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Submissions from 2010

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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

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A Combined Effective Fragment Potential–Fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications, Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura, and Mark S. Gordon

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Efficient Construction of Oligocholate Foldamers via “Click” Chemistry and Their Tolerance of Structural Heterogeneity, Xingang Pan and Yan Zhao

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Ligand Exchange Reactions and Hydroamination with Tris(oxazolinyl)borato Yttrium Compounds, Andrew V. Pawlikowski, Arkady Ellern, and Aaron D. Sadow

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Solid-State 13C NMR Characterization of Carbon-Modified TiO2, Erin M. Rockafellow, Xiaowen Fang, Brian G. Trewyn, Klaus Schmidt-Rohr, and William S. Jenks

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Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives, George Schoendorff, Theresa Lynn Windus, and Wibe A. de Jong

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Accelerated coarsening of Ag adatom islands on Ag(111) due to trace amounts of S: Mass-transport mediated by Ag–S complexes, Mingmin Shen, Da-Jiang Liu, Cynthia J. Jenks, Patricia A. Thiel, and James W. Evans

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Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study, Lyudmila V. Slipchenko and Mark S. Gordon

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Solvation Dynamics in Ionic Fluids: An Eextended Debye–Hückel Dielectric Continuum Model, Xueyu Song

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Gd5Si4−xPx: Targeted Structural Changes through Increase in Valence Electron Count, Volodymyr Svitlyk, Gordon J. Miller, and Yurij Mozharivskyj

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Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State, Jaroslaw J. Szymczak, Mario Barbatti, Jason T. Soo Hoo, Jaclyn A. Adkins, Theresa Lynn Windus, Dana Nachtigallová, and Hans Lischka

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Coarsening of Two-Dimensional Nanoclusters on Metal Surfaces, Patricia A. Thiel, Mingmin Shen, Da-Jiang Liu, and James W. Evans

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Structure and Growth of Height-Selected Ag Islands on Fivefold i-AlPdMn Quasicrystalline Surfaces: STM Analysis and Step Dynamics Modeling, Barış Ünal, V. Fournée, Patricia A. Thiel, and James W. Evans

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Work function of a quasicrystal surface: Icosahedral Al–Pd–Mn, Barış Ünal, Yu Sato, N. C. Bartelt, T. Duden, Cynthia J. Jenks, A. K. Schmid, and Patricia A. Thiel

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EuAgxAl11−x with the BaCd11-Type Structure: Phase Width, Coloring, and Electronic Structure, Fei Wang, Karen Nordell Pearson, and Gordon J. Miller

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Discovery of Spiro-Piperidine Inhibitors and Their Modulation of the Dynamics of the M2 Proton Channel from Influenza A Virus, Jun Wang, Sarah D. Cady, Victoria Balannik, Lawrence H. Pinto, William F. DeGrado, and Mei Hong

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Phase Diagrams of Binary Alloys Calculated from a Density Functional Theory, Vadim B. Warshavsky and Xueyu Song

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O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level, Aaron C. West, Joshua S. Kretchmer, Bernhard Sellner, Kyoyeon Park, William L. Hase, Hans Lischka, and Theresa Lynn Windus

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Lewis Acid-Mediated β-Hydride Abstraction Reactions of Divalent M(C(SiHMe2)3)2THF2 (M = Ca, Yb), KaKing Yan, Brianna M. Upton, Arkady Ellern, and Aaron D. Sadow

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To What Extent Does the Zintl−Klemm Formalism Work? The Eu(Zn1−xGex)2 Series, Tae-Soo You, Sven Lidin, Olivier Gourdon, Yaqiao Wu, and Gordon J. Miller

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Theoretical Interpretation of the Structural Variations along the Eu(Zn1−xGex)2 (0 ≤ x ≤ 1) Series, Tae-Soo You and Gordon J. Miller

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Conformation of Oligocholate Foldamers with 4-Aminobutyroyl Spacers, Yan Zhao

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Spacer-Dependent Folding and Aggregation of Oligocholates in SDS Micelles, Yan Zhao

Submissions from 2008

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Influence of Chiral Ionic Liquids on the Excited-State Properties of Naproxen Analogs, Ramkrishna Adhikary, Sayantan Bose, Prasun Mukherjee, Aniket Thite, George A. Kraus, Aruna B. Wijeratne, Pritesh S. Sharma, Daniel W. Armstrong, and Jacob W. Petrich

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Easily Prepared Chiral Scorpionates: Tris(2-oxazolinyl)boratoiridium(I) Compounds and Their Interactions with MeOTf, Benjamin Baird, Andrew V. Pawlikowski, Jiachun Su, Jerzy W. Wiench, Marek Pruski, and Aaron D. Sadow

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Photochemistry of N-Acetyl-, N-Trifluoroacetyl-, N- Mesyl-, and N-Tosyldibenzothiophene Sulfilimines, Vasumathi Desikan, Yonglin Liu, John P. Toscano, and William S. Jenks

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A New Scorpionate Ligand: Tris(4,4-dimethyl-2-oxazolinyl)borate and Its Zirconium(IV) Complexes, James Francis Dunne, Jiachun Su, Arkady Ellern, and Aaron D. Sadow

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Ladders of a Magnetically Active Element in the Structure of the Novel Complex Boride Ti9Fe2Ru18B8: Synthesis, Structure, Bonding, and Magnetism, Boniface P.T. Fokwa, German D. Samolyuk, Gordon J. Miller, and Richard Dronskowski

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Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method, Yingbin Ge, Mark S. Gordon, Piotr Piecuch, Marta Wloch, and Jeffrey R. Gour

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An Application of the “Coloring Problem”:  Structure−Composition−Bonding Relationships in the Magnetocaloric Materials LaFe13-xSix, Mi-Kyung Han and Gordon J. Miller

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Kinetics of Facile Bilayer Island Formation at Low Temperature: Ag/NiAl(110), Yong Han, Barış Ünal, Feili Qin, Dapeng Jing, Cynthia J. Jenks, Da-Jiang Liu, Patricia A. Thiel, and James W. Evans

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Variation of the magnetic ordering in GdT2Zn20 (T=Fe, Ru, Os, Co, Rh and Ir) and its correlation with the electronic structure of isostructural YT2Zn20, Shuang Jia, Ni Ni, G. D. Samolyuk, A. Safa-Sefat, K. Dennis, Hyunjin Ko, Gordon J. Miller, Sergey L. Bud'ko, and Paul C. Canfield

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An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules, Daniel David Kemp and Mark S. Gordon

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A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership, Joseph Kenny, Curtis Janssen, Mark S. Gordon, Masha Sosonkina, and Theresa Lynn Windus

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Ab Initio QM/MM Molecular Dynamics Study on the Excited-State Hydrogen Transfer of 7-Azaindole in Water Solution, Daisuke Kina, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu, and Mark S. Gordon

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One-Pot Synthesis of 2-Substituted Indoles from 2-Aminobenzyl Phosphonium Salts. A Formal Total Synthesis of Arcyriacyanin A, George A. Kraus and Haitao Guo

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Fluorinated Analogs of Malachite Green: Synthesis and Toxicity, George A. Kraus, Insik Jeon, Marit Nilsen-Hamilton, Ahmed M. Awad, Jayeeta Banerjee, and Bahram Parvin

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Direct Synthesis of Chrysosplenol D, George A. Kraus and Sudipta Roy

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Ab Initio Molecular Orbital Study on the Ge-, Sn-, Zr- and Si/Ge-Mixed Silsesquioxanes, Takako Kudo, Mitsutoshi Akasaka, and Mark S. Gordon

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Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium, Hui Li, Jerry A. Boatz, and Mark S. Gordon

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Exploration of complex multilayer film growth morphologies: STM analysis and predictive atomistic modeling for Ag on Ag(111), Maozhi Li, P.-W. Chung, E. Cox, Cynthia J. Jenks, Patricia A. Thiel, and James W. Evans

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Approximant Phases and an Icosahedral Quasicrystal in the Ca–Au–Ga System. The Influence of Size over Electronic Factors, Qisheng Lin and John D. Corbett

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Interpenetrating Networks of Three-dimensional Penrose Tiles in CaAu3Ga, the Structurally Simplest Cubic Approximant of an Icosahedral Quasicrystal, Qisheng Lin and John D. Corbett

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Li14.7Mg36.8Cu21.5Ga66: An Intermetallic Representative of a Type IV Clathrate, Qisheng Lin and John D. Corbett

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Synthesis, Structure, and Bonding of Sc4MgxCu15-xGa~7.5 (x = 0, 0.5): Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic Mg2Cu6Ga5, Qisheng Lin, Sven Lidin, and John D. Corbett

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Nanojets, Electrospray, and Ion Field Evaporation: Molecular Dynamics Simulations and Laboratory Experiments, W. D. Luedtke, Uzi Landman, Y.-H. Chiu, D. J. Levandier, R. A. Dressler, S. Sok, and Mark S. Gordon

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Catalytic C−H Insertions Using Iron(III) Porphyrin Complexes, Harun M. Mbuvi and L. Keith Woo

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Gd5−xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure, Bonding, and Magnetism, Sumohan Misra and Gordon J. Miller

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Dynamic Solvation in Phosphonium Ionic Liquids:  Comparison of Bulk and Micellar Systems and Considerations for the Construction of the Solvation Correlation Function, C(t), Prasun Mukherjee, Jeffrey Aaron Crank, Pritesh S. Sharma, Aruna B. Wijeratne, Ramkrishna Adhikary, Sayantan Bose, Daniel W. Armstrong, and Jacob W. Petrich

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Predicting Accurate Vibrational Frequencies for Highly Anharmonic Systems, Bosiljka Njegic and Mark S. Gordon

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Reaction mechanism of the direct gas phase synthesis of H2O2 catalyzed by Au3, Bosiljka Njegic and Mark S. Gordon

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Friction anisotropy: A unique and intrinsic property of decagonal quasicrystals, Jeong Young Park, D. F. Ogletree, M. Salmeron, Cynthia J. Jenks, Patricia A. Thiel, J. Brenner, and J.-M. Dubois

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Fluorescence-Based Method, Exploiting Lipofuscin, for Real-Time Detection of Central Nervous System Tissues on Bovine Carcasses, Holger Schonenbrucher, Ramkrishna Adhikary, Prasun Mukherjee, Thomas A. Casey, Mark A. Rasmussen, Frank D. Maistrovich, Amir N. Hamir, Marcus E. Kehrli Jr., Jurgen A. Richt, and Jacob W. Petrich

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Novel Self-Organized Structure of a Ag-S Complex on the Ag(111) Surface below Room Temperature, Mingmin Shen, Da-Jiang Liu, Cynthia J. Jenks, and Patricia A. Thiel