| 241 | -- | 242 | W. Andrzej Sokalski, Morris Krauss. Preface |
| 243 | -- | 257 | Roman F. Nalewajski. Coupling Relations Between Molecular Electronic and Geometrical Degrees of Freedom in Density Functional Theory and Charge Sensitivity Analysis |
| 259 | -- | 262 | Jacek Korchowiec. Recognition of the Electrophilic and Nucleophilic Centers in Molecules Via the Radical Charge Transfer Fukui Function |
| 263 | -- | 274 | Slawomir Zelek, Jan Wasilewski, Janina R. Heldt. Density Functional Study of the S0(1Ag) and T1(a3Au) States of the Glyoxal Molecule |
| 275 | -- | 285 | Sharon E. Worthington, Morris Krauss. Effective Fragment Potentials and the Enzyme Active Site |
| 287 | -- | 294 | Gábor Náray-Szabó. Chemical Fragmentation in Quantum Mechanical Methods |
| 295 | -- | 301 | Michael S. Lee, Martin Head-Gordon. Absolute and Relative Energies From Polarized Atomic Orbital Self-consistent Field Calculations and a Second Order Correction.: Convergence with Size and Composition of the Secondary Basis |
| 303 | -- | 309 | Agnieszka Abkowicz-Bienko, Malgorzata Biczysko, Zdzislaw Latajka. Solvent Effect on Hydrogen Bonded Ammonia-hydrogen Halide Complexes: Continuum Medium Versus Cluster Models |
| 311 | -- | 324 | Giuliano Alagona, Caterina Ghio, Alessandro Agresti. A Theoretical Study on Reaction Pathways to Carbanions |
| 325 | -- | 330 | Jan Lundell, Mika Pettersson, Markku Räsänen. Computer Experiments on Xenon-containing Molecules |
| 331 | -- | 339 | Roman Osman, Mónika Fuxreiter, Nianlong Luo. Specificity of Damage Recognition and Catalysis of DNA Repair |
| 341 | -- | 349 | Antonino Famulari, Federico Moroni, Maurizio Sironi, Mario Raimondi. Interaction of Ia and IIa Group Cations with the Guanine Site in Cytosine-guanine Nucleic Acid Base Pair: An Ab Initio Hartree Fock Study in the Absence of Basis Set Superposition Error |
| 351 | -- | 357 | Noriyuki Kurita, Kinya Kobayashi. Density Functional MO Calculation for Stacked DNA Base-pairs with Backbones |
| 359 | -- | 367 | Beata W. Domagalska, Kazimiera A. Wilk, Henryk Szymusiak, Ryszard Zielinski. New Conjugated Polyenes with 1, 3-dialkyl-2-thiobarbituric Acid Moiety As Materials for Nonlinear Optics: Theoretical Calculations, Synthesis and Spectral Properties |
| 369 | -- | 380 | Henryk Szymusiak, Ryszard Zielinski, Beata W. Domagalska, Kazimiera A. Wilk. Electronic Structure and Nonlinear Optical Properties of Model Push-pull Polyenes with Modified Indanone Groups: A Theoretical Investigation |
| 381 | -- | 390 | Edyta Wozniak, Stanislaw Oldziej, Jerzy Ciarkowski. Molecular Modeling of the Catalytic Domain of Serine/threonine Phosphatase-1with the Zn2+ and Mn2+ Di-nuclear Ion Centers in the Active Site |
| 391 | -- | 404 | Hua Xu, Jannie S. J. Van Deventer. Ab Initio Calculations on the Five-membered Alumino-silicate Framework Rings Model: Implications for Dissolution in Alkaline Solutions |
| 405 | -- | 410 | Artur Góra, Ewa Broclawik, Mieczyslawa Najbar. Quantum Chemical Modeling (DFT) of Active Species on the V-W-O Catalyst Surface in Various Redox Conditions |
| 411 | -- | 420 | Ewa Broclawik, Tomasz Borowski. Characteristics of the Ligand-binding Site Interaction for a Series of Arecoline-derived Muscarinic Agonists: A Quantum Chemical Study |
| 421 | -- | 427 | Steven Trohalaki, Eric M. Gifford, Ruth Pachter. Improved QSARs for Predictive Toxicology of Halogenated Hydrocarbons |
| 429 | -- | 450 | Marek Skowronek, Irena Roterman, Leszek Konieczny, Barbara Stopa, Janina Rybarska, Barbara Piekarska, Andrzej Górecki, Marek Król. The Conformational Characteristics of Congo Red, Evans Blue and Trypan Blue |
| 451 | -- | 457 | Katarzyna Kulinska, Tadeusz Kulinski, Alexander Lyubartsev, Aatto Laaksonen, Ryszard W. Adamiak. Spatial Distribution Functions As a Tool in the Analysis of Ribonucleic Acids Hydration - Molecular Dynamics Studies |
| 459 | -- | 468 | Michal Zapalowski, Witold M. Bartczak. Structural and Dynamical Properties of Concentrated Aqueous NaOH Solutions: A Computer Simulation Study |
| 469 | -- | 482 | Witold M. Bartczak, Katarzyna Pernal. Potential Traps for an Excess Electron in Liquid Water. Geometry, Energy Distributions and Lifetime |
| 483 | -- | 488 | Bogdan Kuchta, Branka M. Ladanyi. Monte Carlo Simulations of I2- (CO2)16and I2- (N2O)16Clusters. Minimum Energy Structures and Solvation Energy |
| 489 | -- | 497 | Silvia N. Crivelli, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel, Richard Yu, Thomas M. Philip, Teresa Head-Gordon. A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure |
| 499 | -- | 510 | Krzysztof A. Olszewski, Lisa Yan, David Edwards, Tina Yeh. From Fold Recognition to Homology Modeling: An Analysis of Protein Modeling Challenges At Different Levels of Prediction Complexity |
| 511 | -- | 517 | Krzysztof Pawlowski, Leszek Rychlewski, John C. Reed, Adam Godzik. From Fold to Function Predictions: An Apoptosis Regulator Protein BID |
| 527 | -- | 532 | Krysztof T. Wojciechowski, A. Malecki. SYMTERM - Program for Modelling Chemical Processes in Non-isothermal Conditions |
| 533 | -- | 539 | A. A. C. C. Pais, Jorge Luis G. C. Pereira, José Simões Redinha. Nonlinear Regression in Parameter Estimation From Polarographic Signals |