localization Scheme. 115-119 - Jeroen Van Westrenen, Peter L. Khizhnyak, Gregory R. Choppin:
Speciation of Complexes By Lotus 1-2-3. 121-125 - Ján Mikulás Lisý, A. Cholvadová, B. Drobná:
Least Squares Analysis - Propagation of Random Errors and Newton-Raphson Iterative Formula. 127-134 - 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 - János Lejtovicz:
A Computer Program for the Deficiency Zero and Deficiency One Theorems. 143-147 - Claudimir Lucio do Lago, Concetta Kascheres:
New Method of Isotope Pattern Analysis. 149-155 - Kenneth J. Tupper, Richard W. Counts, Joseph J. Gajewski:
Geometry Optimization Within a Modified Extended Hückel Formalism: Modifications to the ASED Program. 157-160 - 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 - Michael V. Mirkin:
Computer Modeling 3-D Nucleation and Growth. 169-174 - 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
- Alicia Batana, Celia Finazzi De Andrade, Inés Gomez:
Grüneisen Parameters of a Hexagonal Close-packed Lattice. 179-183 - Roy T. Ing:
Molly - A Language for Typesetting Molecular Structure Diagrams. 185-201 - Shridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava:
Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization. 203-206 - 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 - 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 - Alicia Batana, Jorge A. O. Bruno:
Calculation of the Effective Charge of Crystals and Its Volume Dependence. 225-233 - José Miguel Rodríguez Mellado:
A Convolution Algorithm for Linear-sweep Voltammetric Data At Unequally Spaced Times. 235-236 - 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 - DeLos F. DeTar:
PCs for Chemists: Edited By J. Zupan. Elsevier, Amsterdam, 1990, ISBN 0-444-88623-0; 290pp. 238 - 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 - Minoru Hirota, Kazuhisa Sakakibara, Tamiki Komatsuzaki, Ikuo Akai:
A New Steric Substituent Constant S Based on Molecular Mechanics Calculations. 241-248 - Kim Palmö, Lars-Olof Pietilä, Samuel Krimm:
Conversion of Ab-initio Force Fields and Structures to Molecular Mechanics Energy Functions. 249-250 - Tamar Schlick:
New Approaches to Potential Energy Minimization and Molecular Dynamics Algorithms. 251-260 - 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 - 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 - Jim D. Pulfer:
Numerical Modelling of the Action of Acetolactate Synthase Isozyme II Using Simplex Optimization. 287-292
Volume 15, Number 4, 1991
- Luca Baumer, Giordano Sala, Guido Sello:
Ring Perception in Organic Structures: a New Algorithm for Finding SSSR. 293-299 - Fiorino Humbert, Alain Retournard, Jean Brondeau, Daniel Canet:
Fast Bidirectional NMR Data Transfer Between the Bruker Aspect 3000and a Personal Computer. 301-305 - Luis Angel Berrueta, Luis Angel Fernandez, Fornés Vicente:
Fluorim: a Computer Program for the Automated Data Collection and Treatment Using Commercial Spectrofluorimeters. 307-312 - Xiang Xiong, Yu-Zhen Zhu, Xin Zhou:
A Simple Microcomputer-controlled Instrumental System for Kinetic Analyses and Determinations. 313-317 - S. Bhattacharjee, A. S. Rao, Purnendu K. Dasgupta:
A New Index for Molecular Property Correlation in Halomethanes. 319-322 - 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 - W. F. Cooper, Wiley Lyle Parker:
An Inexpensive Personal Computer Based Photon Counter. 333-336 - C. Muller, Gérard Scacchi, Guy-Marie Côme:
A Compiler for a Linear Chemical Notation. 337-342 - Peter Senn:
Accurate and Efficient Computation of -functions with Complex Arguments. 343-345 - Hanna Mazurkiewicz-Lazowska, Piotr Paneth:
Numerical Evaluation of the Time-dependence of Concentrations, Rates and Kinetic Isotope Effects. 347-349 - 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 - 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 - 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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