Table Of Content

International Journal of Quantum Chemistry Author Index—Volume 73 Akpinar, S. See Bulut, N., 425 Casanova, M. See Magnasco, V., De Gioia, L. Alagona, G. 333 —; Fantucci, P.; Guigliarelli, B.; —; Ghio, C.; Monti, S.: Ab Initio Chaudhury, P. See Mondal, Bertrand, P.: Ab Initio Inves- Study of Preferential Interac- C. K., 469 tigation of the Structural and tions Between Aromatic Side Chen, C. Electronic Differences Be- Chains, 175 —; Shyu, S.-F.: Theoretical Study tween Active-Site Models of See Osman, R., 59 of Single-Bonded Nitrogen [NiFe] and [NiFeSe] Hydrog- Angulo, J. C. Cluster-Type Molecules, 349 enases, 187 —; Romera, E.: Erratum to “‘Im- Chen, J.-Q. Dehareng, D. See Dive, G., 161 proved Upper Bounds for the —; Xin, X.-J.; Fan, P.-D.; Ping, Della Lunga, G. See Pogni, R., Atomic Ionization Potential,” J.-L.: Algebraic Expressions of 249 511 Irreducible Bases for Dive, G. Aqvist, J. See Kolmodin, K., 147 Molecules C,)H4 ), Ceo, and —; Dehareng, D.: Serine Pepti- Cos91 283 dase Catalytic Machinery: Barone, V. See Rega, N., 219 Chen, X.-Y. Cooperative One-Step Mecha- Basosi, R. See Pogni, R., 249 —; Wu, T.; Ju, Q.; Ma, J.; Ju, nism, 161 Bastos, M. See Henriques, E. S., G.-Z.: Theoretical Study of 237 Reactions Between AIH('S) Bertrand, P. See De Gioia, L., 187 and HF Molecule, 417 Ezerskaya, E. V. See Chera- Bhattacharyya, S. P. See Mondal, Cheranovskii, V. O. novskii, V. O., 511 C. K., 469 —; Ezerskaya, E. V.; Zhikol, Blaney, F. E. O. A.; Kinal, A.; Pamuk, Faglioni, F. Homology Modelling and Ab Ini- H. O.: Effect of Doping on the Goddard III, W. A.: GVB-RP: A tio Calculations Identify a Ba- Ground-State Spin of Stacked Reliable MCSCF Wave Func- sis for Ligand Selectivity for Organometallic Ferromag- tion for Large Systems, 1 the PPARy Nuclear Hor- nets, 511 Fakhreddine, K. mone Receptor, 97 Chiu, L-¥: €. —; Kobeissi, H.; Korek, M.: Blomberg, M. R. A. See Pavlov, —; Moharerrzadeh, M.: Fourier Bound States of the M., 197 Transform of Spherical La- Coupled-Channel Schrodin- Boczar, M. See Wojcik, M. J., 275 guerre Gaussian Functions ger Equation: General Eigen- Bouzida, D. and Its Application in Molec- value Function, 325 —; Rejto, P. A.; Verkhivker, ular Integrals, 265 Fan, P.-D. See Chen, J.-Q., 283 G. M.: Monte Carlo Study of Ciarkowski, J. See Czaplewski, Ligand-Protein Binding En- Gl Fanelli, F. ergy Landscapes with —; Menziani, C.; Scheer, A.; Cimiraglia, R. See Zaitsevskii, A., Weighted Histogram Analy- 395 Cotecchia, S.; De Benedetti, P. G.: Theoretical Study on sis Method, 113 Cossi, M. See Rega, N., 219 Receptor—G Protein Recogni- Bulut, N. Cotecchia, S. See Fanelli, F., 71 tion: New Insights into the —; Yildiz, A.; Gogtas, F.; Czaplewski, C. Mechanism of the alb- Akpinar, S.: Quantum Wave —; Pasenkiewicz-Gierual, M.; Adrenergic Receptor Activa- Packet Study of O('D) + Ciarkowski, J.: G Protein- HCl(v) — ClO(v') + H Reac- tion, 71 Coupled Receptor-Bioligand tion, 425 Interactions Modeled ina Fantucci, P. See De Gioia, L., 187 Feng, J. See Tang, A., 505 Busi, E. See Pogni, R., 249 Phospholipid Bilayer, 61 Ferenczy, G. G. See Wu, P. H., Cai, Z. See Tang, A., 505 229 Carloni, P. See Rothlisberger, U., De Benedetti, P. G. See Fanelli, Fernandez, N. See Nilsson, A. M., 209 Po vAl 85 International Journal of Quantum Chemistry, Vol. 73, pp. 523-525 (1999) 524 AUTHOR INDEX Francisco, J. S. ter Aromaticity by Comput- STOs and Its Application to An Ab Initio Study of the Struc- ing Their Relative Energies Calculation of Overlap Inte- tures and Energetics of and Magnetic Properties, 451 grals, 333 CHeOC Land CH-CIO). 29 Massa, L. See Huang, L., 439 Kadolkar, C. Y. See Sarma, C. R., Mendizabal, F. Geraldes, C. F. G. C. See Hen- 389 Theoretical Study of the Au-Eth- riques, E. S., 237 Karle, J. See Huang, L., 439 ylene Interaction, 317 Ghio, C. See Alagona, G., 175 Karwowski, J. See Planelles, J., Menziani, C. See Fanelli, F., 71 See Osman, R., 59 341 Micha, D. A. Ghosh, D. K. See Sarma, C. R., Keseru, G. M. Review of Exploring Aspects of —; Kolossvary, I.; Székely, I.: In- 389 Computational Chemistry, by hibitors of Cytochrome P450 Gkoutos, G. See Nilsson, A. M., J-M. Andre, D. H. Mosley, 85 Catalyzed Insecticide M-C. Andre, B. Champagne, Metabolism: A Rational Ap- Goddard III, W. A. See Faglioni, E. Clementi, J. G. Fripiat, proach, 123 F., 1 L. Leherte, L. Pisani, D. P. Gogtas, F. See Bulut, N., 425 Khan, A. A. See Kumar, A., 307 Vercauteren, and M. Vracko, Guigliarelli, B. See De Gioia, L., Kinal, A. See Cheranovskii, 387 ¥: ©. 51 187 Moc, J. Gunn, J. R. See Wang, Y., 357 Kobeissi, H. See Fakhreddine, K., On the Kinetic Stability of the 325 Gutowski, M. SH,;X Species with X = F, Cl, Kolmodin, K. Favorable Performance of the 37 —; Aqvist, J.: Computational DFT Methods in Predicting Moharerrzadeh, M. See Chiu, Modeling of Catalysis and the Minimum-Energy Sruc- L=Y¥o@. 265 Binding in Low-Molecular- ture of the Lowest Triplet Mondal, C. K. Weight Protein Tyrosine State of WF,, 369 —; Chaudhury, P.; Bhat- Phosphatase, 147 tacharyya, S. P.: Modeling Kolossvary, I. See Keserti, G. M., Hadfield, A. T. Quantum Dynamics of Pho- 123 —; Mulholland, A. J.: Active-Site todetachment from Closed- Dynamics of AAADH—A Korek, M. See Fakhreddine, K., Shell Anions: Static versus 325 Bacterial Biosynethetic En- Fluctuating Well-Depth Mod- zyme, 137 Kumar, A. els, 469 —; Saha, B. C.; Khan, A. A.; Ku- Henriques, E. S. Monti, S. See Alagona, G., 175 mar, V.; Verma, S. K.; Prasad, —; Bastos, M.; Geraldes, C. F. G. Mulholland, A. J. See Hadfield, K. K.: Depopulation of Low- C.; Ramos, M. J.: Computa- ALT, 137 Rydberg Na Atom in Colli- tional Approaches to the sions with Rare Gases: A Study of Some Lanthanide Molecular-State Treatment, Nilsson, A. M. (II)—Polyazamacrocyclic 307 —; Wijaywardene, M.; Gkoutos, Chelates for Magnetic Reso- Kumar, V. See Kumar, A., 307 G.; Wilson, K. M.; Fernandez, nance Imaging, 237 N.; Reynolds, C. A.: Corre- Huang, L. La Cour Jansen, T. lated Mutations in the HLA —; Massa, L.; Karle, J.: Quantum —; Rettrup, S.; Sarma, C. R.; Snij- Class II Molecule, 85 Crystallography Applied to ders, J. G.; Palmieri, P.: On Crystalline Maleic Anhy- the Evaluation of Spin-Orbit dride, 439 Osman, R. Coupling Matrix Elements in —; Alagona, G.; Ghio, C.: Intro- a Spin-Adapted Basis, 23 Jaskolski, W. See Planelles, J., 341 Lu, X. duction to Proceedings of the ISQBP President’s Meeting: Ju, G.-Z. See Chen, X.-Y., 417 —; Xu, X.; Wang, N.; Zhang, Q.: Molecular Structure and Dy- Ju, Q. See Chen, X.-Y., 417 Convergence from Clusters to namics in Biology (Biophysics Jursic, B. S. the Bulk Solid: Ab Initio Cal- Quarterly), 59 High Level of Ab Initio and Den- culations of (MgO), (x = 2 sity Functional Theory Evalu- — 16) Clusters, 377 tion of the C—O Bond Disso- Palmieri, P. See La Cour Jansen, ciation Energies in the Ma, J. See Chen, X.-Y., 417 T,23 Dimethyl Ether Anion, 299 Magnasco, V. Pamuk, H. O. See Cheranovskii, Hybrid Density Functional The- —; Rapallo, A.; Casanova, M.: 7. 3 ory Study of Hydrogen Clus- New Translation Method for Pan, Y. See Tang, A., 505 AUTHOR INDEX Pasenkiewicz-Gierula, M. See lations in High-Spin Systems, Study of Structures and Pro- Czaplewski, C., 61 389 ton Transfer in Hydrogen- Pavlov, M. See La Cour Jansen, T., 23 Bonded Ammonia Complexes —; Blomberg, M. R. A.; Sieg- Scheer, A. See Fanelli, F., 71 Using Semiempirical bahn, P. E. M.: New Aspects Shang, Z. See Tang, A., 505 Valence-Bond Approach, 357 of H, Activation by Nickel- Shyu, S.-F. See Chen, C., 349 Whitkop, P. G. Iron Hydrogenase, 197 Siegbahn, P. E. M. See Pavlov, Integral Evaluation in the Case of Ping, J.-L. See Chen, J.-Q., 283 M., 197 a Helium Atom Positioned Planelles, J. Simonson, T. Off-Center in a Spherical Box, —; Karwowski, J.; Jaskolski, W.: Dielectric Relaxation in Proteins: 459 Adaptation of One-Electron Microscopic and Macroscopic Wijaywardene, M. See Nilsson, Basis Sets to Spatial Confine- Models, 45 A. M., 85 ments, 341 Simos, T. E. Wilson, K. M. See Nilsson, Pogni, R. High Algebraic Order Explicit A. M., 85 —; Della Lunga, G.; Busi, E.; Ba- Methods with Reduced Winn, P. J. See Wu, P. H., 229 sosi, R.: Lineshape Analysis Phase-Lag for an Efficient So- Wojcik, M. J. of Heme-Protein-Derived lution of the Schrodinger —; Boczar, M.; Stoma, M.: Spec- Radicals Based on Simulation Equation, 479 troscopic and Theoretical of EPR Spectra, 249 Sinha, A. Study of Vibrational Spectra of Hydrogen-Bonded Pomelli, C. S. See Rega, N., 219 —; Roychoudhury, R.: WKB and Tropolone, 275 Prasad, K. K. See Kumar, A., 307 MAF Quantization Rules for Spatially Confined Quantum Wu, J. H. Ramos, M. J. See Henriques, Mechanical Systems, 497 —; Winn, P. J.; Ferenczy, G. G.; fee Smit, M. J. Reynolds, C. A.: Solute Polar- Rapallo, A. See Magnasco, V., 333 Multicenter Integrals over Polar- ization and the Design of Cobalt Complexes as Redox- Rega, N. ization Potential Operators, Active Therapeutic Agents, —; Cossi, M.; Barone, V.; Pomelli, 403 229 C. S.; Tomasi, J.: Toward an Snijders, J. G. See La Cour Effective and Reliable Repre- Jansen, T., 23 Wu, T. See Chen, X.-Y., 417 sentation of Solvent Effects in Stoma, M. See Wojcik, M. J., 275 Wu, Z. J. the Study of Biochemical Sys- Székely, I. See Keserti, G. M., 123 —; Zhang, S. Y.: Calculation of Chemical Bond Parameters in tems, 219 La,_,Ca,CrO,; (0.0 <x < Rejto, P. A. See Bouzida, D., 113 Tang, A. 0.3), 433 Rettrup, S. See La Cour Jansen, —; Shang, Z.; Teng, Q.; Pan, Y.; Ty2 Cai, Z.; Zhao, X.; Feng, J.: Xin, X.-J. See Chen, J.-Q., 283 Reynolds, C. A. See Nilsson, Theoretical Study of the Xu, X. See Lu, X., 377 A. M., 85 Structures and Electron Spec- See Wu, P. H., 229 tra of C,9M,, (M = Li, Na, Yildiz, A. See Bulut, N., 425 Rothlisberger, U. Be), 505 —; Carloni, P.: Ab Initio Molecu- Teng, Q. See Tang, A., 505 Zaitsevskii, A. lar Dynamics Studies of a —~; Cimiraglia, R.: Diagrammatic Tomasi, J. See Rega, N., 219 Synthetic Biomimetic Model Formulation of the Second- of Galactose Oxidase, 209 Order Many-Body Multiparti- Roychoudhury, R. See Sinha, A., Verkhivker, G. M. See Bouzida, tioning Perturbation Theory, 497 D., 113 395 Verma, S. K. See Kumar, A., 307 Zhang, Q. See Lu, X., 377 Saha, B. C. See Kumar, A., 307 Zhang, S. Y. See Wu, Z. J., 433 Sarma, C. R. Wang, N. See Lu, X., 377 Zhao, X. See Tang, A., 505 —; Ghosh, D. K.; Kadolkar, C. Y.: Wang, Y. Zhikol, O. A. See Cheranovskii, Graphical Approach to Corre- —; Gunn, J. R.: Computational V.O., 511 International Journal of Quantum Chemistry Subject Index—Volume 73 Ab initio, 1, 187, 209, 369 Correlated mutation analysis, 85 H, and HX elimination reactions, Ab initio calculations, 97, 317, Coupled differential equations, 37 377, 417 479 HF molecule, 417 Ab initio study, 161 Coupled Schrodinger equation, Heat of formation, 29 Acylation mechanism, 161 325 Helium atom, 459 Adrenergic receptors, 71 CP corrections, 175 Heme proteins, 249 AIH(Y), 417 Crystal structure, 137 High spin systems, 389 AMBER 4.1, 61 Crystalline state, 439 Homology modeling, 71, 97 Ammonia, 357 Cut-off function, 459 H,O,, 249 Aromaticity, 451 Cytochrome P450, 123 Hydration, 229 Aspartate semialdehyde dehy- Hydrogen bond, 357 drogenase, 137 Density functional, 229 Hydrogen-bonded tropolone, 275 Atomic coordinates, 439 Density functional theory, 197, Hydrogen clusters, 451 299 Density functional theory (DFT), Impact parameter formalism, 307 Basis set, 307, 341 369 Integral evaluation, 459 Basis set ab initio, 299 DFT, 451 Intensity dependence of photode- Basis set generating potential, 341 Dimers, 85 tachment rate, 469 B-lactamases, 161 Dimethyl ether anion, 299 Intermolecular interactions, 175 Binding energy landscapes, 113 Dispersion contribution, 175 Biological macromolecules, 219 Jahn-Teller distortion, 505 Docking, 71 Biomimetic models, 209 BSSE, 175 Domain interfaces, 85 Kinetic partitioning mechanism, B3LYP /6-31G**, 349 113 e vibrational mode, 369 Kinetic stability, 37 Eigenvalue function, 325 Ceo, 505 Electron correlation problem, 395 LA,_ ,Ca,CrO,, 433 Canonical functions, 325 Electrostatic potential, 71 Lanthanide chelates, 237 Cartesian Gaussians, 403 Empirical valence bond method, Ligand-protein docking, Catalysis, 137 147 Linear response, 45 C29 39, Co, Cayo, 283 Enzyme, 137 Long-range interaction, 403 CH, ClO, 29 Enzyme catalysis, 147 Low-Rydberg Na, 307 CH,OCI, 29 EPR, 249 Chemical bond parameters, 433 Magnesium oxide, 377 Cluster modeling, 377 Finite differences, 479 Magnetic properties, 451 Cluster-surface analogy, 377 Fluctuating well-depth models, Major histocompatibility receptor C—O bond breaking, 299 469 class II, 85 Computational chemistry, 1 Force-field parameters, 237 Many-body diagrams, 395 Computer simulation, 249 Fourier transform convolution MCSCF, 1 Configuration interaction matrix theorem, 265 Mechanism of action, 123 elements, 23 Free energy perturbation, 147 Methylenedioxypheny] in- Configuration state, 389 Fullerene molecule, 283 hibitors, 123 Confined quantum system, 459 MO calculations, 123 Confined systems, 497 G proteins, 71 Model [NiFe] and [NiFeSe] hy- Continuum electrostatics, 45 Galactose oxidase, 209 drogenase active sites, 187 Convergence, 333 Gold-ethylene interaction, 317 Model compounds, 187 Coordination compounds, 187 Ground state, 511 Molecular dynamics, 45, 61, 71, Core polarization potential, 403 GVB, 1 147, 209 International Journal of Quantum Chemistry, Vol. 73, pp. 527-528 (1999) 528 SUBJECT INDEX Molecular dynamics simulation, Polarizable continuum model Stacking interactions, 175 137 (PCM), 219 Structure factor magnitudes, 439 Molecular modeling, 237 Polarization, 229 Substituent effects, 37 Molecular recognition, 113 PPARy agonists, 97 Symmetry-adapted basis, 283 Molecular simulations, 237 Protein interfaces, 85 Monte Carlo docking, 123 Protein tyrosine phosphatase, 147 TDFGH method, 469 MRI, 237 Proton transfer, 357 Theoretical chemistry, 439 Multireference perturbation the- Pseudopotentials, 229, 317 Thermodynamics and Eyring ory, 395 transition state theory (TST), Quantum chemistry, 1 417 Ng, 349 Quartic oscillator, 497 Thiazolidinedione, 97 Ni, 349 Quasirelativistic effects, 317 Translation, 333 N,>, 349 Tree graph, 389 Nj, 349 Reaction dynamics, 425 47 T-shaped interactions, 175 Nig, 349 Reaction probabilities, 425 Two-electron integrals, 265 N39, 349 Reactive scattering, 425 N,,, 349 Ni-Fe hydrogenase, 197 Scattering problems, 479 Uniform convergence, 403 Schrédinger equation, 479 Unitary shift operators, 23 v, stretching band, 275 Unrestricted dynamical density Nuclear hormone receptors, 97 Semiempirical, 357 Semiempirical method, 433 functional calculations, 209 Numerical stability, 333 SH,X species, 37 One-particle integrals, 403 Slater-type orbitals, 307 Valence bond, 357 Slater-type orbitals (STOs), 333 Variational method, 341 Organometallic ferromagnets, 511 Overlap integrals, 333 Solvent effects, 219 Vasopressin V2 receptor, 61 Oxygen adsorption, 377 Spatial confinement, 341, 497 Vibrational spectra, 29, 275 Spectrum, 505 Parallel reaction channels, 417 Spherical Laguerre Gaussian-type Wave packet study, 425 Phase lag, 479 function (LGTF), 265 Weighted histogram analysis Phospholipic bilayer, 61 Spherical potential, 459 method, 113 Photodetachment dynamics, pho- Spin-free permutation-group ap- Weyl tableau, 389 todetachment suppression by proaches, 23 WE, complex, 369 noise, 469 Spin-orbit interactions, 23 Wittig rearrangement, 299 Poisson—Boltzmann, 229 Spin trap, 249 WKB and MAF methods, 497 crp oei