Proceedings - Interdisciplinary Center for Nanotoxicity

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Contents for Abstracts Conference on Current Trends in Computational Chemistry 2009 P2 Molecular Modeling of the Metabolism of Acetaminophen and Acetaminophenlike Molecules Laura Hofto and Mauricio Cafiero P1 Computed Conventional Strain Energies of 1,2-Dihydroazete, 2,3-Dihydroazete, 1,2-Dihydrophosphete, and 2,3-Dihydrophosphete Shelley S. Huskey, Qianyi Cheng, David H. Magers, and Glake Hill P1 Structure and Dynamics of Bacterial Nitroreductase Olexandr Isayev, Leonid Gorb, Narimantas Cenas, Frances Hill, and Jerzy Leszczynski, P2 Accurate correlated calculation of the intermolecular potential surface in the coronene dimmer Tomasz Janowski and Peter Pulay P2 A Comparison of Complete Basis Set Extrapolated CCSD(T) and DFT Methods for the Interaction Energies of Various Benzene and Borazine Dimers. Elizabeth Jeans and Mauricio Cafiero P2 Study of Silver Clusters of Cigar geometry for n=12 to 121 atoms: Spectroscopic and optimization calculations with ADF; Polarizability calculations with Gaussian2009 P.Karamanis, P.Bonifassi, Meng-Sheng Liao, J.D.Watts, M.J.Huang, P.C.Ray and J.Leszczynski P2 Studies of interactions using density functional methods A. A. Sasith Karunarathna, Andrzej Sygula and Svein Saebo P2 Gold Nanoparticle Based Dynamic Light Scattering Assay for Highly Selective and Ultra-sensitive Detection of Arsenic from Groundwater Sadia Afrin Khan, Jhansi Rani Kalluri, Tahir Arbneshi, Adria Neely, Perry Candice, and Paresh Chandra Ray P2 Landau damping of surface plasmons in metal nanoshells Arman S. Kirakosyan, and Tigran Shahbazyan P2 Nuclear quantum effect on molecular magnetic properties based on multicomponent density functional theory Yukiumi Kita and Masanori Tachikawa P2 Scaled ab initio Molecular Force Fields in Cartesian Coordinates: application to some nitrogen-containing molecules I. V. Kochikov, S. A. Sharapova, D. A. Sharapov, G. M. Kuramshina S4 Electronic structure of DNA building blocks: The effects pi-stacking and hydrogen bonding on ionization energies, charge localization, and ionizationinduced hydrogen transfer in nucleobases Anna Krylov P2 Dispersion and induction forces in serotonin synthesis: DFT and ab initio results Caroline Lee and Mauricio Cafiero P2 Application of new fragmentary descriptors of circular molecular model to QSAR analysis of chemical compounds toxicity on Tetrahymena pyriformis A.V Liahovskiy, A.G. Artemenko, P.G. Polischuk, V.E. Kuz'min P2 Iron Porphyrins with Different Imidazole Ligands. A Theoretical Comparative Study Meng-Sheng Liao, Ming-Ju Huang, and John D. Watts 60 61 62 63 64 65 69 70 71 72 73 77 78 79 81 13
14 Conference on Current Trends in Computational Chemistry 2009 Contents for Abstracts P2 DFT Studies of 9H-Fluorene Complexes with Neutral, Radical, and Charged Species Nathanael Lockhart, Debbie Beard, Svein Saebo, Andrzej Sygula, Burnette Hamil P2 Conventional Strain Energy in Small Heterocycles of Carbon and Silicon and Methylated Derivatives C. Davis Lofton, Crystal C. Massey, and David H. Magers P2 Understanding The Size And Shape Dependent Geno, Cyto And Phototoxic Effects Of Freshly Prepared Silver Nanomaterial Wentong Lu, Dulal Senapati, Shuguang Wang, Oleg Tovmachenko, Hongtao Yu, Paresh Ray P2 Additive Strain Energies in Bicyclic Alkanes Andrew K. Magers, D. Brandon Magers, and David H. Magers P2 B3LYP/6-311++G** Investigation of the Oxygenation and Free-radical Formation of Dioxin and Dioxin-like Congeners Frederick M. McFarland, John D. Watts, and Ming-Ju Huang S1 Using the Initial Value Representation of Semiclassical Theory to Add Quantum Effects to Classical Molecular Dynamics Simulations William H. Miller P2 Conventional Strain Energy in Bicyclo[1.1.1]pentane, Bicyclo[2.1.1]hexane, Bicyclo[2.2.1]heptane, Bicyclo[3.1.1]heptane, and Bicyclo[2.2.2]octane Elizabeth A. Mobley and David H. Magers P2 QTAIM Study of Resonance and Anti-Resonance in Nano Nn Ring Clusters (n=4,6,8,20) Jamshid Najafpour, Farrokh Roya Nikmaram, Maryam Kordi Peykani P2 QTAIM analysis of FOX-7: structure and chemical bond Jamshid Najafpour, Narges Zohari S5 Mechanism of Enzymatic Phosphoryl Transfer Reactions: Associative vs. Dissociative Pathways Gábor Náray-Szabó P2 DFT study on formation of annelated 1,5-benzodiazepine derivatives Sergiy I. Okovytyy, Liudmyla K. Sviatenko, Alexandr A. Gaponov, Liliya I. Kasyan, Igor Tarabara, and Jerzy Leszczynski P2 Quantum-chemical investigation of cyclic imides reactions with Grignard reagents S. Okovytyy, Y. Orhanischuk, I. Tarabara, I. Tkachenko S3 Improving Density Functionals for Solids John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Lucian A. Constantin, and Jianwei Sun P2 Theoretical Study of Interactions of RDX with IRMOF-3 T. Petrova, A. Michalkova, and J. Leszczynski P2 Mechanism of Aryl Azide Addition to Substituted Norbornene Imides: Effect of Acid Catalysis to the Reaction Pathways T.Petrova, I. Borisenko, S.Okovytyy,L. Gorb, I.Tarabara, J.Leszczynski P2 Single-Electron Reduction Potentials: Predictions for Military Compounds Mohammad (Mo) Qasim, Leonid Gorb, Minori Uchimiya, O. Isayev, Jerzy Leszczynski 82 83 84 85 87 88 89 90 94 98 99 100 101 102 104 106
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68 Ag 36 (D 3d) Ag 42 (D 3) Ag 48 (
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76 Table 2. Calculated scale factor
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86 Isodesmic Model Conference on Cu
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Author Index Conference on Current
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Proceedings - Interdisciplinary Center for Nanotoxicity

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