#1. Nucleophilic
Substitution by Hydroxide Ion at a Vinylic Carbon: Ab Initio and DFT Studies
on Methoxyethene, 3-Methoxypropenal, 4H-Pyran-4-One and 4H-1-Benzopyran-4-One,
from Juraj Kona, Walter M. F. Fabian, and Pavol Zahradn’k
#2. The
Effect of Basis Set Superposition Error (BSSE) on the Convergence of Intermolecular
Interaction Energies for Ion Water Clusters, from Masamura M. One
#3. Ab
Initio and DFT Studies of the Interaction of Sulfur Trioxide and Water, from
Jean M. Standard, Ira K. Buckner, and Douglas H. Pulsifer
#4. Ab
Initio and Semiempirical Study of the Mechanism of Superoxide Generation in
the Respiratory Chain, from Maciej Bobrowski and Adam Liwo
#6: A Comparison
of Calculated and Experimental 15N-NMR Chemical Chifts of a Series of Related
Polycyclic Tertiary Benzylamines, from Davor Margetic, Martin R. Johnston,
Ronald N. Warrener, Douglas N. Butler, and John R. Malpass
#7: Catalytic
Triple Bond Activation and Vinyl-Vinyl Reductive Coupling by Pt(IV) Complex:
A Density Functional Study, from Valentine P. Ananikov, Djamaladdin G.
Musaev, and Keiji Morokuma
#9: The
Gas-Phase Cyclohexadienone-Phenol Tautomerisation: An Ab Initio and DFT Study,
from Mark A. Iron, Srinivasan Parthiban, and Jan M.L. Martin
#10: The
Epistemological Status of Computational Chemistry: A Tentative Sociological
Study, from Alexandre Hocquet
#11: Ring-Chain
Tautomerism of g-Oxocarboxylic Acids: A Computational Study, from Walter
M. F. Fabian and Keith Bowden
#12: Ab
Initio Study of the Mechanisms of Intermolecular and Intramolecular [4+2]
Cycloaddition Reactions of Conjugated Enynes, from Valentine Ananikov
#13: Quantum-Chemical
Studies of the Triplet Nitroso-Oxide, from Sergei V. Zelentsov and Alexander
A. Shchepalov
#14: PM3
Modeling of C2 Cluster Addition to Fullerene C60, from Mikhayl F. Budyka,
Tatyana S. Zyubina and Alexander G. Ryabenko
#15: Origin
of Conformational Preferences in Organosulfur Compounds, from P.V. Bharatam
and Amita
#16: Molecular
and Electronic Structure of Benzannulated Isobenzofurans, from Davor Margetic,
Ronald N. Warrener and Peter W. Dibble
#17:
Protonic Defects in Hydrogen Bonded Liquids: A Study of Structure and Dynamics
in Ammonia and a Comparison with Water, from Yi Liu and Mark E. Tuckerman
#18: Tautomerism
and pKa Behaviour of 1-Hydroxypyrazoloquinolines and Pyrazoloisoquinolines,
from Jeremy R Greenwood, Tommy Liljefors, Jan Pawlas, and Mikael Begtrup
#19:
The Mechanism of Rhodium(I) Catalysed Hydrogenation of Acetone: A DFT Study,
from Mark A. Iron, Andreas Sundermann and Jan M.L. Martin
#20: Ab
Initio Quantum Chemical Design of Single Supermolecule Photoactive Machines
and Molecular Logical Devices, from Arvydas Tamulis, Zilvinas Rinkevicius,
Jelena Tamuliene, Vykintas Tamulis and Mindaugas L. Balevicius
#21: Ab
Initio Study of OH-(H2O)n and SH-(H2O)n in the Gas Phase, from Masamura
M. One
#22: Molecular
Simulations Study of the Potentials of Mean Force of the Interactions Between
Charged Amino-Acid Side Chains in Water, from Katarzyna Maksimiak, Sylwia
Rodziewicz-Motowidlo, Cezary Czaplewski and Adam Liwo
#23: Role
of Local Interactions in Intrinsic Conformational and Secondary Structure
Propensities of Amino Acid Residues in Proteins, from Alexander Rubinstein,
Oleg Shats, and Simon Sherman
#24: Bioremediation
of Chlorinated Hydrocarbons: A Combined QM/MM Study of the First Step in the
Catalytic Mechanism of Haloalkane Dehalogenase, from Lakshmi S. Devi Kesavan
and Jiali Gao
#25: Molecular
Modeling Of Interactions Of Non-peptide Antagonist YM-087 with the HumanVasopressin
(V1A, V2) and Oxytocin(OT) Receptors, from Artur Gielldof, Cezary Czaplewski,
Rajmund Kaemierkiewicz, Rafall Alusarz and Jerzy Ciarkowski
#26: Evaluation
of Octanol Force Fields for Molecular Dynamics, from Justin L. MacCallum
and D. Peter Tieleman
#27: A
Radical Cure to the Old Cavity Problem in Radiation Chemistry of Protic Solvents,
from Francis F. Muguet
#28: Force-Field
Parameters for Transition-Metal Cations to Carry out Molecular Dynamics Simulations
with the AMBER Force Field, from Bartosz Pliszka and Stanislaw Oldziej
#29: On
the Origin of Regioselectivity in Rhodium Diphosphine Catalyzed Hydroformylation.
A DFT - QM/MM Study, from Jorge J. Carbo, Feliu Maseras, Carles Bo, and
Piet W. N. M. van Leeuwen
#30: Theoretical
Study of the Anomeric Effect in CH2(XH2)2 (X = N, P, As) Compounds, from Luis
Carballeira and Ignacio Perez-Juste
#31: Quantum
Chemical Investigation of the C-N Bond Photodissociation Reaction in N-Benzylaniline
and Derivatives, from Mikhayl F. Budyka, Tatyana S. Zyubina and Antonios K.
Zarkadis
#32: Aromaticity
of Cyclopropa- and Dicyclopropapyridine and Phosphabenzene , from Steven
M. Bachrach
#33: Theoretical
Studies on Base Coordinated Silylenes, from Prasad V. Bharatam, Rajnish Moudgil
and Damanjit Kaur
#34: Density
Functional Theory Study of Palladium Catalyzed Heteroatom Bond Formation,
from J. Deng and T.R.Cundari
#36: Quantum-Chemical
Study of Relationships Between Immunological Activity and Molecular Structure
of 5-Amine-3-Methylisoxazole-4-Carboxylic Acid Phenylamides, from Aneta Jezierska,
Adam Fedorowicz and Stanislaw Ryng. Published
in IJC Proceedings; Internet Journal of Chemistry, 2001, 4, 7.
#37: Interaction
Between Nitrogen Base Pairs and Hydrated Magnesium Cation, from Grzegorz
Piotrowski and Stanislaw Oldziej
#38: Statistical
Correlation Between Different Salmonella Strains in the Ames Test, from
Nathan Harris
#40: Statistical
Analysis of NCI Tumor Cytotoxicity Data , from Nathan Harris
#41: Determination
of the Potentials of Mean Force of the Rotation About Calpha-Calpha Virtual
Bonds in Polypeptides from the Energy Surfaces of Terminally Blocked Proline,
Glycine, and Alanine, from Stanislaw Oldziej, Urszula Dobrzanska and Adam
Liwo
#42: Docking
of Transmembrane Helices into Four Helix Bundles in the High Affinity IgE
Receptor , from Mire Zloh, Diego Esposito and William A. Gibbons. Published
in IJC Proceedings; Internet Journal of Chemistry, 2001, 4, 8.
#43: A
New Reciprocal Space Based Method for Treating Long Range Forces in Ab Initio
and Force Field Based Calculations of Surfaces, Wires, and Clusters, from
Mark E. Tuckerman, Peter Minary and Glenn J. Martyna
#44: Using
a Lattice Model of Protein Conformation to Design Methods for Calibrating
Energy Functions for Protein-Folding Studies, from Piotr Arlukowicz, Stanislaw
Oldziej and Adam Liwo
#45: Molecular
Model Study of a Degradable Element for Biomedical Polymers, from Mire Zloh,
Elisabeth Dinand, Stephen Brocchini, and Marie Clochard. Published
in IJC Proceedings; Internet Journal of Chemistry, 2001, 4, 9.
#46: An
Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles,
from Lula Rosso and Mark E. Tuckerman
Robert
Q. Topper, Department of Chemistry
Principal Organizer and
Co-Chair,
ECCC7 Web Organizing Committee
