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ORCIDComputers & Chemistry, Volume 21
Volume 21, Number 1, 1997
- Leslaw K. Bieniasz
:
ELSIM - a Problem-solving Environment for Electrochemical Kinetic Simulations. Version 3.0-solution of Governing Equations Associated with Interfacial Species, Independent of Spatial Coordinates Or in One-dimensional Space Geometry. 1-12 - András Aszódi, William R. Taylor:
Hierarchic Inertial Projection: A Fast Distance Matrix Embedding Algorithm. 13-23 - Luis Fernández Pacios:
Rendering of Ray-traced Images of Molecular Models on Personal Computers. 25-34 - Martin Cernohorský, Michal Kutý, Jaroslav Koca:
A Multidimensional Driver for Quantum Chemistry Program MOPAC. 35-44 - Czeslaw Rudowicz, Zhou Yi-Yang:
Computer Package for Microscopic Spin Hamiltonian Analysis of the 3d4and 3d5(spin S = 2) Ions at Orthorhombic and Tetragonal Symmetry Sites. 45-50 - Barbara J. Debska, Barbara Guzowska-Swider:
Knowledge Discovery in an Infrared Database. 51-59 - Ruan Fu-Chang, Chen Li, Li Xiang-Ming:
An Integrated Microcomputer System for Real-time Monitoring of Luminescent Signals From Multiple-well Disks. 61-65
Volume 21, Number 2, 1997
- William G. Bardsley, Nalli Prasad:
Using ASCII Text Files in Post-fix Notation (reverse Polish) to Define Mathematical Models and Systems of Differential Equations for Simulation and Non-linear Regression. 71-82 - Roman Wojsz, Artur P. Terzyk:
The Structural Parameters of Microporous Solid, Including Fractal Dimension, on the Basis of the Potential Theory of Adsorption - the General Solution. 83-87 - Adam Liwo, Piotr Skurski, Stanislaw Oldziej, Leszek Lankiewicz, Joanna Malicka, Wieslaw Wiczk:
A New Approach to the Resolution of the Excitation-emission Spectra of Multicomponent Systems. 89-95 - Dieter Britz:
Stability of the Backward Differentiation Formula (FIRM) Applied to Electrochemical Digital Simulation. 97-108 - Dezhao Chen, Yaqiu Chen, Shangxu Hu:
A Pattern Classification Procedure Integrating the Multivariate Statistical Analysis with Neural Networks. 109-113 - Jonathan Edwards, Greg Chatham, William Kile Glunt, Daniel McDonald, Chris Wells, Tom L. Hayden:
Sampling Properties of the Alternating Projection Distance Geometry Algorithm Applied to Unconstrained Polypeptide Chains. 115-124 - Tom E. Simos:
Accurate Computations for the Elastic Scattering Phase-shift Problem. 125-128
Volume 21, Number 3, 1997
- Adam W. Marczewski, Ko Higashitani:
Modeling and Analysis of Experimental Atomic Force Microscope Images of Hard Colloidal Particles. 129-142 - Alfonso Niño, Camelia Muñoz-Caro:
The Accurate Computation of Partition Functions in Non-rigid Molecules. 143-151 - Antoine H. C. van Kampen, Lutgarde M. C. Buydens:
Reinvestigation of a Genetic-based Classifier System: The Effectiveness of Recombination. 153-160 - K. M. Leung, F. T. Chau, P. H. Kwok, W. T. Lau:
ChemISTools: A Computer Software for Chemical Information Systems. 161-165 - Sabtcho D. Dimitrov, Dimitar I. Kamenski:
Overall Stability Constants: Estimation By Non-linear Least Squares Methods. 167-173 - Tom E. Simos, Paul Stefan Williams:
Bessel and Neumann-fitted Methods for the Numerical Solution of the Radial Schrödinger Equation. 175-179 - Andreas Kukol:
Ion Channels - analysis and Simulation Embedded in a Flexible Environment. 181-184
Volume 21, Number 4, 1997
- John C. Wootton:
Evaluating the Effectiveness of Sequence Analysis Algorithms Using Measures of Relevant Information. 191-202 - Jean-Michel Claverie, Olivier Poirot, Fabrice Lopez:
The Difficulty of Identifying Genes in Anonymous Vertebrate Sequences. 203-214 - Roderic Guigó:
Computational Gene Identification: An Open Problem. 215-222 - Stéphane Audic, Jean-Michel Claverie:
Detection of Eukaryotic Promoters Using Markov Transition Matrices. 223-227 - Mikhail A. Roytberg, Tatiana V. Astakhova, Mikhail S. Gelfand:
Combinatorial Approaches to Gene Recognition. 229-235 - Cathy H. Wu:
Artificial Neural Networks for Molecular Sequence Analysis. 237-255 - Wentian Li:
The Study of Correlation Structures of DNA Sequences: A Critical Review. 257-271
Volume 21, Number 5, 1997
- Antoine H. C. van Kampen, Mischa L. M. Beckers, Lutgarde M. C. Buydens:
A Comparative Study of the DG-OMEGA (DG), DGII, and GAT Method for the Structure Elucidation of a Methylene-acetal Linked Thymine Dinucleotide. 281-297 - Ramachandra Bhat:
Isotope Pattern Simulation in the Mass Spectrum of Multinuclear Organometallic Clusters. 299-303 - Eduardo A. Castro:
Improved Simple Protocols to Calculate Hydrocarbon Enthalpies of Formation From Ab Initio Total Energies. 305-308 - Georgi P. Vassilev, Christo T. Daiev:
Simulation of the Underground Migration of Nuclides From Radioactive Wastes. 309-313 - A. Natarajan, N. Mohankumar:
An Algorithm for the Numerical Evaluation of the Randles-Sevcik Function. 315-318 - Gyula Tasi, Fujio Mizukami, István Pálinkó:
A New Program for Effective One-electron (EHMO-ASED) Calculations. 319-325 - Tom E. Simos, G. Tougelidis:
An Explicit Eighth-order Method with Minimal Phase-lag for Accurate Computations of Eigenvalues, Resonances and Phase Shifts. 327-334 - Ruisheng Zhang, Shuhui Liu, Mancang Liu, Zhide Hu:
Neural Network-molecular Descriptors Approach to the Prediction of Properties of Alkenes. 335-341 - Jacques Gabarro-Arpa, Marc Le Bret, A. Marcouyoux:
Cadira: An Object-oriented Platform for Modelling Molecules and Analyzing Simulzations. 343-345 - Slawomir Berski, Zdzislaw Latajka:
On the Role of the Basis Set and Electron Correlation in the Description of Stacking Interactions. 347-354
Volume 21, Number 6, 1997
- Mijo Vedrina, Stribor Markovi, Marica Medi-ari, Nenad Trinajstic:
TAM: A Program for the Calculation of Topological Indices in QSPR and QSAR Studies. 355-361 - Fabio E. Penotti:
On the Effect of Potential-energy Cubic-spline Interpolation Error on Numerov-Cooley Diatomic Rovibrational Levels. 363-367 - Jerzy Szczygiel, Marek Stolarski:
Mathematical Analysis of the Depolymerization of Asphaltenes From Coal Extract. 369-375 - Mischa L. M. Beckers, Willem J. Melssen, Lutgarde M. C. Buydens:
A Self-organizing Feature Map for Clustering Nucleic Acids Application to a Data Matrix Containing A-DNA and B-DNA Dinucleotides. 377-390 - Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
The Effect of the Discretization of the Mixed Boundary Conditions on the Numerical Stability of the Crank-Nicolson Algorithm of Electrochemical Kinetic Simulations. 391-401 - Tom E. Simos, Paul Stefan Williams:
A Family of Numerov-type Exponentially Fitted Methods for the Numerical Integration of the Schrödinger Equation. 403-417 - Pavel Jungwirth, Erick Fredj, Petra Dánská, R. Benny Gerber:
Quantum Dynamics of Large Polyatomic Systems Using Classical Separable Potentials: The Computational Implementation. 419-429 - Ludovic Mouron, Gilles Roullet, Jean-Jacques Legendre, Gérard Picard:
Computational Evidence of Complexes in Structural Models of Melts Deriving From Neutron Diffraction Data. 431-435 - Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass:
13C NMR Chemical Shift Sum Prediction for Alkanes Using Neural Networks. 437-443 - Grazyna Nowak:
Approximate Reasoning of the Chemical Reactivity for Computer Simulation of Chemical Reactions. 445-451
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