International Journal of Quantum Chemistry Contents for Volume 73, 1999 issue No. 1, 1999 Theoretical and Computational Developments GVB-RP: A Reliable MCSCF Wave Function for Large Systems F. Faglioni and W. A. Goddard, II On the Evaluation of Spin-Orbit Coupling Matrix Elements in a Spin-Adapted Basis T. La Cour Jansen, S. Rettrup, C. R. Sarma, J. G. Snijders, and P. Palmieri Properties, Dynamics, and Electronic Structure of Atoms and Molecules An Ab Initio Study of the Structures and Energetics of CH30CI and CH3ClO J. S. Francisco On the Kinetic Stability of the SH3X Species with X = F, Cl Molecular Structure, Dynamics, and Function of Biological Systems Dielectric Relaxation of Proteins: Microscopic and Macroscopic Models T. Simonson issue No. 2, 1999 Biophysics Quarterly Proceedings of the ISQBP President's Meeting: Molecular Structure and Dynamics in Biology La Biodola, Elba (Italy), September 8-11, 1998 Guest Editors: Roman Osman, Guiliano Alagona, and Caterina Ghio Introduction R. Osman, G. Alagona, and C. Ghio G Protein-Coupled Receptor-Bioligand Interactions Modeled in a Phospholipid Bilayer C. Czaplewski, M. Pasenkiewicz-Gierula, and J. Ciarkowski Theoretical Study on Receptor-G Protein Recognition: New Insights into the Mechanism of the «1b-Adrenergic Receptor Activation F. Fanelli, C. Menziani, A. Scheer, S. Cotecchia, and P. G. De Benedetti Correlated Mutations in the HLA Class I] Molecule A. M. Nilsson, M. Wijaywardene, G. Gkoutos, K. M. Wilson, N. Fernandez, and C. A. Reynolds Homology Modeling and Ab Initio Calculations Identify a Basis for Ligand Selectivity for the PPARy Nuclear Hormone Receptor F. E. Blaney Monte Carlo Study of Ligand-Protein Binding Energy Landscapes with the Weighted Histogram Analysis Method D. Bouzida, P. A. Rejto, and G. M. Verkhivker Inhibitors of Cytochrome P450 Catalyzed Insecticide Metabolism: A Rational Approach G. M. Keserti, |. Kolossvary, and I. Székely Active-Site Dynamics of ASADH—A Bacterial Biosynthetic Enzyme A. T. Hadfield and A. J. Mulholland Computational Modeling of Catalysis and Binding in Low-Molecular-Weight Protein Tyrosine Phosphatase K. Kolmodin and J. Aqvist Serine Peptidase Catalytic Machinery: Cooperative One-Step Mechanism G. Dive and D. Dehareng Ab Initio Study of Preferential Interactions Between Aromatic Side Chains G. Alagona, C. Ghio, and S. Monti Ab Initio Investigation of the Structural and Electronic Differences Between Active-Site Models of [NiFe] and [NiFeSe] Hydrogenases L. De Gioia, P. Fantucci, B. Guigliarelli, and P. Bertrand New Aspects of H2 Activation by Nickel-lron Hydrogenase M. Pavlov, M. R. A. Blomberg, and Per E. M. Siegbahn Ab Initio Molecular Dynamics Studies of a Synthetic Biomimetic Model of Galactose Oxidase U. Rothlisberger and P. Carloni Toward an Effective and Reliable Representation of Solvent Effects in the Study of Biochemical Systems N. Rega, M. Cossi, V. Barone, C. S. Pomelli, and J. Tomasi Solute Polarization and the Design of Cobalt Complexes as Redox-Active Therapeutic Agents J. H. Wu, P. J. Winn, G. G. Ferenczy, and C. A. Reynolds Computational Approaches to the Study of Some Lanthanide (III) - Polyazamacrocyclic Chelates for Magnetic Resonance Imaging E. S. Henriques, M. Bastos, C. F. G. C. Geraldes, and J. Ramos Lineshape Analysis of Heme-Protein-Derived Radicals Based on Simulation of EPR Spectra R. Pogni, G. D. Lunga, E. Busi, and R. Basosi List of Participants issue No. 3, 1999 Theoretical and Computational Developments Fourier Transform of Spherical Laguerre Gaussian Functions and Its Application in Molecular Integrals L.-¥. C. Chiu and M. Moharerrzadeh Properties, Dynamics, and Electronic Structure of Atoms and Molecules Spectroscopic and Theoretical Study of Vibrational Spectra of Hydrogen-Bonded Tropolone M. J. Wojcik, M. Boczar, and M. Stoma Algebraic Expressions of Irreducible Bases for Molecules C29H20, Ceo, and C2uo J.-Q. Chen, X.-J. Xin, P-D. Fan, and J.-L. Ping High Level of Ab Initio and Density Functional Theory Evaluation of the C—O Bond Dissociation Energies in the Dimethyl Ether Anion B. S. Jursic Depopulation of Low-Rydberg Na Atom in Collisions with Rare Gases: A Molecular-State Treatment A. Kumar, B. C. Saha, A. A. Khan, V. Kumar, S. K. Verma, and K. K. Prasad Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters Theoretical Study of the Au-Ethylene Interaction F. Mendizabal issue No. 4, 1999 Theoretical and Computational Developments Bound States of the Coupled-Channel Schrédinger Equation: General Eigenvalue Function K. Fakhreddine, H. Kobeissi, and M. Korek New Translation Method for STOs and Its Application to Calculation of Overlap Integrals V. Magnasco, A. Rapallo, and M. Casanova Adaptation of One-Electron Basis Sets to Spatial Confinements J. Planelles, J. Karwowski, and W. Jaskolski Properties, Dynamics, and Electronic Structure of Atoms and Molecules Theoretical Study of Single-Bonded Nitrogen Cluster-Type Molecules C. Chen and S.-F. Shyu Computational Study of Structures and Proton Transfer in Hydrogen-Bonded Ammonia Complexes Using Semiempirical Valence-Bond Approach Y¥. Wang and J. R. Gunn Favorable Performance of the DFT Methods in Predicting the Minimum-Energy Structure of the Lowest Triplet State of WF, M. Gutowski Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters Convergence from Clusters to the Bulk Solid: Ab Initio Calculations of (MgO), (x = 2-16) Clusters X. Lu, X. Xu, N. Wang, and Q. Zhang Book Review Exploring Aspects of Computational Chemistry. By J.-M. Andre, D. H. Mosley, M.-C. Andre, B. Champagne, E. Clementi, J. G. Fripiat, L. Leherte, L. Pisani, D. P. Vercauteren, and M. Vracko D. A. Micha issue No. 5, 1999 Theoretical and Computational Developments Graphical Approach to Correlations in High-Spin Systems C. R. Sarma, D. K. Ghosh, and C. Y. Kadolkar Diagrammatic Formulation of the Second-Order Many-Body Multipartitioning Pertubation Theory - A. Zaitsevskii and R. Cimiraglia Multicenter Integrals over Polarization Potential Operators Properties, Dynamics, and Electronic Structure of Atoms and Molecules Theoretical Study of Reactions Between AIH('L) and HF Molecule X.-Y. Chen, T. Wu, Q. Ju, J. Ma, and G.-Z. Ju Quantum Wave Packet Study of O('D) + HCi(v) > CIO(V) + H Reaction N. Bulut, A. Yildiz, F.G égtas, and S. Akpinar Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters Calculation of Chemical Bond Parameters in La;-,Ca,CrO3 (0.0 < x < 0.3) Z. J. Wu and S. Y¥. Zhang Quantum Crystallography Applied to Crystalline Maleic Anhydride L. Huang, L. Massa, and J. Karle Hybrid Density Functional Theory Study of Hydrogen Cluster Aromaticity by Computing Their Relative Energies and Magnetic Properties B. S. Jursic issue No. 6, 1999 Theoretical and Computational Developments Integral Evaluation in the Case of a Helium Atom Positioned Off-Center in a Spherical Box P. G. Whitkop Modeling Quantum Dynamics of Photodetachment from Closed-Shell Anions: Static versus Fluctuating Well-Depth Models C. K. Mondal, P. Chaudhury, and S. P. Bhattacharyya High Algebraic Order Explicit Methods with Reduced Phase-Lag for an Efficient Solution of the Schrédinger Equation T. E. Simos WKB and MAF Quantization Rules for Spatially Confined Quantum Mechanical Systems A. Sinha and R. Roychoudhury Properties, Dynamics, and Electronic Structure of Atoms and Molecules Theoretical Study on the Structures and Electron Spectra of CeoMi2 (M = Li, Na, Be) A. Tang, Z. Shang, Q. Teng, Y, Pan, Z. Cai, X. Zhao, and J. Feng Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters Effect of Doping on the Ground-State Spin of Stacked Organometallic Ferromagnets V. O. Cheranovskii, E. V. Ezerskaya, O. A. Zhikol, A. Kinal, and H. O. Pamuk Erratum Improved Upper Bounds for the Atomic lonization Potential J. C. Angulo and E. Romera Volume Title Page Author Index Subject Index Volume Table of Contents SgPeotGeo 4s R seti l Oaye