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Submissions from 2013

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Electronically Induced Ferromagnetic Transitions in Sm5Ge4-Type Magnetoresponsive Phases, Jinlei Yao, Yuemei Zhang, Peng L. Wang, Laura Lutz-Kappelman, Gordon J. Miller, and Yurij Mozharivskyj

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Structure of the Clean Gd5Ge4(010) Surface, Chad D. Yuen, Gordon J. Miller, Cai-Zhuang Wang, and Patricia A. Thiel

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Functional Derivatives of Meta-Generalized Gradient Approximation (Meta-GGA) Type Exchange-Correlation Density Functionals, Federico Zahariev, Sarom Sok Leang, and Mark S. Gordon

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Magnetic Ordering in Tetragonal 3d Metal Arsenides M2As (M = Cr, Mn, Fe): An Ab Initio Investigation, Yuemei Zhang, Jakoah Brgoch, and Gordon J. Miller

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Conformationally Controlled Oligocholate Membrane Transporters: Learning through Water Play, Yan Zhao, Hongkwan Cho, Lakmini Sandachaya Widanapathirana, and Shiyong Zhang

Submissions from 2012

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Photochemical versus Thermal Synthesis of Cobalt Oxyhydroxide Nanocrystals, Samuel R. Alvarado, Yijun Guo, Thanthirige Purnima Anuththara Ruberu, Andreja Bakac, and Javier Vela

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C–H Insertion Catalyzed by Tetratolylporphyrinato Methyliridium via a Metal–Carbene Intermediate, Bernie Anding, Jakoah Brgoch, Gordon J. Miller, and L. Keith Woo

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Olefin Cyclopropanation Catalyzed by Iridium(III) Porphyrin Complexes, Bernie Anding, Arkady Ellern, and L. Keith Woo

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New Multithreaded Hybrid CPU/GPU Approach to Hartree−Fock, Andrey Asadchev and Mark S. Gordon

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Determination of the Concentration of Potential Efflux Pump Inhibitors, Pheophorbide a and Pyropheophorbide a, in the Feces of Animals by Fluorescence Spectroscopy, Charles A. Barnes, Sharon L. Rasmussen, Jacob W. Petrich, and Mark A. Rasmussen

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Creating nanoscale Ag patterns on the Si(111)–(√3 × √3)R30°-Ag surface via guided self-assembly, Alex Belianinov, Barış Ünal, Michael C. Tringides, and Patricia A. Thiel

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High Island Densities and Long Range Repulsive Interactions: Fe on Epitaxial Graphene, Steven Michael Binz, Myron Hupalo, Xiaojie Liu, Cai-Zhuang Wang, Wen-Cai Lu, Patricia A. Thiel, Kai-Ming Ho, E. H. Conrad, and Michael C. Tringides

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Validation of Interstitial Iron and Consequences of Nonstoichiometry in Mackinawite (Fe1+xS), Jakoah Brgoch and Gordon J. Miller

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Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient, Kurt Ryan Brorsen, Noriyuki Minezawa, Feng Xu, Theresa Lynn Windus, and Mark S. Gordon

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High-Resolution Mass Spectrometric Characterization of Molecules on Biochar from Pyrolysis and Gasification of Switchgrass, D. Paul Cole, Erica A. Smith, and Young Jin Lee

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Anharmonicity of Weakly Bound Li+−(H2)n (n = 1−3) Complexes, Nuwan De Silva, Bosiljka Njegic, and Mark S. Gordon

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Chemical contrast in STM imaging of transition metal aluminides, T. Duguet and Patricia A. Thiel

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Classroom Response Systems Have Not “Crossed the Chasm”: Estimating Numbers of Chemistry Faculty Who Use Clickers, Mary E. Emenike and Thomas Holme

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Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method, Graham D. Fletcher, Dmitri G. Fedorov, Spencer Pruitt, Theresa Lynn Windus, and Mark S. Gordon

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Fragmentation Methods: A Route to Accurate Calculations on Large Systems, Mark S. Gordon, Dmitri G. Fedorov, Spencer Pruitt, and Lyudmila V. Slipchenko

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Heteroaryl Oxenium Ions Have Diverse and Unusual Low-Energy Electronic States, Patrick J. Hanway and Arthur Winter

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Review of Nature of Science in General Chemistry Textbooks, Thomas Holme

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The ACS Exams Institute Undergraduate Chemistry Anchoring Concepts Content Map I: General Chemistry, Thomas Holme and Kristen L. Murphy

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Substrate inhibition in the heterogeneous catalyzed aldol condensation: A mechanistic study of supported organocatalysts, Kapil Kandel, Stacey Marie Althaus, Chorthip Peeraphatdit, Takeshi Kobayashi, Brian G. Trewyn, Marek Pruski, and Igor I. Slowing

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Synthesis of Uliginosins A and B, George A. Kraus and Feng Liu

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Size-Selective Phase-Transfer Catalysis with Interfacially Cross-Linked Reverse Micelles, Li-Chen Lee and Yan Zhao

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Gas Chromatography-High Resolution Tandem Mass Spectrometry Using a GC-APPI-LIT Orbitrap for Complex Volatile Compounds Analysis, Young Jin Lee, Erica A. Smith, and Ji Hyun Jun

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Supercontinuum Stimulated Emission Depletion Fluorescence Lifetime Imaging, Michael David Lesoine, Sayantan Bose, Jacob W. Petrich, and Emily A. Smith

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Supercontinuum Stimulated Emission Depletion Fluorescence Lifetime Imaging, Michael D. Lesoine, Sayantan Bose, Jacob W. Petrich, and Emily A. Smith

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Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4-Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion, Qisheng Lin and John D. Corbett

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Conventional and Stuffed Bergman-Type Phases in the Na–Au–T (T = Ga, Ge, Sn) Systems: Syntheses, Structures, Coloring of Cluster Centers, and Fermi Sphere–Brillouin Zone Interactions, Qisheng Lin, Volodymyr Smetana, Gordon J. Miller, and John D. Corbett

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Growth morphology and thermal stability of metal islands on graphene, Xiaojie Liu, Myron Hupalo, Cai-Zhuang Wang, Wen-Cai Lu, Patricia A. Thiel, Kai-Ming Ho, and Michael C. Tringides

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Protection/Deprotection of Surface Activity and Its Applications in the Controlled Release of Liposomal Contents, Xueshu Li and Yan Zhao

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Tunable Fusion and Aggregation of Liposomes Triggered by Multifunctional Surface-Cross-Linked Micelles, Xueshu Li and Yan Zhao

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High-Precision Tracking with Non-blinking Quantum Dots Resolves Nanoscale Vertical Displacement, Kyle Marchuk, Yijun Guo, Wei Sun, Javier Vela, and Ning Fang

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Near IR Scanning Angle Total Internal Reflection Raman Spectroscopy at Smooth Gold Films, Kristopher J. McKee, Matthew W. Meyer, and Emily A. Smith

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Plasmon Waveguide Resonance Raman Spectroscopy, Kristopher J. McKee, Matthew W. Meyer, and Emily A. Smith

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Scanning Angle Plasmon Waveguide Resonance Raman Spectroscopy for the Analysis of Thin Polystyrene Films, Matthew W. Meyer, Kristopher J. McKee, Vy H.T. Nguyen, and Emily A. Smith

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Optimizing Conical Intersections of Solvated Molecules: The Combined Spin-Flip Density Functional Theory/Effective Fragment Potential Method, Noriyuki Minezawa and Mark S. Gordon

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Remarkably Robust Monomeric Alkylperoxyzinc Compounds from Tris(oxazolinyl)boratozinc Alkyls and O2, Debabrata Mukherjee, Arkady Ellern, and Aaron D. Sadow

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Building the ACS Exams Anchoring Concept Content Map for Undergraduate Chemistry, Kristen L. Murphy, Thomas Holme, April Zenisky, and Karen Knauss

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Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method, Spencer Pruitt, Dmitri G. Fedorov, and Mark S. Gordon

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Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes, Daniel Rios, George Schoendorff, Michael J. Van Stipdonk, Mark S. Gordon, Theresa Lynn Windus, John K. Gibson, and Wibe A. de Jong

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Molecular control of the nanoscale: Effect of phosphine-chalcogenide reactivity on CdS-CdSe nanocrystal composition and morphology, Thanthirige Purnima Anuththara Ruberu, Haley R. Albright, Brandon Callis, Brittney Ward, Joana Cisneros, Hua-Jun Fan, and Javier Vela

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Selective Alcohol Dehydrogenation and Hydrogenolysis with Semiconductor-Metal Photocatalysts: Toward Solar-to-Chemical Energy Conversion of Biomass-Relevant Substrates, Thanthirige Purnima Anuththara Ruberu, Nicholas C. Nelson, Igor Iván Slowing, and Javier Vela

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Two Homologous Intermetallic Phases in the Na–Au–Zn System with Sodium Bound in Unusual Paired Sites within 1D Tunnels, Saroj L. Samal, Qisheng Lin, and John D. Corbett

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Investigating Factors That Influence Item Performance on ACS Exams, Jacob Schroeder, Kristen L. Murphy, and Thomas Holme

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Four Polyanionic Compounds in the K–Au–Ga System: A Case Study in Exploratory Synthesis and of the Art of Structural Analysis, Volodymyr Smetana, John D. Corbett, and Gordon J. Miller

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Three Alkali-Metal–Gold–Gallium Systems. Ternary Tunnel Structures and Some Problems with Poorly Ordered Cations, Volodymyr Smetana, Gordon J. Miller, and John D. Corbett

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Bio-oil Analysis Using Negative Electrospray Ionization: Comparative Study of High-Resolution Mass Spectrometers and Phenolic versus Sugaric Components, Erica A. Smith, Soojin Park, Adam T. Klein, and Young Jin Lee

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The Dispersion Interaction between Quantum Mechanics and Effective Fragment Potential Molecules, Quentin Anthony Smith, Klaus Ruedenberg, Mark S. Gordon, and Lyudmila V. Slipchenko

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Benchmarking the Performance of Time-Dependent Density Functional Methods, Sarom Sok Leang, Federico Zahariev, and Mark S. Gordon

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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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Effect of a mitochondria-targeted vitamin E derivative on mitochondrial alteration and systemic oxidative stress in mice, Gaowei Mao, George A. Kraus, Ikyon Kim, Michael Spurlock, Theodore B. Bailey, and Donald C. Beitz

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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