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Submissions from 2012

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Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques, Simon Steinberg, Jakoah Brgoch, Gordon J. Miller, and Gerd Meyer

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Direct Dynamics Simulation of Dioxetane Formation and Decomposition Via the Singlet ·O–O–CH2–CH2· Biradical: Non-RRKM Dynamics, Rui Sun, Kyoyeon Park, Wibe A. de Jong, Hans Lischka, Theresa Lynn Windus, and William L. Hase

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Surface Doping Quantum Dots with Chemically Active Native Ligands: Controlling Valence without Ligand Exchange, Elham Tavasoli, Yijun Guo, Pranaw Kunal, Javier Grajeda, Allison Gerber, and Javier Vela

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Aggregation and Dynamics of Oligocholate Transporters in Phospholipid Bilayers Revealed by Solid-State NMR Spectroscopy, Tuo Wang, Lakmini Sandachaya Widanapathirana, and Yan Zhao

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Aromatically Functionalized Cyclic Tricholate Macrocycles: Aggregation, Transmembrane Pore Formation, Flexibility, and Cooperativity, Lakmini Sandachaya Widanapathirana and Yan Zhao

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Effects of Amphiphile Topology on the Aggregation of Oligocholates in Lipid Membranes: Macrocyclic versus Linear Amphiphiles, Lakmini Sandachaya Widanapathirana and Yan Zhao

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Theoretical Study of the Binding of Silane (SiH4) with Borane (BH3), Diborane (B2H6), and Boron Trichloride (BCl3): The Role of Core–Electron Correlation, Peng Xu, Mark S. Gordon, and Binh Nguyen

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Nonclassical β-Hydrogen Elimination of Hydrosilazido Zirconium Compounds via Direct Hydrogen Transfer, KaKing Yan, Arkady Ellern, and Aaron D. Sadow

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Preferential surface oxidation of Gd in Gd5Ge4, Chad D. Yuen, Gordon J. Miller, and Patricia A. Thiel

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Effects of Micelle Properties on the Conformation of Oligocholates and Importance of Rigidity of Foldamers, Shiyong Zhang and Yan Zhao

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Template Synthesis of Subnanometer Gold Clusters in Interfacially Cross-Linked Reverse Micelles Mediated by Confined Counterions, Shiyong Zhang and Yan Zhao

Submissions from 2011

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Controlled fabrication of colloidal semiconductor-metal hybrid heterostructures: Site selective metal photo deposition, Mussie G. Alemseghed, Thanthirige Purnima Anuththara Ruberu, and Javier Vela

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Comparison of the Dielectric Response Obtained from Fluorescence Upconversion Measurements and Molecular Dynamics Simulations for Coumarin 153−Apomyoglobin Complexes and Structural Analysis of the Complexes by NMR and Fluorescence Methods, Sayantan Bose, Ramkrishna Adhikary, Charles A. Barnes, D. Bruce Fulton, Mark S. Hargrove, Xueyu Song, and Jacob W. Petrich

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Comparison of the Dielectric Response Obtained from Fluorescence Upconversion Measurements and Molecular Dynamics Simulations for Coumarin 153−Apomyoglobin Complexes and Structural Analysis of the Complexes by NMR and Fluorescence Methods, Sayantan Bose, Ramkrishna Adhikary, Charles A. Barnes, D. Bruce Fulton, Mark S. Hargrove, Xueyu Song, and Jacob W. Petrich

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Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering, Jakoah Brgoch, Christian Goerens, Boniface P.T. Fokwa, and Gordon J. Miller

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Specific Binding of Adamantane Drugs and Direction of their Polar Amines in the Pore of the Influenza M2 Transmembrane Domain in Lipid Bilayers and Dodecylphosphocholine Micelles Determined by NMR Spectroscopy, Sarah D. Cady, Jun Wang, Yibing Wu, William F. DeGrado, and Mei Hong

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Membrane-Dependent Effects of a Cytoplasmic Helix on the Structure and Drug Binding of the Influenza Virus M2 Protein, Sarah D. Cady, Tuo Wang, and Mei Hong

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Water-Templated Transmembrane Nanopores from Shape-Persistent Oligocholate Macrocycles, Hongkwan Cho, Lakmini Sandachaya Widanapathirana, and Yan Zhao

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Translocation of Hydrophilic Molecules across Lipid Bilayers by Salt-Bridged Oligocholates, Hongkwan Cho and Yan Zhao

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Solvent-Induced Shifts in Electronic Spectra of Uracil, Albert DeFusco, Joseph Ivanic, Michael Schmidt, and Mark S. Gordon

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Modeling Solvent Effects on Electronic Excited States, Albert DeFusco, Noriyuki Minezawa, Lyudmila V. Slipchenko, Federico Zahariev, and Mark S. Gordon

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Anharmonicity of Weakly Bound M+−H2 Complexes, Nuwan De Silva, Bosiljka Njegic, and Mark S. Gordon

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Implementation of Dynamical Nucleation Theory Effective Fragment Potentials Method for Modeling Aerosol Chemistry, Ajitha Devarajan, Theresa Lynn Windus, and Mark S. Gordon

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Nanodomains due to Phason Defects at a Quasicrystal Surface, T. Duguet, Barış Ünal, J. Ledieu, J.-M. Dubois, V. Fournée, and Patricia A. Thiel

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Tris(oxazolinyl)boratomagnesium-Catalyzed Cross-Dehydrocoupling of Organosilanes with Amines, Hydrazine, and Ammonia, James Francis Dunne, Steven R. Neal, Joshua Engelkemier, Arkady Ellern, and Aaron D. Sadow

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Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Synthesis, Crystal Chemistry and Magnetism, Christian Goerens, Jakoah Brgoch, Gordon J. Miller, and Boniface P.T. Fokwa

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Unique challenges accompany thick-shell CdSe/nCdS (n > 10) nanocrystal synthesis, Yijun Guo, Kyle Marchuk, Siddharth Sampat, Rachel Abraham, Ning Fang, Anton V. Malko, and Javier Vela

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Phenyloxenium Ions: More Like Phenylnitrenium Ions than Isoelectronic Phenylnitrenes?, Patrick J. Hanway and Arthur Winter

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Far-from-equilibrium film growth on alloy surfaces: Ni and Al on NiAl(110), Yong Han, Dapeng Jing, Baris Unal, Patricia A. Thiel, and James W. Evans

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Assessment Data and Decision Making in Teaching, Thomas Holme

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Assessing Conceptual versus Algorithmic Knowledge: Are We Engendering New Myths in Chemical Education?, Thomas Holme and Kristen Murphy

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Assessing Conceptual and Algorithmic Knowledge in General Chemistry with ACS Exams, Thomas Holme and Kristen L. Murphy

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Conformational plasticity of the influenza A M2 transmembrane helix in lipid bilayers under varying pH, drug binding, and membrane thickness, Fanghao Hu, Wenbin Luo, Sarah D. Cady, and Mei Hong

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Synthesis of Monomeric Fe(II) and Ru(II) Complexes of Tetradentate Phosphines, Barun Jana, Arkady Ellern, Oleg Pestovsky, Aaron D. Sadow, and Andreja Bakac

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Calculations of the Second Virial Coefficients of Protein Solutions with an Extended Fast Multipole Method, Bongkeun Kim and Xueyu Song

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A Valid and Reliable Instrument for Cognitive Complexity Rating Assignment of Chemistry Exam Items, Karen Knaus, Kristen Murphy, Anja Blecking, and Thomas Holme

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Ab Initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds, Takako Kudo, Tetsuya Taketsugu, and Mark S. Gordon

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Ca14Au46Sn5: a “Colored” Gd14Ag51-type Structure Containing Columns of Well-Differentiated Hexagonal Gold Stars, Qisheng Lin and John D. Corbett

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Exploratory Syntheses and Structures of SrAu4.3In1.7 and CaAg3.5In1.9: Electron-Poor Intermetallics with Diversified Polyanionic Frameworks That Are Related to YCd6-Type Quasicrystal, Qisheng Lin and John D. Corbett

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Fe-Fe adatom interaction and growth morphology on graphene, Xiaojie Liu, Cai-Zhuang Wang, Myron Hupalo, Wen-Cai Lu, Patricia A. Thiel, Kai-Ming Ho, and Michael C. Tringides

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Concerted C–N/C–H Bond Formation in Highly Enantioselective Yttrium(III)-Catalyzed Hydroamination, Kuntal Manna, Marissa L. Kruse, and Aaron D. Sadow

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Comment on “Origin of Friction Anisotropy on a Quasicrystal Surface”, K. McLaughlin, D. Rabson, and Patricia A. Thiel

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Implementation of the Analytic Energy Gradient for the Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Method: Application to Excited-State Molecular Dynamics Simulations, Noriyuki Minezawa, Nuwan De Silva, Federico Zahariev, and Mark S. Gordon

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Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach, Noriyuki Minezawa and Mark S. Gordon

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Coordinatively Saturated Tris(oxazolinyl)borato Zinc Hydride-Catalyzed Cross Dehydrocoupling of Silanes and Alcohols, Debabrata Mukherjee, Richard R. Thompson, Arkady Ellern, and Aaron D. Sadow

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Quasi-Degenerate Second-Order Perturbation Theory for Occupation Restricted Multiple Active Space Self-Consistent Field Reference Functions, Luke Roskop and Mark S. Gordon

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Expanding the one-dimensional CdS-CdSe composition landscape: Axially anisotropic CdS1- xSex nanorods, Thanthirige Purnima Anuththara Ruberu and Javier Vela

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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