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Submissions from 2014

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Review of Pioneers of Quantum Chemistry, Thomas Holme

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Supported iron nanoparticles for the hydrodeoxygenation of microalgal oil to green diesel, Kapil Kandel, James W. Anderegg, Nicholas C. Nelson, Umesh Chaudhary, and Igor I. Slowing

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High-Temperature Thermoelectric Properties of the Solid–Solution Zintl Phase Eu11Cd6Sb12–xAsx (x < 3), Nasrin Kazem, Weiwei Xie, Saneyuki Ohno, Alexandra Zevalkink, Gordon J. Miller, G. Jeffrey Snyder, and Susan M. Kauzlarich

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MALDI-MS analysis and imaging of smallmolecule metabolites with 1,5-diaminonaphthalene (DAN), Andrew R. Korte and Young-Jin Lee

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Selective pyrone functionalization: reductive alkylation of triacetic acid lactone, George A. Kraus, Kevin Basemann, and Tezcan Guney

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Synthetic Approach to the Psoracorylifols, George A. Kraus and Pengfei Dong

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Efficient synthesis of fluorescent rosamines: multifunctional platforms for cellular imaging, George A. Kraus, Tezcan Guney, Aaron Kempema, Joel M. Hyman, and Bahram Parvin

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One-pot formal synthesis of biorenewable terephthalic acid from methyl coumalate and methyl pyruvate, Jennifer J. Lee and George A. Kraus

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Upgrading malic acid to bio-based benzoates via a Diels–Alder-initiated sequence with the methyl coumalate platform, Jennifer J. Lee, Gerald R. Pollock III, Donald Mitchell, Lindsay Kasuga, and George A. Kraus

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Metalloenzyme-Mimicking Supramolecular Catalyst for Highly Active and Selective Intramolecular Alkyne Carboxylation, Li-Chen Lee and Yan Zhao

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Room Temperature Hydroamination of Alkynes Catalyzed by Gold Clusters in Interfacially Cross-Linked Reverse Micelles, Li-Chen Lee and Yan Zhao

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Quantitative Comparison of Organic Photovoltaic Bulk Heterojunction Photostability Under Laser Illumination, Michael D. Lesoine, Jonathan M. Bobbitt, John A. Carr, Moneim Elshobaki, Sumit Chaudhary, and Emily A. Smith

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Direct Spectroscopic Observation of Closed-Shell Singlet, Open-Shell Singlet, and Triplet p-Biphenylyloxenium Ion, Ming-De Li, Patrick J. Hanway, Toshia Albright, Arthur Winter, and David Lee Phillips

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Microstructure Effects on the Water Oxidation Activity of Co3O4/ Porous Silica Nanocomposites, Chia-Cheng Lin, Yijun Guo, and Javier Vela

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Results of a National Survey of Biochemistry Instructors To Determine the Prevalence and Types of Representations Used during Instruction and Assessment, Kimberly J. Linenberger and Thomas Holme

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Ordered BaAl4-Type Variants in the BaAuxSn4–x System: A Unified View on Their Phase Stabilities versus Valence Electron Counts, Qisheng Lin, Gordon J. Miller, and John D. Corbett

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Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111), Da-Jiang Liu, Holly L. Walen, Junepyo Oh, James W. Evans, Yousoo Kim, and Patricia A. Thiel

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Modulating patterns of two-phase flow with electric fields, Dingsheng Liu, Bejan Hakimi, Michael Volny, Joelle Rolfs, Robbyn Anand, Rantisek Turecek, and Daniel T. Chiu

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Tandem Catalysis by Palladium Nanoclusters Encapsulated in Metal–Organic Frameworks, Xinle Li, Zhiyong Guo, Chaoxian Xiao, Tian Wei Goh, Daniel Tesfagaber, and Wenyu Huang

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Infusing Sustainability Science Literacy through Chemistry Education: Climate Science as a Rich Context for Learning Chemistry, Peter G. Mahaffy, Brian E. Martin, Mary Kirchhoff, Lallie McKenzie, Thomas Holme, Ashley Versprille, and Marcy Towns

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Self-Immolative Phthalate Esters Sensitive to Hydrogen Peroxide and Light, Kaitlyn M. Mahoney, Pratik P. Goswami, Aleem Ayed, Patrick Kolker, Brian Shannan, Emily A. Smith, and Arthur Winter

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Improving instructional design with better analysis of assessment data, Kristen L. Murphy and Thomas Holme

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Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method, Hiroya Nakata, Michael Schmidt, Dmitri G. Fedorov, Kazuo Kitaura, Shinichiro Nakamura, and Mark S. Gordon

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Heterogeneous Multicatalytic System for Single-Pot Oxidation and C–C Coupling Reaction Sequences, Nicholas C. Nelson, Umesh Chaudhary, Kapil Kandel, and Igor I. Slowing

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Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System, Andriy Palasyuk, Yuri Grin, and Gordon J. Miller

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Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding, Simeon Ponou, Sven Lindin, Yuemei Zhang, and Gordon J. Miller

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Efficient and Accurate Fragmentation Methods, Spencer Pruitt, Colleen Bertoni, Kurt Ryan Brorsen, and Mark S. Gordon

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Exploring the Apparent Motivational Impact of Resurrection Points from Final Exam Performance, Jeffrey R. Raker and Thomas Holme

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Investigating Faculty Familiarity with Assessment Terminology by Applying Cluster Analysis To Interpret Survey Data, Jeffrey R. Raker and Thomas Holme

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The Role of Non-Content Goals in the Assessment of Chemistry Learning, Jessica J. Reed and Thomas Holme

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How Robust are Semiconductor Nanorods? Investigating the Stability and Chemical Decomposition Pathways of Photoactive Nanocrystals, Malinda D. Reichert, Chia-Cheng Lin, and Javier Vela

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Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure, Luke Roskop, Liguo Kong, Edward F. Valeev, Mark S. Gordon, and Theresa Lynn Windus

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Taking Advantage of Gold’s Electronegativity in R4Mn3–xAu10+x (R = Gd or Y; 0.2 ≤ x ≤ 1), Saroj L. Samal, Abhishek Pandey, D. C. Johnston, John D. Corbett, and Gordon J. Miller

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Computational Rationalization for the Observed Ground-State Multiplicities of Fluorinated Acylnitrenes, Matthew P. Sherman and William S. Jenks

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Live-cell imaging of Pol II promoter activity to monitor gene expression with RNA IMAGEtag reporters, IIchung Shin, Judhajeet Ray, Vinayak Gupta, Muslum IIgu, Jonathan Beasley, Lee Bendickson, Samir Mehanovic, George A. Kraus, and Marit Nilsen-Hamilton

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Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi, Sarom Sok Leang, Alistair P. Rendell, and Mark S. Gordon

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Electron Counting Rules and Electronic Structure in Tetrameric Transition-Metal (T)-Centered Rare-Earth (R) Cluster Complex Halides (X), Simon Steinberg, Thomas Bell, and Gerd Meyer

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In Situ X-ray Absorption Spectroscopy Studies of Kinetic Interaction between Platinum(II) Ions and UiO-66 Series Metal–Organic Frameworks, Chaoxian Xiao, Tian Wei Goh, Kyle Brashler, Yuchen Pei, Zhiyong Guo, and Wenyu Huang

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A Molecular Debye-Hückel Approach to the Reorganization Energy of Electron Transfer Reactions in an Electric Cell, Tiejun Xiao and Xueyu Song

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New Co–Pd–Zn γ-Brasses with Dilute Ferrimagnetism and Co2Zn11 Revisited: Establishing the Synergism between Theory and Experiment, Weiwei Xie and Gordon J. Miller

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Renormalized Coupled Cluster Approaches in the Cluster-in-Molecule Framework: Predicting Vertical Electron Binding Energies of the Anionic Water Clusters (H2O)n–, Peng Xu and Mark S. Gordon

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The R–7 Dispersion Interaction in the General Effective Fragment Potential Method, Peng Xu, Federico Zahariev, and Mark S. Gordon

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Oxygen insertion reactions of mixed N-heterocyclic carbene–oxazolinylborato zinc alkyl complexes, Songchen Xu, William C. Everett, Arkady Ellern, Theresa L. Windus, and Aaron D. Sadow

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Mixed N‑Heterocyclic Carbene−Bis(oxazolinyl)borato Rhodium and Iridium Complexes in Photochemical and Thermal Oxidative Addition Reactions, Songchen Xu, Kuntal Manna, Arkady Ellern, and Aaron D. Sadow

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Direct hydrosilylation by a zirconacycle with β-hydrogen, KaKing Yan, Aradhana Pindwal, Arkady Ellern, and Aaron D. Sadow

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Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method, Federico Zahariev and Mark S. Gordon

Submissions from 2013

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Iridium Porphyrin Catalyzed N−H Insertion Reactions: Scope and Mechanism, Bernie Anding and L. Keith Woo

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Fast and Flexible Coupled Cluster Implementation, Andrey Asadchev and Mark S. Gordon

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Protein-Mimetic, Molecularly Imprinted Nanoparticles for Selective Binding of Bile Salt Derivatives in Water, Joseph K. Awino and Yan Zhao

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A Noncovalently Reversible Paramagnetic Switch in Water, Alexander T. Buck, Joseph T. Paletta, Shalika A. Khindurangala, Christie L. Beck, and Arthur Winter

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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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Synthesis of 3-Farnesyl Salicylic Acid, a Novel Antimicrobial from Piper multiplinervium, George A. Kraus, Divya Chaudharya, Sean Riley, Feng Liu, Allison Schlapkohl, Megan Weems, and Gregory J. Phillips

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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