Proceedings - Interdisciplinary Center for Nanotoxicity

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Contents for Abstracts Conference on Current Trends in Computational Chemistry 2009 P2 Fullerene C60-based HIV-1 PR inhibitors: Applying the balance of correlation technique at QSAR studies by GA-MLRA and optimal descriptor approaches Bakhtiyor F. Rasulev, Andrey A. Toropov, Danuta Leszczynska and Jerzy Leszczynski P2 Highly Sensitive Molecular Sensing on Optimally Modified Graphene Monolayers John Russell and Petr Král P3 Molecular Hydrogen Storage in Spherophanes: A Molecular Mechanic Investigation Amar Saal, Ourida Ouamerali, Claude A. Daul, Thibaut Jarrosson P3 Methanol Scavenger Musabbir A. Saeed, Ganna Gryn’ova, Jerzy Leszczynski and Md. Alamgir Hossain P3 Density Functional Theory Studies on the Inclusion Complexes of Cone and Belted[N]Calicenes George Salomon, Brandice Nowell, Beau Hall, Willard Collier, Steven Gwaltney, Thawalrat Ratanadachanakin, Charles U. Pittman Jr. P3 A Theoretical Study of Possible Model Intermediates in the Oxidation of Sulfides George Salomon, Ming-Ju Huang, and John D. Watts P3 Theoretical studies on proton transfer complex of L-tryptophan and picric acid Julia Saloni, Samuel Dasary, Anjaneyulu Yerramilli, Hongtao Yu, and Glake Hill, Jr. P3 Shape Dependent Cellular Uptake and Toxic Effects of Silver Nanomaterials Dulal Senapati, Wentong Lu, Paresh Chandra Ray S4 Structure of Nucleic Acid Bases: From Isolated Molecules to Water Solutions Oleg V. Shishkin, Leonid Gorb and Jerzy Leszczynski P2 Ab Initio and DFT Calculations of Ligand-Nucleic Acid Binding Models Michelle Shroyer and Mauricio Cafiero P3 Density Functional Theory Investigation of Interactions of Single-Walled Carbon Nanotube with Nucleic Acid Bases Manoj K. Shukla, Madan Dubey, Eugene Zakar, Raju Namburu, Zaneta Czyznikowska, and Jerzy Leszczynski P3 Nonlinear Optical Properties of Triangular Silver Nanomaterials Anant Kumar Singh, Dulal Senapati, Adria Neely, Gabriel Kolawole and Paresh Chandra Ray P3 A Comprehensive Study on Decomposition of Nitrous Oxide over Extraframework Aluminum Species in ZSM-5 Zeolite: MP2 versus DFT/B3LYP Vitaly Solkan and Jerzy Leszczynski P3 A New Insight into Mechanism of Formation of Peroxyl Radical in Anhydrous Acids: Post-Hartree-Fock MP2 Study Vitaly Solkan P3 A DFT Study of the Iron(III)Hydroperoxide Intermediate in Methane Oxidations Catalyzed by Nonheme Iron Center Vitaly Solkan P3 A Density Functional Theory Study on Mechanism of Formation of Hydroperoxyl Radical in Trifluoroacetic Acid Vitaly Solkan P3 Excess electrons bound to small ammonia clusters Thomas Sommerfeld 107 108 109 110 111 112 113 114 115 116 117 118 119 121 123 125 127 15
16 Conference on Current Trends in Computational Chemistry 2009 Contents for Abstracts P3 Theoretical Evaluation of the Nonlinear Optical Properties of Some Centrosymmetric Aromatic Heterocyclic Azo and Vinylene- Bridged Semiconductors Marcus L. Stephens, Courtney E. Dula, and Edmund Moses N. Ndip P3 Nuclear Quantum Effect on Hydrogen Bonded Systems Masanori Tachikawa S3 Fundamental Processes in Polyatomic Solids Donald L. Thompson P3 Rhodamine activated gold nanoaggregates for DNA detection Oleg G. Tovmachenko and Paresh C. Ray S2 Predictive QSAR modeling of animal toxicity endpoints using a combination of chemical and biological descriptors of molecules Alexander Tropsha P3 GA-MLRA and GA-PLS based comparative QSAR study of toxicity and local anesthetic activity of diterpenoid alkaloids M.A. Turabekova, B.F. Rasulev, F.N. Dzhakhangirov, D. Leszczynska P2 Functional group based design of novel cholesterol moderating drugs using Ab Initio and DFT methods Hunter E. Utkov, Allison Price and Mauricio Cafiero P3 Empirical methods for Electronically Metastable Anions Becky Weber and Thomas Sommerfeld P3 Potential of Mean Force Calculations of the Free Energy of Binding of Type I Antifreeze Proteins at Water/Ice Interface A. Wierzbicki and Keith Battle P3 Computational studies on the adsorption of small hydrocarbon radicals on finite single wall carbon nanotubes Jianhua Wu and Frank Hagelberg P3 Complexes of Urea and Trimethylamine-N-oxide with Small Dipeptides and Tripeptides: Binding Energies and Hydration Free Energies Shuo Yao, Katherine Munroe, and David H. Magers P3 Including Explicit Water Molecules in DFT-based pKa Predictions: Can the Theoretical Slope be Reproduced? Shuming Zhang, Jon Baker, Peter Pulay P3 Thioglycolic acid on the gold (111) surface and Raman vibrational spectrum Jian-Ge Zhou and Quinton L. Williams † S* – Oral presentation (* denotes session number); P* – Poster presentation (* denotes poster session number); B* - Banquet Lecture. 130 133 134 135 136 137 139 140 142 143 145 146 147
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Author Index Conference on Current
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Proceedings - Interdisciplinary Center for Nanotoxicity

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