International Journal of Quantum Chemistry 1999: Vol 73 Table of Contents

7 Pages·1999·2.2 MB·English

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
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