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Submissions from 2011

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On the Formation of “Hypercoordinated” Uranyl Complexes, George Schoendorff, Wibe A. de Jong, Michael J. Van Stipdonk, John K. Gibson, Daniel Rios, Mark S. Gordon, and Theresa Lynn Windus

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Comment on “Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT”, Mingmin Shen, Da-Jiang Liu, Cynthia J. Jenks, and Patricia A. Thiel

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Destabilization of Ag nanoislands on Ag(100) by adsorbed sulfur, Mingmin Shen, Selena M. Russell, Da-Jiang Liu, and Patricia A. Thiel

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Exocytosis of mesoporous silica nanoparticles from mammalian cells: from asymmetric cell-to-cell transfer to protein harvesting, Igor I. Slowing, Juan L. Vivero-Escoto, Yannan Zhao, Kapil Kandel, Chorthip Peeraphatdit, Brian G. Trewyn, and Victor S.Y. Lin

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Electron Affinity of Al13: A Correlated Electronic Structure Study, Quentin Anthony Smith and Mark S. Gordon

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Benzene−Pyridine Interactions Predicted by the Effective Fragment Potential Method, Quentin Anthony Smith, Mark S. Gordon, and Lyudmila V. Slipchenko

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Effective Fragment Potential Study of the Interaction of DNA Bases, Quentin Anthony Smith, Mark S. Gordon, and Lyudmila V. Slipchenko

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Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method, Sarom Sok, Soohaeng Y. Willow, Federico Zahariev, and Mark S. Gordon

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Revisiting the Zintl–Klemm Concept: Alkali Metal Trielides, Fei Wang and Gordon J. Miller

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Chemical Pressure and Rare-Earth Orbital Contributions in Mixed Rare-Earth Silicides La5–xYxSi4 (0 ≤ x ≤ 5), Hui Wang, Karah Jones, and Gordon J. Miller

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A Molecular Debye-Hückel Theory and Its Applications to Electrolyte Solutions, Tiejun Xiao and Xueyu Song

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Controlled Release from Cleavable Polymerized Liposomes upon Redox and pH Stimulation, Shiyong Zhang and Yan Zhao

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Facile Preparation of Organic Nanoparticles by Interfacial Cross-Linking of Reverse Micelles and Template Synthesis of Subnanometer Au−Pt Nanoparticles, Shiyong Zhang and Yan Zhao

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Enhancing Binding Affinity by the Cooperativity between Host Conformation and Host–Guest Interactions, Zhenqi Zhong, Xueshu Li, and Yan Zhao

Submissions from 2010

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Excited-State Intramolecular Hydrogen Atom Transfer of Curcumin in Surfactant Micelles, Ramkrishna Adhikary, Philip J. Carlson, Tak W. Lee, and Jacob W. Petrich

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Fluorescence Spectroscopy of the Retina for Diagnosis of Transmissible Spongiform Encephalopathies, Ramkrishna Adhikary, Prasun Mukherjee, Govindarajan Krishnamoorthy, Robert A. Kunkle, Thomas A. Casey, Mark A. Rasmussen, and Jacob W. Petrich

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Diffusion of Atomic Oxygen on the Si(100) Surface, Pooja Arora, Wei Li, Piotr Piecuch, James W. Evans, Marvin Argulla Albao, and Mark S. Gordon

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Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method, Pooja Arora, Lyudmila V. Slipchenko, Simon P. Webb, Albert DeFusco, and Mark S. Gordon

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Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units, Andrey Asadchev, Veerendra Allada, Jacob Felder, Brett M. Bode, Mark S. Gordon, and Theresa Lynn Windus

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Islands and holes as measures of mass balance in growth of the (√3×√3)R30° phase of Ag on Si(111), Alex Belianinov, Barış Ünal, Ning Lu, Min Ji, Kai-Ming Ho, Cai-Zhuang Wang, Michael C. Tringides, and Patricia A. Thiel

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Enzyme-Catalyzed Hydrolysis of Cellulose in Ionic Liquids: A Green Approach Toward the Production of Biofuels, Sayantan Bose, Daniel W. Armstrong, and Jacob W. Petrich

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Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers, Sarah D. Cady, Klaus Schmidt-Rohr, Jun Wang, Cinque S. Soto, William F. DeGrado, and Mei Hong

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Environmental Effects Dominate the Folding of Oligocholates in Solution, Surfactant Micelles, and Lipid Membranes, Hongkwan Cho and Yan Zhao

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Variation of growth morphology with chemical composition of terraces: Ag on a twofold surface of a decagonal Al-Cu-Co quasicrystal, T. Duguet, Barış Ünal, Yong Han, James W. Evans, J. Ledieu, Cynthia J. Jenks, J.-M. Dubois, V. Fournée, and Patricia A. Thiel

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Concerted C−N and C−H Bond Formation in a Magnesium-Catalyzed Hydroamination, James Francis Dunne, D. Bruce Fulton, Arkady Ellern, and Aaron D. Sadow

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Quantum Mechanical Modeling of Sugar Thermochemistry, Joshua Engelkemier and Theresa Lynn Windus

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Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers, Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Christopher F. Williams, John M. Herbert, Mark S. Gordon, Michael Schmidt, Lyudmila V. Slipchenko, and Anna I. Krylov

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A Paradigm for Blue- or Red-Shifted Absorption of Small Molecules Depending on the Site of π-Extension, Kenneth Hanson, Luke Roskop, Peter I. Djurovich, Federico Zahariev, Mark S. Gordon, and Mark E. Thompson

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Formation and coarsening of Ag(110) bilayer islands on NiAl(110): STM analysis and atomistic lattice-gas modeling, Yong Han, Barış Ünal, Dapeng Jing, Feili Qin, Cynthia J. Jenks, Da-Jiang Liu, Patricia A. Thiel, and James W. Evans

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Nanoscale “Quantum” Islands on Metal Substrates: Microscopy Studies and Electronic Structure Analyses, Yong Han, Barış Ünal, Dapeng Jing, Patricia A. Thiel, and James W. Evans

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Hygroscopic Growth and Deliquescence of NaCl Nanoparticles Mixed with Surfactant SDS, Christopher W. Harmon, Ronald L. Grimm, Theresa M. McIntire, Mark D. Peterson, Bosiljka Njegic, Vanessa M. Angel, Ahmad Alshawa, Joelle S. Underwood, Douglas J. Tobias, R. Benny Gerber, Mark S. Gordon, John C. Hemminger, and Sergey A. Nizkorodov

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Side Reactions of Nitroxide-Mediated Polymerization: N−O versus O−C Cleavage of Alkoxyamines, Jennifer L. Hodgson, Luke Roskop, Mark S. Gordon, Ching Yeh Lin, and Michelle L. Coote

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Reactions of Tris(oxazolinyl)phenylborato Rhodium(I) with C−X (X = Cl, Br, OTf) Bonds: Stereoselective Intermolecular Oxidative Addition, Hung-An Ho, James Francis Dunne, Arkady Ellern, and Aaron D. Sadow

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Book Review of Quantum Chemistry, 2nd Edition, Thomas Holme

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High-Spatial and High-Mass Resolution Imaging of Surface Metabolites of Arabidopsis thaliana by Laser Desorption-Ionization Mass Spectrometry Using Colloidal Silver, Ji Hyun Jun, Zhihong Song, Zhenjiu Liu, Basil Nikolau, Edward S. Yeung, and Young Jin Lee

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Aqueous Solvation of Bihalide Anions, Daniel David Kemp and Mark S. Gordon

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Calculations of the Binding Affinities of Protein-Protein Complexes with the Fast Multipole Method, Bongkeun Kim, Jiming Song, and Xueyu Song

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Rhombohedrally Distorted γ-Brasses Cr1−xFexGa, Hyujin Ko, Olivier Gourdon, Delphine Gout, Eun-Deok Mun, Srinivasa Thimmaiah, and Gordon J. Miller

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Divergent Approach to Flavones and Aurones via Dihaloacrylic Acids. Unexpected Dependence on the Halogen Atom, George A. Kraus and Vinayak Gupta

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Synthesis of Azafluorenone Antimicrobial Agents, George A. Kraus and Aaron Kempema

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K23Au12Sn9—An Intermetallic Compound Containing a Large Gold−Tin Cluster: Synthesis, Structure, and Bonding, Bin Li, Sung-Jin Kim, Gordon J. Miller, and John D. Corbett

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Development of an Icosahedral Quasicrystal and Two Approximants in the Ca-Au-Sn System: Syntheses and Structural Analyses, Qisheng Lin and John D. Corbett

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M3(Au,Ge)19 and M3.25(Au,Ge)18 (M = Ca, Yb): Distinctive Phase Separations Driven by Configurational Disorder in Cubic YCd6-type Derivatives, Qisheng Lin and John D. Corbett

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Multiple Nonstoichiometric Phases with Discrete Composition Ranges in the CaAu5-CaAu4Bi-BiAu2 System. A Case Study of the Chemistry of Spinodal Decomposition, Qisheng Lin and John D. Corbett

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Development of a scanning angle total internal reflection Raman spectrometer, Kristopher J. McKee and Emily A. Smith

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Controlling Magnetism of a Complex Metallic System Using Atomic Individualism, Yaroslav Mudryk, Durga Paudyal, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., Sumohan Misra, and Gordon J. Miller

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Conversion of a Zinc Disilazide to a Zinc Hydride Mediated by LiCl, Debabrata Mukherjee, Arkady Ellern, and Aaron D. Sadow

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Catalytic Role for Water in the Atmospheric Production of ClNO, Bosiljka Njegic, Jonathan D. Raff, Barbar J. Finlayson-Pitts, Mark S. Gordon, and R. Benny Gerber

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Singlet and Triplet Potential Surfaces for the O 2 + C 2 H 4 Reaction, Kyoyeon Park, Aaron C. West, Erica Raheja, Bernhard Sellner, Hans Lischka, Theresa Lynn Windus, and William L. Hase

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Influence of Y substitutions on the magnetism of Gd5Ge4, Durga Paudyal, Yaroslav Mudryk, Vitalij K. Pecharsky, Sumohan Misra, Gordon J. Miller, and Karl A. Gschneidner Jr.

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Open-Shell Formulation of the Fragment Molecular Orbital Method, Spencer Pruitt, Dmitri G. Fedorov, Kazuo Kitaura, and Mark S. Gordon

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Selenium-Modified TiO2 and Its Impact on Photocatalysis, Erin M. Rockafellow, Jessica M. Haywood, Travis Witte, Robert S. Houk, and William S. Jenks

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ORMAS-SCF Study of Silicon (100) Surface Clusters, Luke Roskop and Mark S. Gordon

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Low-temperature adsorption of H2S on Ag(111), Selena M. Russell, Da-Jiang Liu, Maki Kawai, Yousoo Kim, and Patricia A. Thiel

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Periodic step arrays on the aperiodic i-Al-Pd-Mn quasicrystal surface at high temperature, Y. Sato, Barış Ünal, Thomas A. Lograsso, Patricia A. Thiel, A. K. Schmid, T. Duden, N. C. Bartelt, and K. F. McCarty

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Gas Phase Computational Studies on the Competition between Nitrile and Water Ligands in Uranyl Complexes, George Schoendorff, Wibe A. de Jong, Mark S. Gordon, and Theresa Lynn Windus

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Gas Phase Computational Studies on the Competition between Nitrile and Water Ligands in Uranyl Complexes, George Schoendorff, Wibe A. de Jong, Mark S. Gordon, and Theresa Lynn Windus

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Mesoporous silica nanoparticles: structural design and applications, Igor I. Slowing, Juan Luis Vivero-escoto, Brian G. Trewyn, and Victor S.Y. Lin

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Petroleomic Analysis of Bio-oils from the Fast Pyrolysis of Biomass: Laser Desorption Ionization−Linear Ion Trap−Orbitrap Mass Spectrometry Approach, Erica A. Smith and Young Jin Lee

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Copper-Catalyzed Allylic Substitution, Levi M. Stanley and John F. Hartwig

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Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals, Patricia A. Thiel, Mingmin Shen, Da-Jiang Liu, and James W. Evans

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Pd2.28(1)Zn10.37(1)Al0.35(1), a ternary y-brass-type structure, Srinivasa Thimmaiah and Gordon J. Miller

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Lattice expansion in islands stabilized by electron confinement: Ag on Si(111)-7×7, Barış Ünal, Alex Belianinov, Patricia A. Thiel, and Michael C. Tringides

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EuAgxAl11−x with the BaHg11-Type Structure: Composition, Coloring, and Competition with the BaCd11-Type Structure, Fei Wang, Karen N. Pearson, Warren E. Straszheim, and Gordon J. Miller

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Structural and Magnetic Characteristics of Gd5GaxSi4−x, Hui Wang, Sumohan Misra, Fei Wang, and Gordon J. Miller

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Weak bonding of Zn in an Al-based approximant based on surface measurements, Chad D. Yuen, Barış Ünal, Dapeng Jing, and Patricia A. Thiel

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Facile Synthesis of Multivalent Water-Soluble Organic Nanoparticles via “Surface Clicking” of Alkynylated Surfactant Micelles, Shiyong Zhang and Yan Zhao

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Rapid Release of Entrapped Contents from Multi-Functionalizable, Surface Cross-Linked Micelles upon Different Stimulation, Shiyong Zhang and Yan Zhao

Submissions from 2009

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Solvation Dynamics of the Fluorescent Probe PRODAN in Heterogeneous Environments: Contributions from the Locally Excited and Charge-Transferred States, Ramkrishna Adhikary, Charles A. Barnes, and Jacob W. Petrich

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Excited-State Intramolecular Hydrogen Atom Transfer and Solvation Dynamics of the Medicinal Pigment Curcumin, Ramkrishna Adhikary, Prasun Mukherjee, Tak W. Kee, and Jacob W. Petrich

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The Binding of Ag+ and Au+ to Ethene, Nina J. Barnett, Lyudmila V. Slipchenko, and Mark S. Gordon

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Considerations for the Construction of the Solvation Correlation Function and Implications for the Interpretation of Dielectric Relaxation in Proteins, Sayantan Bose, Ramkrishna Adhikary, Prasun Mukherjee, Xueyu Song, and Jacob W. Petrich

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Influence of Chiral Ionic Liquids on Stereoselective Fluorescence Quenching by Photoinduced Electron Transfer in a Naproxen Dyad, Sayantan Bose, Aruna B. Wijeratne, Aniket Thite, George A. Kraus, Daniel W. Armstrong, and Jacob W. Petrich

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Effects of amantadine on the dynamics of membrane-bound influenza A M2 transmembrane peptide studied by NMR relaxation, Sarah D. Cady and Mei Hong

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Structure and Function of the Influenza A M2 Proton Channel, Sarah D. Cady, Wenbin Luo, Fanghao Hu, and Mei Hong

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Structure of Amantadine-Bound M2 Transmembrane Peptide of Influenza A in Lipid Bilayers from Magic-Angle-Spinning Solid-State NMR: The Role of Ser31 in Amantadine Binding, Sarah D. Cady, Tatiana V. Mishanina, and Mei Hong

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Temperature Scaling Method for Markov Chains, Lonnie D. Crosby and Theresa Lynn Windus

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Twofold surface of the decagonal Al-Cu-Co quasicrystal, T. Duguet, Barış Ünal, M. C. de Weerd, J. Ledieu, R. A. Ribeiro, Paul C. Canfield, S. Deloudi, W. Steurer, Cynthia J. Jenks, J.-M. Dubois, V. Fournée, and Patricia A. Thiel

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Probing Solvation by Alcohols and Water with 7-Azaindole, F. Gai, R. L. Rich, Y. Chen, and Jacob W. Petrich

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Accurate Methods for Large Molecular Systems, Mark S. Gordon, Jonathan Michael Mullin, Spencer Pruitt, Luke Roskop, Lyudmila V. Slipchenko, and Jerry A. Boatz

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Structure Determination of Two Modulated γ-Brass Structures in the Zn−Pd System through a (3 + 1)-Dimensional Space Description, Olivier Gourdon, Zunbeltz Izaola, Luis Elcoro, Vaclav Petrickek, and Gordon J. Miller

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R5Pn3-type Phases of the Heavier Trivalent Rare-Earth-Metal Pnictides (Pn = Sb, Bi): New Phase Transitions for Er5Sb3 and Tm5Sb3, Shalabh Gupta, E. Alejandro Leon-Escamilla, Fei Wang, Gordon J. Miller, and John D. Corbett

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Accurate Measurement of Methyl 13C Chemical Shifts by Solid-State NMR for the Determination of Protein Side Chain Conformation: The Influenza A M2 Transmembrane Peptide as an Example, Mei Hong, Tatiana V. Mishanina, and Sarah D. Cady

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Intramolecular Amide Stacking and Its Competition with Hydrogen Bonding in a Small Foldamer, William H. James III, Christian W. Müller, Evan G. Buchanan, Michael G. D. Nix, Li Guo, Luke Roskop, Mark S. Gordon, Lyudmila V. Slipchenko, Samuel H. Gellman, and Timothy S. Zwier

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Modulation of Carbene Spin State Population through Precursor Photophysics, William S. Jenks, Melanie J. Heying, and Erin M. Rockafellow

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Reaction of Dicarbomethoxycarbene with Thiophene Derivatives, William S. Jenks, Melanie J. Heying, Stacey A. Stoffregen, and Erin M. Rockafellow

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Nanoscale Friction Switches: Friction Modulation of Monomolecular Assemblies Using External Electric Fields, K. S. Kanaga Karuppiah, Yibo Zhou, L. Keith Woo, and Sriram Sundararajan

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The Impact of Nanoscience Context on Multiple Choice Chemistry Items, Karen Knaus, Kristen Murphy, and Thomas Holme

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A Flexible Synthesis of 2,3-Disubstituted Indoles from Aminobenzyl Phosphonium Salts. A Direct Synthesis of Rutaecarpine, George A. Kraus and Haitao Guo

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Quinones as Key Intermediates in Natural Products Synthesis. Syntheses of Bioactive Xanthones from Hypericum perforatum, George A. Kraus and John Mengwasser

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A Convenient Synthesis of Type A Procyanidins, George A. Kraus, Yi Yuan, and Aaron Kempema

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Gold Tetrahedra as Building Blocks in K3Au5Tr (Tr = In, Tl) and Rb2Au3Tl and in Other Compounds: A Broad Group of Electron-Poor Intermetallic Phases, Bin Li, Sung-Jin Kim, Gordon J. Miller, and John D. Corbett

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Synthesis, Structure, and Bonding in K12Au21Sn4. A Polar Intermetallic Compound with Dense Au20 and Open AuSn4 Layers, Bin Li, Sung-Jin Kim, Gordon J. Miller, and John D. Corbett

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Centric and Non-centric Ca3Au~7.5Ge~3.5: Electron-Poor Derivatives of La3Al11. Syntheses, Structures, and Bonding Analyses, Qisheng Lin and John D. Corbett

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Immobilization of the Influenza A M2 Transmembrane Peptide in Virus Envelope−Mimetic Lipid Membranes: A Solid-State NMR Investigation, Wenbin Luo, Sarah D. Cady, and Mei Hong

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A Simple and Mild Synthesis of 1H-Isochromenes and (Z)-1-Alkylidene-1,3-dihydroisobenzofurans by the Iodocyclization of 2-(1-Alkynyl)benzylic Alcohols, Raffaella Mancuso, Saurabh Mehta, Bartolo Gabriele, Giuseppe Salerno, William S. Jenks, and Richard C. Larock

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Structure of Large Nitrate−Water Clusters at Ambient Temperatures: Simulations with Effective Fragment Potentials and Force Fields with Implications for Atmospheric Chemistry, Yifat Miller, Jennie L. Thomas, Daniel David Kemp, Barbar J. Finlayson-Pitts, Mark S. Gordon, Douglas J. Tobias, and R. Benny Gerber

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Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene, Noriyuki Minezawa and Mark S. Gordon

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Gadolinium scandium germanide, Gd2Sc3Ge4, Sumohan Misra and Gordon J. Miller

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Alanine: Then There Was Water, Jonathan M. Mullin and Mark S. Gordon