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Submissions from 2013

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Mechanistic Insights into Ring-Opening and Decarboxylation of 2-Pyrones in Liquid Water and Tetrahydrofuran, Mei Chia, M. Ali Haider, Gerald Pollock III, George A. Kraus, Matthew Neurock, and James A. Dumesic

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Excited-State Hydrogen Atom Transfer Reaction in Solvated 7-Hydroxy-4-methylcoumarin, Nuwan De Silva, Noriyuki Minezawa, and Mark S. Gordon

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Solvent Induced Shifts in the UV Spectrum of Amides, Nuwan De Silva, Soohaeng Y. Willow, and Mark S. Gordon

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Results from a National Needs Assessment Survey: A View of Assessment Efforts within Chemistry Departments, Mary Elizabeth Emenike, Jacob Schroeder, Kristen L. Murphy, and Thomas Holme

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Validating Chemistry Faculty Members’ Self-Reported Familiarity with Assessment Terminology, Mary Emenike, Jeffrey R. Raker, and Thomas Holme

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Polytomous versus Dichotomous Scoring on Multiple-Choice Examinations: Development of a Rubric for Rating Partial Credit, Megan L. Grunert, Jeffrey R. Raker, Kristen L. Murphy, and Thomas Holme

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Total Synthesis of Paracaseolide A, Tezcan Guney and George A. Kraus

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Shape-Programmed Nanofabrication: Understanding the Reactivity of Dichalcogenide Precursors, Yijun Guo, Samuel R. Alvarado, Joshua D. Barclay, and Javier Vela

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Direct Detection and Reactivity of the Short-Lived Phenyloxenium Ion, Patrick J. Hanway, Jiadan Xue, Ujjal Bhattacharjee, Maeia J. Milot, Zhu Ruixue, David Lee Phillips, and Arthur Winter

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Anisotropic coarsening: One-dimensional decay of Ag islands on Ag(110), Yong Han, Selena M. Russell, Anthony R. Layson, Holly L. Walen, Chad D. Yuen, Patricia A. Thiel, and James W. Evans

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A Trajectory of Reform in General Chemistry for Engineering Students, Thomas Holme and Heather Caruthers

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Importance of Considering Longitudinal Trajectories in Education Reform Efforts, Thomas Holme, Melanie M. Cooper, and Pratibha Varma-Nelson

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Palladium-Catalyzed Synthesis of N-tert-Prenylindoles, Kirsten F. Johnson, Ryan G. Van Zeeland, and Levi M. Stanley

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Identifying Differential Performance in General Chemistry: Differential Item Functioning Analysis of ACS General Chemistry Trial Tests, Lisa Kendhammer, Thomas Holme, and Kristen Murphy

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Subdiffraction, Luminescence-Depletion Imaging of Isolated, Giant, CdSe/CdS Nanocrystal Quantum Dots, Michael D. Lesoine, Ujjal Bhattacharjee, Yijun Guo, Javier Vela-Becerra, Jacob W. Petrich, and Emily A. Smith

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The crystal structure and magnetic properties of Pr117Co56.7Ge112, Jun Li, Volodymyr Smetana, Karl A. Gschneidner Jr., Gordon J. Miller, and Vitalij K. Pecharsky

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Hexagonal-Diamond-like Gold Lattices, Ba and (Au,T)3 Interstitials, and Delocalized Bonding in a Family of Intermetallic Phases Ba2Au6 (Au,T)3 (T= Zn, Cd, Ga, In, or Sn, Qisheng Lin, Trinath Mishra, and John D. Corbett

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Disorder–Order Structural Transformation in Electron-Poor Sr3Au8Sn3 Driven by Chemical Bonding Optimization, Qisheng Lin, Jordan Vetter, and John D. Corbett

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Self-Immolative Aryl Phthalate Esters, Kaitlyn M. Mahoney, Pratik P. Goswami, and Arthur Winter

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Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes, Kuntal Manna, William C. Everett, George Schoendorff, Arkady Ellern, Theresa Lynn Windus, and Aaron D. Sadow

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Scanning Angle Raman Spectroscopy of Poly(3-hexylthiophene)-Based Films on Indium Tin Oxide, Gold, and Sapphire Surfaces, Matthew W. Meyer, Kelsey L. Larson, Rakesh C. Mahadevapuram, Michael D. Lesoine, John A. Carr, and Emily A. Smith

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Gold Network Structures in Rhombohedral and Monoclinic Sr2Au6(Au,T)3 (T= Zn, Ga). A Transition via Relaxation, Trinath Mishra, Qisheng Lin, and John D. Corbett

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Templated Synthesis and Chemical Behavior of Nickel Nanoparticles within High Aspect Ratio Silica Capsules, Nicholas C. Nelson, T. Purnima, A. Ruberu, Malinda D. Reichert, and Javier Vela

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Lessons Learned from Collaborations in Chemistry Assessment across Universities: Challenges in Transfer and Scale, Pamela L. Paek and Thomas Holme

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Fully Integrated Effective Fragment Molecular Orbital Method, Spencer Pruitt, Casper Steinmann, Jan H. Jensen, and Mark S. Gordon

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Using Structural Equation Modeling To Understand Chemistry Faculty Familiarity of Assessment Terminology: Results from a National Survey, Jeffrey R. Raker, Mary Emenike, and Thomas Holme

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A Historical Analysis of the Curriculum of Organic Chemistry Using ACS Exams as Artifacts, Jeffrey R. Raker and Thomas Holme

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The ACS Exams Institute Undergraduate Chemistry Anchoring Concepts Content Map II: Organic Chemistry, Jeffrey R. Raker, Thomas Holme, and Kristen L. Murphy

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Adaptation of an Instrument for Measuring the Cognitive Complexity of Organic Chemistry Exam Items, Jeffrey R. Raker, Jaclyn M. Trate, Thomas Holme, and Kristen Murphy

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Palladium Complexes with N‑Heterocyclic Carbene Ligands As Catalysts for the Alkoxycarbonylation of Olefins, Gina M. Roberts, Philip J. Pierce, and L. Keith Woo

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Communication: Structure, formation, and equilibration of ensembles of Ag-S complexes on an Ag surface, Selena M. Russell, Yousoo Kim, Da-Jiang Liu, James W. Evans, and Patricia A. Thiel

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The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst, Michael Schmidt and Mark S. Gordon

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Polyclusters and Substitution Effects in the Na–Au–Ga System: Remarkable Sodium Bonding Characteristics in Polar Intermetallics, Volodymyr Smetana, Gordon J. Miller, and John D. Corbett

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Single Cell Optical Imaging and Spectroscopy, Anthony S. Stender, Kyle Marchuk, Chang Liu, Suzanne Sander, Matthew W. Meyer, Emily A. Smith, Bhanu Neupane, Gufeng Wang, Junjie Li, Ji-Xin Cheng, Bo Huang, and Ning Fang

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Rhombohedrally Distorted γ-Au5–xZn8+y Phases in the Au–Zn System, Srinivasa Thimmaiah and Gordon J. Miller

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Axial composition gradients and phase segregation regulate the aspect ratio of Cu2ZnSnS4 nanorods, Michelle J. Thompson, Thanthirige Purnima Anuththara Ruberu, Kyle J. Blakeney, Karen V. Torres, Patrick Steven Dilsaver, and Javier Vela

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Molecular Chemistry to the Fore: New Insights into the Fascinating World of Photoactive Colloidal Semiconductor Nanocrystals, Javier Vela

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High Rate Detection of Volatile Products Using Differential Electrochemical Mass Spectrometry: Combining an Electrode-Coated Membrane with Hydrodynamic Flow in a Wall-Tube Configuration, Subramanian Venkatachalam, Robert J. Angelici, L. Keith Woo, and Andrew C. Hillier

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Analytic formulations for one-dimensional decay of rectangular homoepitaxial islands during coarsening on anisotropic fcc (110) surfaces, Chi-Jen Wang, Yong Han, Holly L. Walen, Selena M. Russell, Patricia A. Thiel, and James W. Evans

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Crystal structure, magnetic properties, and the magnetocaloric effect of Gd5Rh4 and GdRh, C.L. Wang, J.D. Zhou, Jun Li, Yaroslav Mudryk, Karl A. Gschneidner Jr., Y. Long, Volodymyr Smetana, Gordon J. Miller, and Vitalij K. Pecharsky

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A Comprehensive Analysis of Molecule-Intrinsic Quasi-Atomic, Bonding, and Correlating Orbitals. I. Hartree-Fock Wave Functions, Aaron C. West, Michael Schmidt, Mark S. Gordon, and Klaus Ruedenberg

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Tuning Nanopore Formation of Oligocholate Macrocycles by Carboxylic Acid Dimerization in Lipid Membranes, Lakmini Sandachaya Widanapathirana and Yan Zhao

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Intermetallic NaAu2 as a Heterogeneous Catalyst for Low- Temperature CO Oxidation, Chaoxian Xiao, Linlin Wang, Raghu V. Maligal-Ganesh, Volodymyr Smetana, Holly L. Walen, Patricia A. Thiel, Gordon J. Miller, Duane D. Johnson, and Wenyu Huang

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Reorganization Energy of Electron Transfer Processes in Ionic Fluids: A Molecular Debye-Hückel Approach, Tiejun Xiao and Xueyu Song

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β-Mn-Type Co8+xZn12–x as a Defect Cubic Laves Phase: Site Preferences, Magnetism, and Electronic Structure, Weiwei Xie, Srinvasa Timmaiah, Jagat Lamal, Jing Liu, Thomas W. Heitmann, Dante Quirinale, A. I. Goldman, Vitalij K. Pecharsky, and Gordon J. Miller

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Charge Transfer Interaction Using Quasiatomic Minimal-Basis Orbitals in the Effective Fragment Potential Method, Peng Xu and Mark S. Gordon

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Lewis Base Mediated β-Elimination and Lewis Acid Mediated Insertion Reactions of Disilazido Zirconium Compounds, KaKing Yan, Juan J. Duchimaza Heredia, Arkady Ellern, Mark S. Gordon, and Aaron D. Sadow

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Intermolecular β-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds, KaKing Yan, George Schoendorff, Brianna M. Upton, Arkady Ellern, Theresa Lynn Windus, and Aaron D. Sadow

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Nucleophilicity of Neutral versus Cationic Magnesium Silyl Compounds, KaKing Yan, Brianna M. Upton, Jing Zhu, Arkady Ellern, and Aaron D. Sadow

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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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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