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Submissions from 2007

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Solvation Dynamics in Protein Environments: Comparison of Fluorescence Upconversion Measurements of Coumarin 153 in Monomeric Hemeproteins with Molecular Dynamics Simulations, Mintu Halder, Prasun Mukherjee, Sayantan Bose, Mark S. Hargrove, Xueyu Song, and Jacob W. Petrich

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The Synthesis and Natural Distribution of the Major Ketone Constituents in Echinacea pallida, George A. Kraus, Jaehoon Bae, Lankun Wu, and Eve Wurtele

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Polarization Energy Gradients in Combined Quantum Mechanics, Effective Fragment Potential, and Polarizable Continuum Model Calculations, Hui li and Mark S. Gordon

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Ca4Au10In3: Synthesis, Structure, and Bonding Analysis. The Chemical and Electronic Transformations of the Isotypic Zr7Ni10 Intermetallic, Qisheng Lin and John D. Corbett

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Development of the Ca-Au-In Icosahedral Quasicrystal and Two Crystalline Approximants: Practice via Pseudogap Electronic Tuning, Qisheng Lin and John D. Corbett

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Direct Dynamics Simulations Using Hessian-Based Predictor-Corrector Integration Algorithms, Upakarasamy Lourderaj, Kihyung Song, Theresa Lynn Windus, Yu Zhuang, and William L. Hase

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A Novel Approach to Parallel Coupled Cluster Calculations:  Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems, Ryan M. Olson, Jonathan Lee Bentz, Ricky A. Kendall, Michael Schmidt, and Mark S. Gordon

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Isomers of Au8, Ryan M. Olson and Mark S. Gordon

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Influence of carrier density on the friction properties of silicon pn junctions, Jeong Young Park, Yabing Qi, D. F. Ogletree, Patricia A. Thiel, and M. Salmeron

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Pentazole-Based Energetic Ionic Liquids:  A Computational Study, Ian S. O. Pimienta, Sherrie Elzey, Jerry A. Boatz, and Mark S. Gordon

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Heterogeneous Catalysts for Biodiesel Production, Daniele R. Radu and George A. Kraus

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Catalyzing Methanolysis of Alkyl Halides in the Interior of an Amphiphilic Molecular Basket, Eui-Hyun Ryu, Hongkwan Cho, and Yan Zhao

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Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1−xRhx)5B2 from first principles, German D. Samolyuk, Boniface P.T. Fokwa, Richard Dronskowski, and Gordon J. Miller

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Basis Set Exchange: A Community Database for Computational Sciences, Karen L. Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, and Theresa Lynn Windus

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Ripening of monolayer vacancy pits on metal surfaces: Pathways, energetics, and size-scaling for Ag(111) versus Ag(100), Mingmin Shen, J.-M. Wen, Cynthia J. Jenks, Patricia A. Thiel, Da-Jiang Liu, and James W. Evans

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Hypercoordinated Carbon in 2,8,9-Sila- and Thia-Substituted Carbatranes, Valerii F. Sidorkin, Elena F. Belogolova, Mark S. Gordon, Maria I. Lazarevich, and Nataliya F. Lazareva

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General in Vivo Assay for the Study of Integrin Cell Membrane Receptor Microclustering, Emily A. Smith, Thomas A. Bunch, and Danny L. Brower

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S,C-Sulfonium Ylides from Thiophenes:  Potential Carbene Precursors, Stacey A. Stoffregen, Melanie Heying, and William S. Jenks

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Sulfur and Selenium Ylide Bond Enthalpies, Stacey A. Stoffregen, Ryan D. McCulla, Robert Wilson, Samuel Cercone, Jennifer Miller, and William S. Jenks

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Nucleation and growth of Ag islands on fivefold Al-Pd-Mn quasicrystal surfaces: Dependence of island density on temperature and flux, Barış Ünal, V. Fournée, Kyle Schnitzenbaumer, C. Ghosh, Cynthia J. Jenks, A. R. Ross, Thomas A. Lograsso, James W. Evans, and Patricia A. Thiel

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Scanning tunneling microscopy and density functional theory study of initial bilayer growth of Ag films on NiAl(110), Barış Ünal, Feili Qin, Yong Han, Da-Jiang Liu, Dapeng Jing, A. R. Layson, Cynthia J. Jenks, James W. Evans, and Patricia A. Thiel

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Organic−Inorganic Nanocomposites via Directly Grafting Conjugated Polymers onto Quantum Dots, Jun Xu, Jung Wang, Mike Mitchell, Prasun Mukherjee, Malika Jeffries-EL, Jacob W. Petrich, and Zhiqun Lin

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Planar versus Puckered Nets in the Polar Intermetallic Series EuGaTt (Tt = Si, Ge, Sn), Tae-soo You, Yuri Grin, and Gordon J. Miller

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Preferential Solvation within Hydrophilic Nanocavities and Its Effect on the Folding of Cholate Foldamers, Yan Zhao, Zhenqi Zhong, and Eui-Hyun Ryu

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Cholate−Glutamic Acid Hybrid Foldamer and Its Fluorescent Detection of Zn2+, Zhenqi Zhong and Yan Zhao

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Solvent-Responsive Metalloporphyrins:  Binding and Catalysis, Yibo Zhou, Eui-Hyun Ryu, Yan Zhao, and L. Keith Woo

Submissions from 2006

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Methanol−Water Mixtures:  A Microsolvation Study Using the Effective Fragment Potential Method, Ivana Adamovic and Mark S. Gordon

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Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory Using the Distributed Data Interface, Christine Marie Aikens, Graham D. Fletcher, Michael Schmidt, and Mark S. Gordon

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Incremental Solvation of Nonionized and Zwitterionic Glycine, Christine Marie Aikens and Mark S. Gordon

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Intergrowth Compounds in the Zn-Rich Zn−Pd System:  Toward 1D Quasicrystal Approximants, Olivier Gourdon and Gordon J. Miller

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Experimental and Theoretical Investigations of Solvation Dynamics of Ionic Fluids:  Appropriateness of Dielectric Theory and the Role of DC Conductivity, Mintu Halder, Lindsay Elizabeth Sanders Headley, Prasun Mukherjee, Xueyu Song, and Jacob W. Petrich

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Superstructure in RE2-xFe4Si14-y (RE = Y, Gd−Lu) Characterized by Diffraction, Electron Microscopy, and Mössbauer Spectroscopy, Mi-Kyung Han, Ya-Qiao Wu, Matthew Kramer, Benjamin Vatovez, Fernande Grandjean, Gary J. Long, and Gordon J. Miller

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Dynamic Solvation in Imidazolium-Based Ionic Liquids on Short Time Scales, Lindsay Elizabeth Sanders Headley, Prasun Mukherjee, Jared L. Anderson, Rongfang Ding, Mintu Halder, Daniel W. Armstrong, Xueyu Song, and Jacob W. Petrich

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Kinetics, Mechanism, and Computational Studies of Rhenium-Catalyzed Desulfurization Reactions of Thiiranes (Thioepoxides), Abdellatif Ibdah, William S. Jenks, and James H. Espenson

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Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 3. Hydrides of Groups 6 and 7, Shiro Koseki, Takeshi Matsushita, and Mark S. Gordon

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Synthesis and Natural Distribution of Anti-inflammatory Alkamides from Echinacea, George A. Kraus, Jaehoon Bae, Lankun Wu, and Evve S. Wurtele

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Use of Allylic Strain To Enforce Stereochemistry. Direct Syntheses of 7,8-Dihydroxycalamenene and Mansonone C, George A. Kraus and Insik Jeon

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Charge Transfer Interaction in the Effective Fragment Potential Method, Hui Li, Mark S. Gordon, and Jan H. Jensen

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Gradients of the Polarization Energy in the Effective Fragment Potential Method, Hui Li, Heather Marie Netzloff, and Mark S. Gordon

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The 1/1 and 2/1 Approximants in the Sc – Mg – Zn Quasicrystal System. Triacontahedral Clusters as Fundamental Building Blocks, Qisheng Lin and John D. Corbett

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Infrared Spectra and Ab Initio Calculations for the F-−(CH4)n (n = 1−8) Anion Clusters, Zoë M. Loh, R. L. Wilson, D. A. Wild, Evan J. Bieske, J. M. Lisy, Bosiljka Njegic, and Mark S. Gordon

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Zn13Sb10:  A Structural and Landau Theoretical Analysis of Its Phase Transitions, Yurij Mozharivskyj, Yuri Janssen, Joel L. Harringa, Alfred Kracher, Alexandra O. Tsokol, and Gordon J. Miller

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Structural variations in Gd5Si4-xSnx: size vs. electronic effects, Yurij Mozharivskyj, Alexandra O. Tsokol, and Gordon J. Miller

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Assessing the Roles of the Constituents of Ionic Liquids in Dynamic Solvation:  Comparison of an Ionic Liquid in Micellar and Bulk Form, Prasun Mukherjee, Jeffrey Aaron Crank, Mintu Halder, Daniel W. Armstrong, and Jacob W. Petrich

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Calculations of Crystal-Melt Interfacial Free Energies by Nonequilibrium Work Measurements, Yan Mu and Xueyu Song

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Crystal-Melt Interfacial Free Energies of Hard-Dumbbell Systems, Yan Mu and Xueyu Song

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Growing Multiconfigurational Potential Energy Surfaces with Applications to X+H2 (X=C,N,O) Reactions, Heather Marie Netzloff, Michael A. Collins, and Mark S. Gordon

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Exploring the Effect of Anharmonicity of Molecular Vibrations on Thermodynamic Properties, Bosiljka Njegic and Mark S. Gordon

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The Structure of the Si9H12 Cluster: A Coupled Cluster and Multi-Reference Perturbation Theory Study, Ryan M. Olson and Mark S. Gordon

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Tribological properties of quasicrystals: Effect of aperiodic versus periodic surface order, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, and Patricia A. Thiel

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A Systematic Multireference Perturbation-Theory Study of the Low-Lying States of SiC3, Jamie Marie Rintelman, Mark S. Gordon, Graham D. Fletcher, and Joseph Ivanic

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Solvent-Induced Amphiphilic Molecular Baskets: Unimolecular Reversed Micelles with Different Size, Shape, and Flexibility, Eui-Hyun Ryu, Jie Yan, Zhenqi Zhong, and Yan Zhao

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An Amphiphilic Molecular Basket Sensitive to Both Solvent Changes and UV Irradiation, Eui-Hyun Ryu and Yan Zhao

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Effect of Surface Functionalization of MCM-41-Type Mesoporous Silica Nanoparticles on the Endocytosis by Human Cancer Cells, Igor I. Slowing, Brian G. Trewyn, and Victor S.-Y. Lin

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Detection of Hg2+ in Aqueous Solutions with a Foldamer-Based Fluorescent Sensor Modulated by Surfactant Micelles, Yan Zhao and Zhenqi Zhong

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Tuning the Sensitivity of a Foldamer-Based Mercury Sensor by Its Folding Energy, Yan Zhao and Zhenqi Zhong

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Electronic Structure Studies of Tetrazolium-Based Ionic Liquids, Deborah D. Zorn, Jerry A. Boatz, and Mark S. Gordon

Submissions from 2005

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Solvent Effects on the SN2 Reaction:  Application of the Density Functional Theory-Based Effective Fragment Potential Method, Ivana Adamovic and Mark S. Gordon

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Influence of Multi-atom Bridging Ligands on the Electronic Structure and Magnetic Properties of Homodinuclear Titanium Molecules, Christine Marie Aikens and Mark S. Gordon

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Immobilized Ionic Liquids as High-Selectivity/High-Temperature/High-Stability Gas Chromatography Stationary Phases, Jared L. Anderson and Daniel W. Armstrong

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Imidomolybdenum(IV) Porphyrin Complexes: Synthesis, Characterization, and Intermetal Imido Transfer Reactivity, Lisa Mary Berreau, Jinyuan Chen, and L. Keith Woo

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Temperature dependence of island growth shapes during submonolayer deposition of Ag on Ag(111), Eric Cox, Maozhi Li, Po-wen Chung, C. Ghosh, T. S. Rahman, Cynthia J. Jenks, James W. Evans, and Patricia A. Thiel

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Quantum Size Effects in Metal Thin Films Grown on Quasicrystalline Substrates, V. Fournée, H. R. Sharma, M. Shimoda, A. P. Tsai, Barış Ünal, A. R. Ross, Thomas A. Lograsso, and Patricia A. Thiel

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Crystal Growth, Structural Transitions, and Magnetic Properties of the Fluorite-Related Osmates:  Sm3OsO7, Eu3OsO7, and Gd3OsO7, William R. Gemmill, Mark D. Smith, Yurij Mozharivskyj, Gordon J. Miller, and Hans-Conrad zur Loye

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A New Superstructure for the BaAl4-Structure Type:  An Experimental and Theoretical Study of La2NiAl7, Delphine Gout, Timothy J. Barker, Olivier Gourdon, and Gordon J. Miller

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Interaction of Glutathione S-Transferase with Hypericin:  A Photophysical Study, Mintu Halder, Pramit Kumar Chowdhury, R. Das, Prasun Mukherjee, W. M. Atkins, and Jacob W. Petrich

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The coloring problem in intermetallics: bonding and properties of Tb3Zn3.6Al7.4 with the La3Al11 structure type, Mi-Kyung Han, Emilia Morosan, Paul C. Canfield, and Gordon J. Miller

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Computational Study of Sulfur Atom-Transfer Reactions from Thiiranes to ER3 (E = As, P; R = CH3, Ph), Abdellatif Ibdah, James H. Espenson, and William S. Jenks

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Cycloaddition of Benzene on Si(100) and Its Surface Conversions, Yousung Jung and Mark S. Gordon

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Theoretical Study of the Solvation of Fluorine and Chlorine Anions by Water, Daniel David Kemp and Mark S. Gordon

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Exploring the Mechanism for the Synthesis of Silsesquioxanes. 4. The Synthesis of T8, Takako Kudo, Kazuya Machida, and Mark S. Gordon

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Electron Tuning of Mg2Cu6Ga5. A Route to Crystalline Approximant and Quasicrystalline Phases, Qisheng Lin and John D. Corbett

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Mg35Cu24Ga53: A Three-Dimensional Cubic Network Composed of Interconnected Cu6Ga6 Icosahedra, Mg-Centered Ga16 Icosioctahedra, and a Magnesium Lattice, Qisheng Lin and John D. Corbett

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Infrared Spectra and ab Initio Calculations for the Cl-−(CH4)n (n = 1−10) Anion Clusters, Zoë M. Loh, Rosemary L. Wilson, Duncan A. Wild, Evan J. Bieske, and Mark S. Gordon

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Gas-Phase Ion Association Provides Increased Selectivity and Sensitivity for Measuring Perchlorate by Mass Spectrometry, P. Kalyani Martinelango, Jared L. Anderson, Purnendu K. Dasgupta, Daniel W. Armstrong, Rida S. Al-Horr, and Rosanne W. Slingsby

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On the High-Temperature Phase Transition of Gd5Si2Ge2, Yurij Mozharivskyj, Alexandra O. Pecharsky, Vitalij K. Pecharsky, and Gordon J. Miller

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Anisotropic Interfacial Free Energies of the Hard-Sphere Crystal−Melt Interfaces, Yan Mu, Andrew Houk, and Xueyu Song

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Photochemistry of Substituted Dibenzothiophene Oxides: The Effect of Trapping Groups1, Mrinmoy Nag and William S. Jenks

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Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?, Ryan M. Olson, Sergey Aleksandrovich Varganov, Mark S. Gordon, Horia Metiu, Steeve Chrétien, Piotr Piecuch, Karol Kowalski, Stanislaw A. Kucharski, and Monika Musial

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Atomic scale coexistence of periodic and quasiperiodic order in a 2-fold Al-Ni-Co decagonal quasicrystal surface, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, and Patricia A. Thiel

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Elastic and inelastic deformations of ethylene-passivated tenfold decagonal Al-Ni-Co quasicrystal surfaces, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, and Patricia A. Thiel

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Sensing Dipole Fields at Atomic Steps with Combined Scanning Tunneling and Force Microscopy, Jeong Young Park, G. M. Sacha, M. Enachescu, D. F. Ogletree, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel, J. J. Sáenz, and M. Salmeron

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Theory and Use of the Pseudophase Model in Gas−Liquid Chromatographic Enantiomeric Separations, Veronica Pino, Andrew W. Lantz, Jared L. Anderson, Alain Berthod, and Daniel W. Armstrong

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Multireference Second-Order Perturbation Theory: How Size Consistent is “Almost Size Consistent”, Jamie Marie Rintelman, Ivana Adamovic, Sergey Aleksandrovich Varganov, and Mark S. Gordon

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Efficient Synthesis of Water-Soluble Calixarenes Using Click Chemistry, Eui-Hyun Ryu and Yan Zhao

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Triazolium-Based Energetic Ionic Liquids, Michael Schmidt, Mark S. Gordon, and Jerry A. Boatz

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High-field behavior of the spin gap compound Sr2Cu(BO3)2, Suchitra E. Sebastian, D. Yin, P. Tanedo, G.A. Jorge, N. Harrison, M. Jaime, Yurij Mozharivskyj, Gordon J. Miller, J. Krzystek, S.A. Zvyagin, and I.R. Fisher

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Terrace selection during equilibration at an icosahedral quasicrystal surface, Barış Ünal, Thomas A. Lograsso, A. R. Ross, Cynthia J. Jenks, and Patricia A. Thiel

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Solvent-Tunable Binding of Hydrophilic and Hydrophobic Guests by Amphiphilic Molecular Baskets, Yan Zhao and Eui-Hyun Ryu

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Oligomeric Cholates: Amphiphilic Foldamers with Nanometer-Sized Hydrophilic Cavities, Yan Zhao and Zhenqi Zhong

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Cholic Acid-Derived Facial Amphiphiles with Different Ionic Characteristics, Zhenqi Zhong, Jie Yan, and Yan Zhao

Submissions from 2004

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Molecular Structures and Potential Energy Surfaces for IHI-·Arn (n = 1−7), Ivana Adamovic and Mark S. Gordon

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Potential Energy Surfaces for the Reactions Si + O2, Ivana Adamovic and Mark S. Gordon

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Multivariate Pattern Matching of Trace Elements in Solids by Laser Ablation Inductively Coupled Plasma-Mass Spectrometry:  Source Attribution and Preliminary Diagnosis of Fractionation, David B. Aeschliman, Stanley J. Bajic, David P. Baldwin, and Robert S. Houk

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Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface, Christine Marie Aikens and Mark S. Gordon

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Structure and Properties of High Stability Geminal Dicationic Ionic Liquids, Jared L. Anderson, Rongfang Ding, Arkady Ellern, and Daniel W. Armstrong

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Anomalous temperature-dependent transport in YbNi2B2C and its correlation to microstructural features, M.A. Avila, Y.Q. Wu, C.L. Condron, Sergey L. Bud'ko, M. J. Kramer, Gordon J. Miller, and Paul C. Canfield

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Dynamic Solvation in Room-Temperature Ionic Liquids, Pramit Kumar Chowdhury, Mintu Halder, L. Sanders, Jared L. Anderson, D. W. Armstrong, Xueyu Song, and Jacob W. Petrich

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Dynamic Solvation in Room-Temperature Ionic Liquids, Pramit Kumar Chowdhury, Mintu Halder, L. Sanders, T. Calhoun, Jared L. Anderson, Daniel W. Armstrong, Xueyu Song, and Jacob W. Petrich

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Binding of Propene on Small Gold Clusters and on Au(111): Simple Rules for Binding Sites and Relative Binding Energies, Steeve Chrétien, Mark S. Gordon, and Horia Metiu