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ORCIDComputers & Chemistry, Volume 19
Volume 19, Number 1, March 1995
- Jonathan D. Crane:
The Factorization of Buckminsterfullerene into Cyclocarbon Components. 1-9 - Piotr Paneth
:
Theoretical Calculations of Heavy-atom Isotope Effects. 11-20 - Pierre Hansen, Maolin Zheng:
Assigning a Kekulé Structure to a Conjugated Molecule. 21-25 - István Lukovits:
A Note on a Formula for the Hyper-Wiener Index of Some Trees. 27-31 - Morris Krauss:
Effective Fragment Potentials and Spectroscopy at Enzyme Active Sites. 33-38 - Constantino A. Utreras-Díaz, Jorge Ricardo Letelier:
A Variational-numerical Method to Solve the One-dimensional Wave Equation for an Arbitrary Potential. 39-43 - Krystyna Wieczorek-Ciurowa:
The Use of Optimization Techniques in the Phase Identification of Sulphation Limestone Products. 45-49 - S. Bhattacharjee:
Geometric Volume and New Refrigerants--II. Haloethanes. 51-58 - Manuel Sánchez Del Ruío, Jesus Chaboy, Ridha Djerbi:
NPI, a Code for EXAFS Data Analysis. 59-61
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 Daniel 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
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