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| Authors | Title** |
| L. Agwaramgbo, E. Agwaramgbo, H. Ahmed, J. Leszczynski | Theoretical Study of the Effect of Substituents on the Hydrolysis of Methylbenzoates and the Deprotonation of their Corresponding Acids |
| L. Agwaramgbo, E. Agwaramgbo, I. Yanov, J. Leszczynski | An ab Initio Study of Hydrogen Bonding in Hydroxy Benzoic Acids |
| L. Agwaramgbo, E. Agwaramgbo, I. Yanov, J. Leszczynski | Ab Initio Study of the Stabilization of Anions by Alpha Trimethyl-Silyl and Phenyl Groups |
| L. Agwaramgbo, H. Ahmed, J. Leszczynski | Structure and Substituent Effects in the Stabilization of Cations: Implications to Substitution Reactions |
| L. Agwaramgbo, S. Jones, F. Shaw, C. Agwaramgbo, H. Ahmed, J. Leszczynski, I. Yanov | The Continuing Saga of Beta-Silyl Cations: Can Theoretical Calculations Provide a New Paradigm? |
| M.L. Bagwell, K.E. Hand, D.H. Magers | Searches on the Potential Energy Surfaces of BAsH2 and GaNH2 |
| J. Baker and P. Pulay |
Efficient Geometry Optimization of Molecular Clusters |
| J. Baker and P. Pulay | Ab initio Quantum Chemistry and PC-Based Parallel Supercomputers |
| W. Bartkowiak, T. Misiaszek | Solvent Effect on Static Vibrational and Electronic Contribution of First Order Hyperpolarizability of pi-Conjugated Push-Pull Molecules. Quantum-Chemical Calculations |
| A. K. Bhattacharjee | Assessment of Cation-pi Binding Affinity of the Aromatic Ring in Several Chloroquine Analogs Using ab Initio Quantum Chemical (6-31G**) Method |
| A. Blue, R. Jaffe | Nanotube Tip Functionalization Calculation |
| C.A. Blumenberg and S.M. Black | Theoretical Study of the Structure of Urea System |
| J. Boatz and D. L. Thompson |
Bond Dissociation Energies of Energetic Compounds: A Comparison of Theoretical Methods |
| A. I. Boldyrev* and L.-S. Wang | Theoretical Design and Experimental Making of New Tetracoordinate Planar Carbon Molecules |
| A. J. Boone, N. GJ Richards | Calculating Spin Properties of Nitrile Hydratase Model Fe(III) Complexes |
| E. A. Boudreaux | SCMEH-MO Calculations on the Cr2 Molecule |
| J.V. Burda, M. Zeizinger, J. Sponer, J. Leszczynski | Hydration of cis and transplatin. A Pseudopotential Treatment of the Frame of a G3-like Theory for Platinum Complexes |
| D. Cain, H. Billings, Jr., D.M. Pawar, E.A. Noe | 1,3-Oxygen-to-Oxygen Rearrangements in Methyl Formate and Trifluoromethyl Formate |
| A. A. Cargill, Jr., Y. Podolyan, and M. S. Reeves | Transition States for the Reaction of Phenol with Formaldehyde: An ab Initio Study |
| C. Capelli, S. Corni, R. Cammi, B. Mennucci, J. Tomasi | Calculation of Vibrational Spectra in Solution: a Non-Equilibrium Solvation Formulation within the Polarizable Continuum Model |
| B. Champagne* | Theoretical Approach to the Design of Organic Molecular and Polymeric Nonlinear Optical Materials |
| L. Claes, M.S. Deleuze, J.-P. Francois | Molecular Mechanics Study of the Conformational Requirements in the Internal Elimination Reaction Leading to Conducting Polymers |
| Y. Chen, D. Close | Model Calculations of Radiation Induced Damage in 1-MethylThymine:9-EthylAdenine |
| K. Cochran, G. Hill, L. Gorb, J. Leszczynski | Interactions of (H2O)n (n=1-6) Clusters and Platinum in Cisplatin and Transplatin |
| W. Collier, S. Saebo, and B.C. Lynn, Jr. | Ab Initio Investigation of the Anomalous Tandem Mass Spectrum of n-Butylbenzene |
| R.D. Daniel and J. Watts | Computational Investigations of the Peroxynitrile Anion (ONOO-) and Peroxynitrous Acid (HONOO). Thermochemistry, Activated Intermediates, and Excited States |
| Y. Daoudi, P.J. Bonifassi | Calculations of First Order Hyperpolarizabilities beta for Diaminodicyanoquinoidal Structures with Quantum Chemistry Programs: MOPAC93 (TDHF) and MOPAC (version 6) |
| I. Diaz-Acosta, J. Baker and P. Pulay | Structure and Vibrational Spectra of neutral metal tris-acetylacetonates. Theory and Experiment. |
| H. Dodziuk, J. Leszczynski, K. Jackowski | Quantum Chemical Study of Spiropentane, Spiropentene and Spiropentadiene |
| H. Dodziuk and O. Lukin | A Molecular Dynamics Study in Water of Chiral Recognition of Enantiomeric alpha-Pinenes by alpha-Cyclodextrin |
| O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz | Electron Propagator Ionization Energies of Thymine and Other Methyl Uracils |
| A. Famulari, F. Moroni, M. Raimondi | Ab Initio Study on the Crystallographic Solvation Pattern of the Cytosine-Guanine Base Pair in DNA |
| A. Famulari, R. Martinazzo, F. Moroni, M. Raimondi, T. Thorsteinsson | The Structure of Lithium and Potassium Cations Coordinated by Ammonia Molecules in the Gas Phase as Revealed by ab Initio SCF-MI Calculations |
| A. M. Ferreira and J. V. Ortiz | Analysis and Applications of Quasi-particle Approximations in Electron Propagator Theory: Ionization Potentials |
| E.W. Fisher, A. Rojnuckarin, and S. Kim | Kinetic Effects of Mutations of Charged Residues in the Subunit Interface of Dimeric Hemoglobin: Insights from Brownian Dynamics Simulations |
| G.K. Forde, L. Slater, G. Hill, J. Leszczynski | An ab Initio Study on Methylation of Guanine (G), Cytosine (C), and GC Base Pair |
| M. Fuxreiter, N. Luo, P. Jedlovszky, and R. Osman | Role of Base Flipping in Specific Recognition of Damaged DNA by Repair Enzymes |
| I. Garcia-Cruz, A. Estrada, J. Cruz, L.M.R. Martinez-Aguilera, M. Castro | Theoretical Study of the Interaction of an Inhibitor Molecule with an Iron Oxide Surface: the 1-aminoethyl-2-methylimidazoline-Fe2O3 Case |
| J. Gauss* | Coupled-Cluster Treatment of Electronically Excited States |
| R. W. Gora, W. Batkowiak, and J. Leszczynski | Inversion vs. Rotation Mechanism in Diazene. An ab-initio MO Study |
| R. W. Gora, S. Roszak, I. G. Kaplan, J. Leszczynski | Theoretical Studies of the Alkali Earth Metal Clusters |
| I. Grabowski, S. Ivanov, R. Bartlett | Ab Initio DFT - New Orbital Dependent Correlation Potentials in DFT |
| H. Grebneva | Watson and Crick's Hypothesis as Possible Key to Solve the Problems of a Mutagenesis Induced by UV Irradiation of DNA |
| L. L. Griffin, A. T. Balaban, D. Bonchev, R. E. Garfield, W. A. Seitz | Ab Initio SCF and DFT Studies of para-Substituted Cupferron Derivatives |
| J. Gu and J. Leszczynski | Thymine Tetrad and Uracil Tetrad: A Theoretical Study |
| Guemra. K, Y. Daoudi, A. Zerrouki, P.J. Bonifassi | Calculations of First Order Hyperpolarizabilities beta for Azobenzene and Iminobenzene Structures with Quantum Chemistry Programs: MOPAC93 (TDHF) and MOPAC (version6). Donor-Acceptor Effect on the Nonlinear Optical Properties |
| J.-G. Han, Y.-Y. Shi, F. Hagelberg | A Density Functional Theory Investigation of CrSin (n=1-6) Clusters |
| G. Hill, L. Gorb, J. Leszczynski | Cis-Diamminedichloropalladium and its Interaction with Guanine |
| O. Horton, D.M. Pawar, E.A. Noe | Dynamic NMR Study of Trifluorothioacetic Acid |
| M.-J. Huang and J. Leszczynski | Ab Initio Theoretical Studies of the Stereoisomers of Tetrahydrocannabinols |
| M.M. Hurley, C.F. Chabalowski, Dr. Sorescu, G.L. Lushington | Studies of Gun Tube Erosion |
| M. Ilchenko, L. Gorb, C. McGrath, D. Leszczynska, J. Leszczynski | A DFT Investigations of the C6H5NO2...FeO Complex |
| M. Ilchenko, L. Gorb, C. McGrath, D. Leszczynska, J. Leszczynski | Computational Study of Iron Oxide - Explosive Interactions |
| Y. Ishikawa, Y. Sugita, T. Nishikawa, Y. Okamoto | Ab initio replica-exchange Monte Carlo method for cluster studies |
| M. Kaczorowska, S. Roszak, J. Leszczynski | Cluster Ions HN2+(Ar)n (n=1-10): Structures and Properties |
| M. Kaczorowska, S. Roszak, J. Leszczynski | A Theoretical Study of the Structures and Energetics of H3+(Ar)n(H2)m (n+m=1-6) Clusters |
| I. Kaplan, S. Roszak, and J. Leszczynski | Nature of Binding in Clusters with Closed-Subshell Atoms: Alkaline-Earths |
| J. Karle* | Crystals, Free Molecules and Some Aspects of Theoretical Chemistry |
| R. Khaliullin, and V. Solkan | Quantum Chemical Calculations of IR Spectra of Methane in Channels of H-ZSM5 Zeolite within Framework of Simple Electrostatic Model |
| D. Kheffache, O. Ouamerali | A Comparative ab Initio Study of the Properties of the Radical SN |
| L. Kincaid, M.K. Shukla, J.Leszczynski | A DFT Study on Proton Transfer in Allopurinol |
| M. Kowal, S. Roszak and J. Leszczynski | The Influence of the Molecular Charge on Potential Energy Curves for the Proton Transfer in Electronic Ground and Excited States |
| G. M. Kuramshina | Regularized Quantum Mechanical Molecular Force Fields and their Calculations |
| J.S. Kwiatkowski, J. Majewska, J. Leszczynski, R. Venkatraman | Molecular Structure and Vibrational Raman and IR Spectra of Halogenosubstituted Phosphoryl and Thiophosphoryl Compounds: Quantum-Mechanical DFT and post-Hartree-Fock MP2 Calculations |
| O. Kwon, F. Sevin, and M. L. McKee | Density Functional Calculations of Methyllithium, t-Butyllithium, and Phenyllithium Oligomers |
| R. Lutchyn, V. Spirko, J. Leszczynski | Potential Energy Function for Proton Transfer in Formimidol |
| R. Lutchyn, Y. Zub, L. Gorb, J. Leszczynski | Molecular Models of 1,3,5-Trinitrobenzene Sorption on Clay Materials. An ab Initio Quantum Chemical Study |
| P. Mach, J. Urban, J. Leszczynski | An ab initio Study of Electronic Spectra of Merocyanine 540 and its Photoproducts |
| M. R. Manna | The Predissociation Mechanism of the B2A' State of HCO |
| Y.H. Mariam and R. N. Musin | Proton Transfer in Naphthazarin: Does the Potential Energy Surface lead to Transition States with Different Motional Characteristics |
| L. Meissner | A Coupled-Cluster Correction to the Multi-Reference Configuration Interaction Method |
| D. Moton, D.M. Pawar, E.A. Noe | Conformational Studies of Trihalomethyl Formates by Ab Initio Molecular Orbital Calculations |
| R.N. Musin and Y. H. Mariam | Topological Analysis of the Electronic Charge Density to study the Chemical Reactivity of Multiply-bonded Reactive Intermediates containing Silanimine (Si=N), Silaethylene (Si=C), Formaldimine (C=N) and Ethylene (C=C) Groups. |
| I. Ohmine* | Water Dynamic: Fluctuation and Relaxation, Chemical Reactions |
| B. Ojo, F. Hagelberg, C. Xiao, L. Kincaid, and J. Leszczynski | Cocaine Abuse Treatment Agents: Theoretical Study of Methylphenidate analogs using ab initio and semi-empirical molecular orbital calculations. |
| S. Okovytyy, L. Agwaramgbo, S.M. Jones, J. Leszczynski | Regio-Chemical Aspects of the Reactions of alpha beta-Epoxysilanes with Nucleophiles in Basic Medium. An ab Initio Study |
| S. Okovytyy, L. Gorb, J. Leszczynski | Symmetrical vs. Diradical Unsymmetrical Transition Structure for the Epoxidation of Alkenes by Peroxy Acids. High-Level ab Initio Study |
| S. Okovytyy, L. Gorb, D. Leszczynska, J. Leszczynski | A CASSCF Study of the Mechanism for Unimolecular Decomposition of RDX (Hexahydro-1,3,5,-Trinitro-1,3,5-Triazine) |
| S.I. Okovytyy, H.L. Platicina, Y.A. Seredyuk, L.I. Kasyan | Theoretical Investigations of the Acid-Catalyzed Methanolysis Reaction of Epoxycycloalkanes and Epoxymethylenecycloalkanes |
| I. Orton, A. Jabalameli, A. Isaaca, A. Nowek, R.H. Sullivan | Quantum Mechanical Studies on Molecular Structure and Stability of Biuret, Thio-, and Dithiobiuret |
| I. Orton, A. Jabalameli, A. Isaaca, A. Nowek, R.H. Sullivan | Quantum Mechanical Study on Carbon Monoxide Complexes with Chlorine Bromide |
| D. Osborne, D.H. Magers | Ring Strain in Derivatives of Oxaziridine |
| I. Ovcharenko, W.A. Lester | Diffusion Monte Carlo Study of Small Cu-Doped Silicon Clusters |
| M. Parinello | Role and Perspectives of ab Initio Molecular Dynamics in Physics and Chemistry |
| J.K. Parker | Ab Initio Study of the Reaction of Atomic Aluminum with SF6 |
| A. Pelmeschikov, L.G.M. Patterson, J. Leszczynski | A New Mechanism of Silicia Dissolution: DFT Calculations |
| Y. Podolyan, L. Gorb, Y. Rubin, J. Leszczynski | Intramolecular Proton Transfer in Isolated and Monohydrated 2-Thiocytosine, 5-Azacytosine, and Cytosine Bases |
| Morgan Ponder, J. Alan Long, Lester M. Williams, Tracy P. Hamilton, Donald D. Muccio | Conformational Studies of s-trans Retinoid Model Compounds |
| M. Qasim, L. Hansen | Two Pathways Generated through Approximate Methods: a Mechanic Study of RDX Degradation |
| R. K. Roy, and K. Hirao | A Simple Model to Predict the Preferable Reaction Product from Unsymmetrical Ketones Using Local Hard-Soft Acid-Based Concept |
| A. Rubina, V.A. Sorokin, Y.V. Rubin, M.K. Shukla, J. Leszczynski | Theoretical Investigation of Adenine Tautomer Complexes with Metal Ions |
| F. Ruette, C. Gonzalez, and M. Sanchez | Atomic Orbital Participation on a Chemical Bond through an Energy Partitioning Scheme |
| A. Sadlej* | Let's Do Relativistic: Problems and Possible Solutions for Large Molecules |
| S. Saebo, P. Pullay | A Low-Order Scaling Method for Second Order Moller-Plesset Calculations |
| E. A. Salter, A. Wierzbicki, N. D. Ledford | Stereocontrol in Diene Addition to Z-2-methyl-4-oxo-2-pentenoate |
| L. Salter, G. Forde, G. Hill, J.Leszczynski | An ab Initio Study of Interactions of Cis-diamminedichloroplatinum (II) and Human Serum Albumin |
| F. Sevin, M.L. McKee | Reactions of 1,3-Cyclohexadiene with Singlet Oxygen |
| R. Shirsat and J. Leszczynski | Ab-Initio Study of Interaction of Chromium (III)+ Ion and Guanine in Nucleic Acid |
| R.N. Shirsat, V. Spirko, J.Leszczynski | Continuum States of the Bifluoride Ion. I. Construction of an Extended Model Potential Surface |
| O.V. Shishkin, L. Gorb, J. Leszczynski | Is Adenine Planar? Post Hartree-Fock ab Initio Investigations |
| M.K. Shukla, J. Leszczynski | Adenine-Uracil Base Pair in Excited States: an ab Initio Study |
| K. Shuler, and C. E. Dykstra | Aggregation of acetylene molecules: structures, energies and dynamics from ab initio and model calculations |
| V. Solkan and J. Leszczynski | From Enzyme Models Towards Artificial Oxygenases. Ab Initio Study of the Iron (III) Hydroperoxide Intermediate in Alkanes Oxidation Catalyzed by Nonheme Iron Center |
| V. Solkan, V. Kazansky, and J. Leszczynski | Ab Initio Study of the Carbenium Ions Generations from Olefins in Anhydrous Hydrofluoric Acid |
| N. Spackova, J. Sponer | Molecular Dynamics of Unusual DNA Molecules: Successes and Failures |
| V. Spirko* | Continuum States of Molecular Complexes |
| J. E. Sponer, J. Leszczynski, F. Glahe, B. Lippert, and J.Sponer | Protonation of Platinated Adenine Nucleobases. Gas Phase vs. Condensed Phasepicture |
| J. E. Sponer, Z. Sobalik, B. Wicherlova, and J. Leszczynski | Coordination of Metal Cations over the Exchange Sites in Zeolites- As Seen from Density Functional Calculations |
| K. J. Steen, T. Knapstad, L.E. Smith | Estimating Descriptor Values on Macroscopic Systems from ab Initio Calculations on Minimal Clusters |
| A. Tamulis, V. Tamulis, Z. Rinkevicius, J. Tamuliene | Ab Initio Quantum Chemical Design of Supermolecule Logical Devices |
| M. Tobita, S. Hirata, and R. J. Bartlett | Implementation of Analytical Energy Gradient Scheme in Gaussian Based Hartree-Fock and Density Functional Crystal Orbital Theory for Two-Dimensional Extended Systems |
| V.F. Vargaljuk, V.V. Prusenko | Research of a Cation Field Influence on Electrochemical Properties of Innersphere Ligands |
| R. B. Walker, and M.-J. Huang | A Mechanistic Study of Oxazolidine Hydrolysis Using Computational Methods |
| B. Wang, J. Baker, and P. Pulay | DFT Implementation of a Gaussian-Weighted Operator for Spin Densities |
| J. Watts and R.J. Bartlett | Reduced-Space Equation-of-Motion Coupled-Cluster Methods for Excited States of Molecules |
| C.A. Weatherford | Use of DVR-Finite Element, Space-Time Discretization to Solve the Time-Dependent Schrödinger Equation |
| A. Wierzbicki, E. A. Salter, J. D. Madura, S. R. Sheff, and J. P. Harrington | Molecular Modeling of Structural Hierarchy in Erythrocruoin |
| R.E.Wyatt* | Quantum Wavepacket Dynamics with Trajectories |
| I. Yanov, J. Leszczynski | An ab Initio Quantum Chemical Study of the Molecular Structure, Vibrational and Electronic Spectrum of the Sc3N@C80 Endohedral Complex |
| K. Yokoyama | Femtosecond Pump-Probe Spectroscopy of the Hydrated Electron |
| C. Xiao and F. Hagelberg | Copper-Silicon Interaction in CuSin (n=4-12) Clusters |
| V. G. Zakrzewski, O. Dolounitcheva, and J. V. Ortiz | Electron Attachment to Pyrimidinic Bases: Diffuse and Valence-Bound Anions |
| N. Zhanpeisov and Jerzy Leszczynski | Specific Solvation Effects on the Structures and Properties of One-Electron Oxidized Adenine-Uracil Complexes. A Theoretical ab Initio Study. |
| N. Zhanpeisov, S Natarajan, and M. Anpo | A Combined Cluster Quantum Chemical MINDO/3 and ab Initio Study on Zinc Phosphate Structures |
* Invited Speaker