Volume 19,
Number 1,
March 1995
Volume 19,
Number 2,
June 1995
- Derek Goode, M. James C. Crabbe:
Modelling Molecular Stability in Gamma B Crystallin.
65-74
- William G. Bardsley, N. A. J. Bukhari, Mark W. J. Ferguson, Jose Antonio Cachaza, Francisco Javier Burguillo Muñoz:
Evaluation of Model Discrimination, Parameter Estimation and Goodness of Fit in Nonlinear Regression Problems By Test Statistics Distributions.
75-84
- Juan Miguel Campanario:
Automatic `balancing' of Chemical Equations.
85-90
- Edward S. Blurock:
Automatic Learning of Chemical Concepts: Research Octane Number and Molecular Substructures.
91-99
- Musiri M. Balakrishnarajan, Ponnambalam Venuvanalingam:
A Fast Graph Traversal Algorithm for the Computer Enumeration of P-V Paths of Benzenoid Graphs.
101-105
- Pu Zhengcai, Su Mianzhen, Ruan Shenkang:
Thermoluminescence of M2B5O9X: Eu2+ and Its Kinetic Analysis.
107-112
- Esteban P. Isoardi, Dora A. Barbiric, Gustavo D. Barrera:
Quasiharmonic Lattice Dynamics of Body Centred Cubic Metals.
113-120
- Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
Numerical Stability of Finite Difference Algorithms for Electrochemical Kinetic Simulations: Matrix Stability Analysis of the Classic Explicit, Fully Implicit and Crank-Nicolson Methods and Typical Problems Involving Mixed Boundary Conditions.
121-135
- M. Pilar García Armada:
A Program for Calculation and Graphic Representation of Conditional Constants - I. Complex Formation Constants.
137-139
- Jean Musso, Yoshitaka Beppu:
NAMOD_CRYST: Version for Crystallography from NAMOD Computer Program for Drawing Ball-and-stick Molecular Models.
141-142
- Roman Wojsz, Ryszard Mikulski:
A Microcomputer Program for the Determination of the Micropores Distribution Functions.
143-144
Volume 19,
Number 3,
September 1995
- Jan W. Andzelm, T. Nguyen Dzung, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler:
Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid.
145-154
- Piotr Bala, Palo Grochowski, Bogdan Lesyng, James Andrew McCammon:
Quantum-classical Molecular Dynamics and Its Computer Implementation.
155-160
- Curt M. Breneman, Tracy R. Thompson, Marlon Rhem, Mei Dung:
Electron Density Modeling of Large Systems Using the Transferable Atom Equivalent Method.
161-179
- Henryk Chojnacki, Jan W. Andzelm, T. Nguyen Dzung, W. Andrzej Sokalski:
Preliminary Density Functional Calculations on the Formic Acid Dimer.
181-187
- Andrew P. Jaworski, A. Degórski:
A Theoretical Study of the Photoinduced Intramolecular Proton Transfer in 2-(2'-hydroxyphenyl)-imidazoline.
189-197
- Morris Krauss:
Effective Fragment Potentials and Spectroscopy at Enzyme Active Sites.
199-204
- Bogdan Kuchta, Richard D. Etters:
Free Energy Computer Simulation in Solid State Chemistry.
205-208
- Alfred H. Lowrey, Christopher J. Cramer, Joseph J. Urban, George R. Famini:
Quantum Chemical Descriptors for Linear Solvation Energy Relationships.
209-215
- Roman F. Nalewajski, Jacek Korchowiec:
Use of Charge Sensitivity Analysis in Testing Adequacy of Cluster Representations of Catalytic Active Sites.
217-230
- Piotr Paneth:
Theoretical Calculations of Heavy-atom Isotope Effects.
231-240
- David Pérahia, Liliane Mouawad:
Computation of Low-frequency Normal Modes in Macromolecules: Improvements to the Method of Diagonalization in a Mixed Basis and Application to Hemoglobin.
241-245
- Irena Roterman, Leszek Konieczny:
Geometrical Analysis of Structural Changes in Immunoglobulin Domains' Transition From Native to Molten State.
247-252
- Witold R. Rudnicki, Bogdan Lesyng:
Applicability of Commonly Used Atom-atom Type Potential Energy Functions in Structural Analysis of Nucleic Acids. the Role of Electrostatic Interactions.
253-258
- Krzysztof Strasburger:
A General Program to Calculate Moments of the Electron Density Distribution and Multipolar Interactions.
259-261
- Cornelius Arendt, Gerhard Hägele:
The Photo_T-concept: Hard- and Software Combination for the Determination of Macroscopic and Microscopic Dissociation Constants.
263-268
- Barbara J. Debska:
Scannet - A Spectroscopic Multimethod System for Computer-assisted Structural Identification.
269-275
- Rainer Fuhler, Thomas Lenzen, Gerhard Hägele:
SpinA-AT and DNMR-SIM--two New PC-programs for Analysis and Simulation of NMR Spectra.
277-282
- Gerhard Hägele, Rainer Fuhler, Hans Wolfgang Höffken, Thomas Lenzen, Robert Spiske, Ursula Weber:
Novel PC-program-systems for Efficient Analysis; Simulation and Iteration of High-resolution 1-D NMR Spectra.
283-285
- J. Ollig, Gerhard Hägele:
NMR-controlled Titrations of Phosphorus Containing Acids and Bases.
287-294
- Adam W. Marczewski:
Computer Driven Apparatus for Adsorption Measurements.
295-298
- Wiestawa B. Mroczyk, Krzysztof M. Michalski:
Quantitative and Qualitative Analyses in Near Infrared Analysis of Basic Compounds in Sugar Beet Leaf.
299-301
- Ryszard Radomski, Maria Radomska, Marek Dankowski, Krystyna Szajowska, Zdzislaw Wisialski:
Microcomputer-controlled Electrochemical Universal Meter.
303-323
- Jacek Szubiakowski, Wieslaw Nowak, Aleksander Balter, Andrzej A. Kowalczyk:
Computer-assisted Analysis of Rotational Diffusion Fluorescence Experiments.
325-330
- Jaroslaw Tomczak, Jerzy P. Hawranek:
An Object-oriented Approach to the Calculation of the Inverse Kinetic Energy Matrix.
331-335
- G. C. Wycisk, Jerzy P. Hawranek:
Optimization of Spectral Band Envelopes with the Use of Variable Metric Methods.
337-342
Volume 19,
Number 4,
December 1995
- M. James C. Crabbe, Derek Goode:
Protein Folds and Functional Similarity; the Greek Key/immunoglobulin Fold.
343-349
- Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
Numerical Stability of Finite Difference Algorithms for Electrochemical Kinetic Simulations. Matrix Stability Analysis of the Classic Explicit, Fully Implicit and Crank-Nicolson Methods, Extended to the 3- and 4-point Gradient Approximation at the Electrodes.
351-355
- Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
Numerical Stability of the Saul'yev Finite Difference Algorithms for Electrochemical Kinetic Simulations: Matrix Stability Analysis for an Example Problem Involving Mixed Boundary Conditions.
357-370
- Alfonso Niño, Camelia Muñoz-Caro:
Recursive Computation of Hamiltonian Matrix Elements Using Harmonic Oscillator Eigenfunctions: Application to the Inversion of Ammonia and to the Methyl Torsion + Aldehydic Hydrogen Wagging of Acetaldehyde.
371-378
- Jon Brunvoll, Bjørg N. Cyvin, Egil Brendsdal, Sven J. Cyvin:
Computerized Enumeration of Staggered Alkane Conformers.
379-388
- Kin Y. Tam, F. T. Chau:
Applications of the Terminate and Stay Resident Programming Technique for Enhancing Chemical Measurements.
389-393
- Wolfgang Linert, Franz Renz, Klaus Kleestorfer, István Lukovits:
An Algorithm for the Computation of the Hyper-wiener Index for the Characterization and Discrimination of Branched Acyclic Molecules.
395-401
- Laurence Tribe, R. M. Fracchia, Jorge A. O. Bruno, Alicia Batana:
Pressure Dependence of the Transverse Optical Mode Grüneisen Parameter of Crystals.
403-408
- Jurriaan Huskens, Herman Van Bekkum, Joop A. Peters:
A Convenient Spreadsheet Approach to the Calculation of Stability Constants and the Simulation of Kinetics.
409-415
- Javier Ruiz, Margarita Martín Muñoz:
Application of the Truncated Singular Value Decomposition Method to the Obtention of Rovibrational Population Distributions From Electronic Spectra of Diatomic Molecules.
417-431
- Huang Weiguang, Brynn Hibbert:
Program Polar 1: Simulator of Voltammograms.
433
- Huang Weiguang, Brynn Hibbert:
Program Seppeak 1.1: Separator of Overlapping Peaks.
435
- Peter Senn:
The Computation of RKR Potential Energy Curves of Diatomic Molecules Using Mathematica.
437-439
Copyright © Mon Dec 21 22:00:21 2009
by Michael Ley (ley@uni-trier.de)
