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    title = "Controlling the temperature build-up in electrode-sealed coin-shaped batteries via designing central heat dissipator",
    journal = "Applied Thermal Engineering",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/eyrkh-xsh85",
    id = "record",
    issn = "1359-4311",
    doi = "10.1016/j.applthermaleng.2024.124008",
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    title = "The G Protein-First Mechanism for Activation of the Class B Glucagon-like Peptide 1 Receptor Coupled to N-Terminal Domain-Mediated Conformational Progression",
    journal = "Journal of the American Chemical Society",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/zqber-vsv83",
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    doi = "10.1021/jacs.4c08128",
    volume = "146"
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    title = "Ligand-Dependent and G Protein-Dependent Properties for the Sweet Taste Heterodimer, TAS1R2/1R3",
    journal = "Journal of Physical Chemistry B",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/gjjdh-16f17",
    id = "record",
    issn = "1520-6106",
    doi = "10.1021/acs.jpcb.4c04610",
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    title = "Unraveling the role of boron dimers in the electrical anisotropy and superconductivity in boron-doped diamond",
    journal = "Carbon",
    year = "2024",
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    issn = "0008-6223",
    doi = "10.1016/j.carbon.2024.119337",
    volume = "228"
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    title = "Unveiling the power of defect engineering in MOF-808 to enhance efficient carbon dioxide adsorption and separation by harnessing the potential of DFT analysis",
    journal = "Chemical Engineering Journal",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/6pyh5-gp639",
    id = "record",
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    doi = "10.1016/j.cej.2024.153049",
    volume = "494"
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    title = "A High‐Entropy Single‐Atom Catalyst Toward Oxygen Reduction Reaction in Acidic and Alkaline Conditions",
    journal = "Advanced Science",
    year = "2024",
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    doi = "10.1002/advs.202309883",
    volume = "11",
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    title = "A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments",
    journal = "Journal of Chemical Physics",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/0aerw-34n18",
    id = "record",
    issn = "0021-9606",
    doi = "10.1063/5.0208367",
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    title = "Hexa-Fe(III) Carboxylate Complexes Facilitate Aerobic Hydrocarbon Oxidative Functionalization: Rh Catalyzed Oxidative Coupling of Benzene and Ethylene to Form Styrene",
    journal = "ACS Catalysis",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/26wnp-ky216",
    id = "record",
    issn = "2155-5435",
    doi = "10.1021/acscatal.4c02355",
    volume = "14",
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    title = "High-throughput screening of dual atom catalysts for oxygen reduction and evolution reactions and rechargeable zinc-air battery",
    journal = "Nano Energy",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/kkkwz-78z73",
    id = "record",
    issn = "2211-2855",
    doi = "10.1016/j.nanoen.2024.109634",
    volume = "126"
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    title = "Multiple-year battery based on highly efficient and stable dual-site radioactive isotope dye-sensitized betavoltaic cell",
    journal = "Journal of Power Sources",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/60mtf-mmy67",
    id = "record",
    issn = "0378-7753",
    doi = "10.1016/j.jpowsour.2024.234427",
    volume = "606"
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    title = "Reaction Mechanism of Rapid CO Electroreduction to Propylene and Cyclopropane (C₃₊) over Triple Atom Catalysts",
    journal = "ACS Applied Materials \& Interfaces",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/2bfa9-r6z55",
    id = "record",
    issn = "1944-8244",
    doi = "10.1021/acsami.4c06257"
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    title = "A covalent molecular design enabling efficient CO₂ reduction in strong acids",
    journal = "Nature Synthesis",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/13wfy-k0t39",
    id = "record",
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    doi = "10.1038/s44160-024-00588-4"
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    title = "Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFF\_(CHO)-S22 Force Field for C/H/O Systems with Enhanced Accuracy",
    journal = "Journal of Physical Chemistry A",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/hds1z-sb437",
    id = "record",
    issn = "1089-5639",
    doi = "10.1021/acs.jpca.4c01924"
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    title = "Copper Deposited on Reduced Titania as Catalyst for the Production of CH₄ from Sunlight and Air",
    journal = "ChemCatChem",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/abyxj-ycv84",
    id = "record",
    issn = "1867-3880",
    doi = "10.1002/cctc.202301485"
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    title = "Edge sites dominate the hydrogen evolution reaction on platinum nanocatalysts",
    journal = "Nature Catalysis",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/6ngna-4d847",
    id = "record",
    issn = "2520-1158",
    doi = "10.1038/s41929-024-01156-x"
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    title = "Potassium ion modulation of the Cu electrode-electrolyte interface with ionomers enhances CO₂ reduction to C₂₊ products",
    journal = "Joule",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/z55y2-m8t18",
    id = "record",
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    doi = "10.1016/j.joule.2024.03.019",
    volume = "8"
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    title = "Copper(II) coordination to the intrinsically disordered region of SARS-CoV-2 Nsp1",
    journal = "Proceedings of the National Academy of Sciences",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/jb121-1pw82",
    id = "record",
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    doi = "10.1073/pnas.2402653121",
    volume = "121",
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    title = "Molecular Dynamics Investigations of Dienolate [4 + 2] Reactions",
    journal = "Journal of the American Chemical Society",
    year = "2024",
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    id = "record",
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    doi = "10.1021/jacs.4c02681",
    volume = "146",
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    title = "Molecular Dynamics Studies of Atomistically Determined Fibrillar Assemblies: Comparison of the Rippled β-Sheet, Pleated β-Sheet, and Herringbone Structures",
    journal = "Journal of Physical Chemistry Letters",
    year = "2024",
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    id = "record",
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    doi = "10.1021/acs.jpclett.4c00101",
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    title = "Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters",
    journal = "Journal of Physical Chemistry A",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/4wade-f6m18",
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    doi = "10.1021/acs.jpca.4c01464",
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    title = "Deformation Mechanisms of Clathrate tI-Na₂ZnSn₅",
    journal = "Journal of Physical Chemistry C",
    year = "2024",
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    id = "record",
    issn = "1932-7447",
    doi = "10.1021/acs.jpcc.4c01209",
    volume = "128"
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    title = "Facet-Dependent Oxygen Evolution Reaction Activity of IrO₂ from Quantum Mechanics and Experiments",
    journal = "Journal of the American Chemical Society",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/y6nyh-86290",
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    title = "Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations",
    journal = "JACS Au",
    year = "2024",
    url = "https://authors.library.caltech.edu/records/4m9zv-0kr24",
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    issn = "2691-3704",
    doi = "10.1021/jacsau.4c00069",
    volume = "4",
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    title = "Manipulating the diffusion energy barrier at the lithium metal electrolyte interface for dendrite-free long-life batteries",
    journal = "Nature Communications",
    year = "2024",
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    doi = "10.1038/s41467-024-47521-z",
    volume = "15",
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    title = "Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials",
    journal = "Journal of Chemical Theory and Computation",
    year = "2024",
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    id = "record",
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    doi = "10.1021/acs.jctc.3c01385",
    volume = "20"
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    title = "Enhancing Multifunctionality: Optimal Properties of Iron-Oxide-Reinforced Polyvinylidene Difluoride Unveiled Through Full Atom Molecular Dynamics Simulations",
    journal = "Langmuir",
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    doi = "10.1021/acs.langmuir.3c04011"
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    title = "Dynamical Performance of Graphene Aerogel with Ductile and Brittle Characteristics",
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    url = "https://authors.library.caltech.edu/records/1ww3z-46251",
    id = "record",
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    title = "CO₂-Promoted Electrocatalytic Reduction of Chlorinated Hydrocarbons",
    journal = "Journal of the American Chemical Society",
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    url = "https://authors.library.caltech.edu/records/zfkbv-w7v86",
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    title = "A nanotwin-based physical model for designing robust layered bismuth telluride thermoelectric semiconductor",
    journal = "Cell Reports Physical Science",
    year = "2024",
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    title = "Interception of Transient Allyl Radicals with Low-Valent Allylpalladium Chemistry: Tandem Pd(0/II/I)–Pd(0/II/I/II) Cycles in Photoredox/Pd Dual-Catalytic Enantioselective C(sp³)–C(sp³) Homocoupling",
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    title = "Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides",
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    year = "2024",
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    id = "record",
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    doi = "10.1021/acs.jpclett.4c00054",
    volume = "15"
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    title = "High-Energy-Density Material with Magnetically Modulated Ignition",
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    title = "Dual role of hBN as an artificial solid–electrolyte interface layer for safe zinc metal anodes",
    journal = "Journal of Materials Chemistry A",
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    doi = "10.1039/d3ta06947h",
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    title = "Methotrexate Inhibits the Binding of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Receptor Binding Domain to the Host-Cell Angiotensin-Converting Enzyme-2 (ACE-2) Receptor",
    journal = "ACS Pharmacology \& Translational Science",
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    issn = "2575-9108",
    doi = "10.1021/acsptsci.3c00197",
    volume = "7",
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    title = "The Zn Deposition Mechanism and Pressure Effects for Aqueous Zn Batteries: A Combined Theoretical and Experimental Study",
    journal = "Advanced Energy Materials",
    year = "2024",
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    doi = "10.1002/aenm.202303047",
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    title = "Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels",
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    year = "2023",
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    doi = "10.1039/d3nr04067d",
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    title = "Dual atom catalysts for rapid electrochemical reduction of CO to ethylene",
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    doi = "10.1016/j.nanoen.2023.108966",
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    title = "Reaction mechanism and kinetics of oxygen reduction reaction on the iron–nickel dual atom catalyst",
    journal = "Journal of Materials Chemistry A",
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    doi = "10.1039/d3ta05694e",
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    title = "Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex",
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    title = "Genipin and pyrogallol: Two natural small molecules targeting the modulation of disordered proteins in Alzheimer's disease",
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    doi = "10.1016/j.biopha.2023.115770",
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    title = "Understanding Ionic Diffusion Mechanisms in Li₂S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations",
    journal = "Journal of Physical Chemistry C",
    year = "2023",
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    doi = "10.1021/acs.jpcc.3c04991",
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    title = "Discovery of 3-Phenyl Indazole-Based Novel Chemokine-like Receptor 1 Antagonists for the Treatment of Psoriasis",
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    year = "2023",
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    doi = "10.1021/acs.jmedchem.3c01011",
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    title = "Heck Migratory Insertion Catalyzed by a Single Pt Atom Site",
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    title = "Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns",
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    year = "2023",
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    title = "Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study",
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    year = "2023",
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    title = "Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe",
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    title = "Ru-loaded pyrrolic-N-doped extensively graphitized porous carbon for high performance electrochemical hydrogen evolution",
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    title = "CO₂ Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study",
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    title = "Modular Functionalization of Metal‐Organic Frameworks for Nitrogen Recovery from Fresh Urine",
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    doi = "10.1002/anie.202309258",
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    title = "Structure and Molecular Mechanism of Signaling for the Glucagon-like Peptide-1 Receptor Bound to Gs Protein and Exendin-P5 Biased Agonist",
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    year = "2023",
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    volume = "145",
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    title = "Deciphering the Atomistic Mechanism of Si(111)-7 × 7 Surface Reconstruction Using a Machine-Learning Force Field",
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    year = "2023",
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    journal = "Catalysts",
    year = "2023",
    url = "https://authors.library.caltech.edu/records/nj0zp-kv080",
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    issn = "2073-4344",
    doi = "10.3390/catal13091258",
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    title = "Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports",
    journal = "Nature Catalysis",
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    url = "https://authors.library.caltech.edu/records/xqcpz-vnh89",
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    doi = "10.1038/s41929-023-01005-3",
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    title = "Activation of light alkanes at room temperature and ambient pressure",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-48998000.5",
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    doi = "10.1038/s41929-023-00990-9"
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    title = "Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-856998000.32",
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    issn = "2058-7546",
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    title = "Assessing the Kinetics of Quinone–CO₂ Adduct Formation for Electrochemically Mediated Carbon Capture",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-47637000.1",
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    issn = "2168-0485",
    doi = "10.1021/acssuschemeng.3c03321",
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    title = "Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230717-55915200.28",
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    doi = "10.1021/jacs.3c04295",
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    title = "Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides",
    journal = "Nature Communications",
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    doi = "10.1038/s41467-023-40011-8",
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    title = "Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230712-111705500.13",
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    title = "The dynamics of agonist-β₂-adrenergic receptor activation induced by binding of GDP-bound Gs protein",
    journal = "Nature Chemistry",
    year = "2023",
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    title = "Dendritic propagation on circular electrodes: The impact of curvature on the packing density",
    journal = "Physical Review E",
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    title = "A Surrogate Machine Learning Model for the Design of Single-Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry",
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    year = "2023",
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    title = "Nanocluster superstructures assembled via surface ligand switching at high temperature",
    journal = "Nature Synthesis",
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    doi = "10.1038/s44160-023-00304-8"
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    title = "Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations",
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    title = "Divergent Catalysis: Catalytic Asymmetric [4+2] Cycloaddition of Palladium Enolates",
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    title = "Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity",
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    doi = "10.1021/acs.organomet.3c00073",
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    journal = "Communications Chemistry",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20230502-856709200.5,
    title = "Hydrodynamics Change Tafel Slopes in Electrochemical CO₂ Reduction on Copper",
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    title = "Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry",
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    title = "Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis",
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    title = "Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching",
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    title = "Predicted structure and cell signaling of TAS2R14 reveal receptor hyper-flexibility for detecting diverse bitter tastes",
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    doi = "10.1016/j.isci.2023.106422",
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    title = "Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water",
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    title = "Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction",
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    title = "Discovery and Binding Mechanism of Pyrazoloisoquinoline-Based Novel β-Arrestin Inverse Agonists of the Kappa-Opioid Receptor",
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    issn = "0022-2623",
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    title = "Predicted Three-Dimensional Structure of the GCR1 Putative GPCR in Arabidopsis thaliana and Its Binding to Abscisic Acid and Gibberellin A1",
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    title = "Non-bonding interaction of dual atom catalysts for enhanced oxygen reduction reaction",
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    title = "Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N₂ Reduction to NH₃ on Fe Surfaces via Density Functional Theory",
    journal = "Journal of Physical Chemistry C",
    year = "2021",
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    doi = "10.1021/acs.jpcc.1c08829",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211209-813225000,
    title = {Immobilization of "Capping Arene" Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation},
    journal = "ACS Catalysis",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211209-813225000",
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    issn = "2155-5435",
    doi = "10.1021/acscatal.1c04617",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211208-560288000,
    title = "First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals",
    journal = "Journal of Physical Chemistry Letters",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211208-560288000",
    id = "record",
    issn = "1948-7185",
    doi = "10.1021/acs.jpclett.1c03428",
    volume = "12"
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@other{https://resolver.caltech.edu/CaltechAUTHORS:20211209-231124000,
    title = "Stereochemical engineering of a peptide macrocycle allosteric inhibitor of phospho-Akt2 controls cell penetration by fine-tuning macrocycle-cell membrane interactions",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211209-231124000",
    id = "record",
    doi = "10.26434/chemrxiv-2021-kldh7"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211201-231209851,
    title = "Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain",
    journal = "ACS Applied Materials \& Interfaces",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211201-231209851",
    id = "record",
    issn = "1944-8244",
    doi = "10.1021/acsami.1c18583",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211203-183323705,
    title = "Identification and characterization of an atypical Gαs-biased β₂AR agonist that fails to evoke airway smooth muscle cell tachyphylaxis",
    journal = "Proceedings of the National Academy of Sciences of the United States of America",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211203-183323705",
    id = "record",
    issn = "0027-8424",
    doi = "10.1073/pnas.2026668118",
    volume = "118",
    pmcid = "PMC8670521"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211115-181201722,
    title = "Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe₂ and WTe₂ Based on
 Grand Canonical Potential Kinetics",
    journal = "ACS Applied Materials \& Interfaces",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211115-181201722",
    id = "record",
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    doi = "10.1021/acsami.1c14234",
    volume = "13"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210709-151714645,
    title = "Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets",
    journal = "Environmental Science \& Technology",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20210709-151714645",
    id = "record",
    issn = "1520-5851",
    doi = "10.1021/acs.est.1c01962",
    volume = "55"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210831-210007797,
    title = "Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation",
    journal = "Small Science",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20210831-210007797",
    id = "record",
    issn = "2688-4046",
    doi = "10.1002/smsc.202100037",
    volume = "1"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211015-191354505,
    title = "Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–Hₒ–Ti Bond",
    journal = "Journal of Physical Chemistry Letters",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211015-191354505",
    id = "record",
    issn = "1948-7185",
    doi = "10.1021/acs.jpclett.1c02850",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211012-211827323,
    title = "Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics",
    journal = "Journal of the American Chemical Society",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211012-211827323",
    id = "record",
    issn = "0002-7863",
    doi = "10.1021/jacs.1c04847",
    volume = "143"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211008-224624888,
    title = "Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations",
    journal = "Journal of Agricultural and Food Chemistry",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211008-224624888",
    id = "record",
    issn = "0021-8561",
    doi = "10.1021/acs.jafc.1c03779",
    volume = "69"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210823-204347903,
    title = "Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics",
    journal = "Carbon",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20210823-204347903",
    id = "record",
    issn = "0008-6223",
    doi = "10.1016/j.carbon.2021.07.080",
    volume = "183"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211013-173908475,
    title = "Predicted Structure of Fully Activated Tas1R3/1R3′ Homodimer Bound to G Protein and Natural Sugars: Structural Insights into G Protein Activation by a Class C Sweet Taste Homodimer with Natural Sugars",
    journal = "Journal of the American Chemical Society",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211013-173908475",
    id = "record",
    issn = "0002-7863",
    doi = "10.1021/jacs.1c08839",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211019-195000216,
    title = "Interfacial Interactions in a Model Composite Material: Insights into α → β Phase Transition of the Magnetite Reinforced Poly(Vinylidene Fluoride) Systems by All-Atom Molecular Dynamics Simulation",
    journal = "Journal of Physical Chemistry C",
    year = "2021",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20211019-195000216",
    id = "record",
    issn = "1932-7455",
    doi = "10.1021/acs.jpcc.1c05894",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210917-215618128,
    title = "Dramatic Change in the Step Edges of the Cu(100) Electrocatalyst upon Exposure to CO: Operando Observations by Electrochemical STM and Explanation Using Quantum Mechanical Calculations",
    journal = "ACS Catalysis",
    year = "2021",
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    doi = "10.1021/acscatal.1c02844",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210608-130600287,
    title = "Sulfur-doped graphene anchoring of ultrafine Au₂₅ nanoclusters for electrocatalysis",
    journal = "Nano Research",
    year = "2021",
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    id = "record",
    issn = "1998-0124",
    doi = "10.1007/s12274-021-3561-2",
    volume = "14"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211008-224623544,
    title = "Structures and Agonist Binding Sites of Bitter Taste Receptor TAS2R5 Complexed with Gi Protein and Validated against Experiment",
    journal = "Journal of Physical Chemistry Letters",
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    doi = "10.1021/acs.jpclett.1c02162",
    volume = "12",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210917-215613543,
    title = "Entropic Stabilization of Water at Graphitic Interfaces",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210831-184319829,
    title = "Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210628-191053775,
    title = "3D percolation modeling for predicting the thermal conductivity of graphene-polymer composites",
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    id = "record",
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    doi = "10.1016/j.commatsci.2021.110650",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210423-164850772,
    title = "Pathway of in situ polymerization of 1,3-dioxolane in LiP₆ electrolyte on Li metal anode",
    journal = "Materials Today Energy",
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    id = "record",
    issn = "2468-6069",
    doi = "10.1016/j.mtener.2021.100730",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210604-111533877,
    title = "Temperature-dependent anharmonic effects on shear deformability of Bi₂Te₃ semiconductor",
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    doi = "10.1016/j.scriptamat.2021.114016",
    volume = "202"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210831-215340099,
    title = "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package",
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    year = "2021",
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    id = "record",
    issn = "0021-9606",
    doi = "10.1063/5.0055522",
    volume = "155",
    pmcid = "PMC9984241"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210823-222134173,
    title = {Rhodium and Iridium Complexes Bearing "Capping Arene" Ligands: Synthesis and Characterization},
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    title = "Identifying the Imperative Role of Metal–Olefin Interactions in Catalytic C–O Reductive Elimination from Nickel(II)",
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    year = "2021",
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    doi = "10.1021/acscatal.1c02790",
    volume = "11",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210716-164306725,
    title = "Approaching 100\% Selectivity at Low Potential on Ag for Electrochemical CO₂ Reduction to CO Using a Surface Additive",
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    doi = "10.1021/acscatal.1c00830",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20211019-181528901,
    title = "The G protein-first activation mechanism of opioid receptors by Gi protein and agonists",
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    id = "record",
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    doi = "10.1017/qrd.2021.7",
    volume = "2",
    pmcid = "PMC10392629"
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    title = "Reductive elimination from palladium(II) via a [π2s + π2s + σ2s + σ2s] pericyclic reaction",
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    title = "Grand canonical quantum mechanics with applications to mechanism and rates for electrocatalysis",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210607-165859382,
    title = "Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20210607-165859382",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210513-075458655,
    title = "On interplay of surface tension and inertial stabilization mechanisms in the stable and unstable interface dynamics with the interfacial mass flux",
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    id = "record",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210730-165147361,
    title = "Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210517-091659348,
    title = "Double-Exchange-Induced in situ Conductivity in Nickel-Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution",
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    doi = "10.1002/anie.202101906",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210716-180805681,
    title = "Shear induced deformation twinning evolution in thermoelectric InSb",
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    doi = "10.1038/s41524-021-00581-x",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210709-212639733,
    title = "Predictions of Chemical Shifts for Reactive Intermediates in CO₂ Reduction under Operando Conditions",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210511-093624636,
    title = {Functionalization of Rh^(III)–Me Bonds: Use of "Capping Arene" Ligands to Facilitate Me–X Reductive Elimination},
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210607-115055397,
    title = "Electrocatalytic Water Oxidation by a Trinuclear Copper(II) Complex",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210604-111532154,
    title = "Predicted Operando Polymerization at Lithium Anode via Boron Insertion",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210606-014012159,
    title = "CO₂ reduction on pure Cu produces only H₂ after subsurface O is depleted: Theory and experiment",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210505-095614053,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210503-115704194,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210503-115704310,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210421-170248147,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210224-122527044,
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    doi = "10.1021/acsnano.0c08029",
    volume = "15",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210318-120121922,
    title = "Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210606-012523434,
    title = "Predicted structure of fully activated human bitter taste receptor TAS2R4 complexed with G protein and agonists",
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    doi = "10.1017/qrd.2021.1",
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    title = "Identifying Active Sites for CO₂ Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations",
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    title = "Locating Si atoms in Si-Doped Boron Carbide: a Route to Understand Amorphization Mitigation Mechanism",
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    title = "Free Energy Landscape of Sodium Solvation into Graphite",
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    title = "Conversion of light alkanes to alkyl esters and chlorides using iodine oxides and chlorides: Radical versus non-radical pathways",
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    title = "What Bob Parr has wrought: Quantum mechanics based reaction mechanisms for electrocatalysis",
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    title = "Grain Boundaries Softening Thermoelectric Oxide BiCuSeO",
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    doi = "10.1021/acsami.7b19501",
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    title = "Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites",
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    title = "Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics",
    journal = "Physical Chemistry Chemical Physics",
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    doi = "10.1039/C7CP07321F",
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    title = "Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide",
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    doi = "10.1021/acsami.7b16782",
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    title = "The Structure and Properties of Boron-Very-Rich Boron Carbides: B\_(12) Icosahedra Linked through Bent CBB Chains",
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    title = "The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO\_2 reduction and hydrogen evolution",
    journal = "Physical Chemistry Chemical Physics",
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    title = "Theoretical pulse charge for the optimal inhibition of growing dendrites",
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    doi = "10.1557/adv.2018.97",
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    title = "Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements",
    journal = "Journal of Physical Chemistry A",
    year = "2018",
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    doi = "10.1021/acs.jpca.7b06612",
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    title = "Tellurium: Fast Electrical and Atomic Transport along Weak Interaction Direction",
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    title = "Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes",
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    id = "record",
    issn = "0032-3861",
    doi = "10.1016/j.polymer.2017.11.055",
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    title = "The Chemistry of Membranes Used in Fuel Cells: Degradation and Stabilization",
    chapter = "Quantum Mechanical Calculations of the Degradation in Perfluorinated Membranes Used in Fuel Cells",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20210605-224527637",
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    title = "Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth",
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    title = "Bulk Properties of Amorphous Lithium Dendrites",
    journal = "ECS Transactions",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20180914-100811556",
    id = "record",
    issn = "1938-6737",
    doi = "10.1149/08010.0365ecst",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20171103-100430602,
    title = "Micro- and Macro- Mechanical Properties of Thermoelectric Lead Chalcogenides",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20171103-100430602",
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    title = "A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond",
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    doi = "10.1038/s41598-017-15806-7",
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    title = "Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates",
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    title = "The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges",
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    title = "Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-iron Core-shell Nanoparticles",
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    title = "The Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst",
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    title = "Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst",
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    title = "Mechanical Bond-Protected Air-Stable Radicals",
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    title = "G Protein-Coupled Receptors Part A",
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    title = "Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance",
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    title = "Superstrengthening Bi\_2Te\_3 through Nanotwinning",
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    doi = "10.1103/PhysRevLett.119.085501",
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    title = "Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170818-081948581,
    title = "Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications",
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    title = "Ductility in Crystalline Boron Subphosphide (B\_(12)P\_2) for Large Strain Indentation",
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    title = "Multilayer Two-Dimensional Water Structure Confined in MoS\_2",
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    title = "Improved Ductility of B\_(12) Icosahedra-Based Superhard Materials Through Icosahedral Slip",
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    title = "Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts",
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    title = "Homology modeling and molecular docking studies of Drosophila and Aedes sex peptide receptors",
    journal = "Journal of Molecular Graphics and Modelling",
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    doi = "10.1016/j.jmgm.2016.03.014",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160512-150102472,
    title = "p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb\_3 Due to the Breakage of Sb\_4-Rings",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160323-103905765,
    title = "Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160328-100333882,
    title = "Nucleation of amorphous shear bands at nanotwins in boron suboxide",
    journal = "Nature Communications",
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    issn = "2041-1723",
    doi = "10.1038/ncomms11001",
    volume = "7",
    pmcid = "PMC4804168"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160401-073356309,
    title = "Discovery of Fe\_2 =P-Type Ti(Zr/Hf)\_2O\_6 Photocatalysts toward Water Splitting",
    journal = "Chemistry of Materials",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160401-073356309",
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    doi = "10.1021/acs.chemmater.5b04256",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160321-091914241,
    title = "Resolution of the Band Gap Prediction Problem for Materials Design",
    journal = "Journal of Physical Chemistry Letters",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160321-091914241",
    id = "record",
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    doi = "10.1021/acs.jpclett.5b02870",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160307-083156821,
    title = "Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation",
    journal = "Journal of Physical Chemistry Letters",
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    doi = "10.1021/acs.jpclett.5b02798",
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    title = "Suppression of surface recombination in CuInSe\_2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation",
    journal = "Acta Materialia",
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    doi = "10.1016/j.actamat.2016.01.021",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160404-101449544,
    title = "Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications",
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    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160404-101449544",
    id = "record",
    issn = "1553-7358",
    volume = "12",
    pmcid = "PMC4814114"
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    title = "Detailed reaction mechanisms for heterogeneous catalysis",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160331-155552955",
    id = "record"
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@other{https://resolver.caltech.edu/CaltechAUTHORS:20160413-141323721,
    title = "Towards an energy landscape of G protein-coupled receptor (GPCR) activation using hybrid methods",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160413-141323721",
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    title = "Detailed reaction mechanisms for oxygen-reduction and CO\_2-reduction reactions at electrode surfaces",
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@other{https://resolver.caltech.edu/CaltechAUTHORS:20160413-130958292,
    title = "Metal-carbon bond functionalization in the context of methane oxidation",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160413-130958292",
    id = "record"
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@other{https://resolver.caltech.edu/CaltechAUTHORS:20160414-084344138,
    title = "Electrochemical CO2 reduction catalyzed by Mn catalysts: DFT investigations point to strategies for overpotential reduction and activity improvement",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160414-084344138",
    id = "record"
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@other{https://resolver.caltech.edu/CaltechAUTHORS:20160413-110622091,
    title = "DFT study of an unusual proton-relay role for Cp* in hydrogen evolution catalysis",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160413-110622091",
    id = "record"
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    title = "Fractal arrangement of atomic structures in metallic glasses",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160406-102411816",
    id = "record"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160427-142555039,
    title = "Oligorotaxane Radicals under Orders",
    journal = "ACS Central Science",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160427-142555039",
    id = "record",
    issn = "2374-7943",
    doi = "10.1021/acscentsci.5b00377",
    volume = "2",
    pmcid = "PMC4827492"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160122-100323999,
    title = "Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene",
    journal = "Chemistry: a European Journal",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160122-100323999",
    id = "record",
    issn = "0947-6539",
    doi = "10.1002/chem.201502157",
    volume = "22"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615,
    title = "Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling",
    journal = "Journal of Materials Chemistry A",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615",
    id = "record",
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    doi = "10.1039/C5TA06426K",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160111-104516976,
    title = "Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor",
    journal = "Journal of Chemical Information and Modeling",
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    id = "record",
    issn = "1549-9596",
    doi = "10.1021/acs.jcim.5b00581",
    volume = "56",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896,
    title = "Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics",
    journal = "Physical Chemistry Chemical Physics",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896",
    id = "record",
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    doi = "10.1039/C5CP04516A",
    volume = "18"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659,
    title = "Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)",
    journal = "Journal of the American Chemical Society",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659",
    id = "record",
    issn = "0002-7863",
    doi = "10.1021/jacs.5b11390",
    volume = "138"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212,
    title = "Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb\_3",
    journal = "Acta Materialia",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212",
    id = "record",
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    doi = "10.1016/j.actamat.2015.11.021",
    volume = "103"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160105-110644565,
    title = "First-Principles Modeling of Ni\_4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming",
    journal = "Journal of Physical Chemistry C",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160105-110644565",
    id = "record",
    issn = "1932-7447",
    doi = "10.1021/acs.jpcc.5b06847",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160104-150344444,
    title = "Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry",
    journal = "ACS Nano",
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    id = "record",
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    doi = "10.1021/acsnano.5b06199",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20160928-133458291,
    title = "The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces",
    journal = "Preprints - American Chemical Society, Division of Energy \& Fuels",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20160928-133458291",
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    volume = "61"
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    chapter = "Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands",
    year = "2016",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170130-142028601",
    id = "record",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151202-075704916,
    title = "Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates",
    journal = "Journal of Physical Chemistry C",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151202-075704916",
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    doi = "10.1021/acs.jpcc.5b06224",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151103-075722264,
    title = "Solvation effects on the band edge positions of photocatalysts from first principles",
    journal = "Physical Chemistry Chemical Physics",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151103-075722264",
    id = "record",
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    doi = "10.1039/c5cp05740j",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006,
    title = "Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0",
    journal = "Journal of Physical Chemistry Letters",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006",
    id = "record",
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    doi = "10.1021/acs.jpclett.5b02247",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151012-132204304,
    title = "Holey Graphene as a Weed Barrier for Molecules",
    journal = "ACS Nano",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151012-132204304",
    id = "record",
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    doi = "10.1021/acsnano.5b03936",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150812-101036401,
    title = "Computational predictions of corroles as a class of Hsp90 inhibitors",
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    id = "record",
    issn = "1742-206X",
    doi = "10.1039/c5mb00352k",
    volume = "11"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151016-132506126,
    title = "Non-adiabatic dynamics modeling framework for materials in extreme conditions",
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    id = "record",
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    doi = "10.1016/j.mechmat.2015.02.008",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781,
    title = "Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781",
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    doi = "10.1021/acs.jpcc.5b08086",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151105-131542300,
    title = {Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide},
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    id = "record",
    issn = "0031-9007",
    doi = "10.1103/PhysRevLett.115.175501",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151019-111246285,
    title = "In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane",
    journal = "Journal of the American Chemical Society",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151019-111246285",
    id = "record",
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    doi = "10.1021/jacs.5b07073",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151012-155433250,
    title = "Annealing kinetics of electrodeposited lithium dendrites",
    journal = "Journal of Chemical Physics",
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    id = "record",
    issn = "0021-9606",
    doi = "10.1063/1.4930014",
    volume = "143"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20151023-155156156,
    title = "Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb\_3",
    journal = "Chemistry of Materials",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151023-155156156",
    id = "record",
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    doi = "10.1021/acs.chemmater.5b02268",
    volume = "27"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150918-110856646,
    title = "Fractal atomic-level percolation in metallic glasses",
    journal = "Science",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150918-110856646",
    id = "record",
    issn = "0036-8075",
    doi = "10.1126/science.aab1233",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150914-105538415,
    title = "Accurate Ab Initio Quantum Mechanics Simulations of Bi\_2Se\_3 and Bi\_2Te\_3 Topological Insulator Surfaces",
    journal = "Journal of Physical Chemistry Letters",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150914-105538415",
    id = "record",
    issn = "1948-7185",
    doi = "10.1021/acs.jpclett.5b01586",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150917-165132487,
    title = "Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility",
    journal = "Physical Review Letters",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150917-165132487",
    id = "record",
    issn = "0031-9007",
    doi = "10.1103/PhysRevLett.115.105501",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150909-100621676,
    title = "Redox Control of the Binding Modes of an Organic Receptor",
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    doi = "10.1021/jacs.5b05618",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150615-153012612,
    title = "G Protein-Coupled Odorant Receptors: from sequence to structure",
    journal = "Protein Science",
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    id = "record",
    issn = "0961-8368",
    doi = "10.1002/pro.2717",
    volume = "24",
    pmcid = "PMC4570547"
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    title = "Mechanistic insights into C-H activation using (phebox)Ir compounds",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150608-102548983,
    title = "Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry",
    journal = "Chemical Science",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150608-102548983",
    id = "record",
    issn = "2041-6520",
    doi = "10.1039/C5SC01305D",
    volume = "6",
    pmcid = "PMC5666513"
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@other{https://resolver.caltech.edu/CaltechAUTHORS:20151021-132151821,
    title = "CO2 reduction mechanisms by (PoCoP)Ir and (PeXeP)Co pincer catalysts for production of formate and CO",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20151021-132151821",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150713-090615762,
    title = "The atomistic origin of the extraordinary oxygen reduction activity of Pt₃Ni₇ fuel cell catalysts",
    journal = "Chemical Science",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150713-090615762",
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    doi = "10.1039/c5sc00840a",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150615-151220941,
    title = "Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life",
    journal = "Proceedings of the National Academy of Sciences of the United States of America",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150615-151220941",
    id = "record",
    issn = "0027-8424",
    doi = "10.1073/pnas.1503546112",
    volume = "112",
    pmcid = "PMC4491738"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150724-160814479,
    title = "Activation and Oxidation of Mesitylene C−H Bonds by (Phebox)Iridium(III) Complexes",
    journal = "Organometallics",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150724-160814479",
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    doi = "10.1021/acs.organomet.5b00200",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150622-083238741,
    title = "Ab initio study of intrinsic point defects in PbTe: an insight into phase stability",
    journal = "Acta Materialia",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150622-083238741",
    id = "record",
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    doi = "10.1016/j.actamat.2015.03.034",
    volume = "92"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208,
    title = "Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials",
    journal = "Journal of Materials Chemistry A",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208",
    id = "record",
    issn = "2050-7488",
    doi = "10.1039/C5TA02486B",
    volume = "3"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150514-124425839,
    title = "Phase stability in nanoscale material systems: extension from bulk phase diagrams",
    journal = "Nanoscale",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150514-124425839",
    id = "record",
    issn = "2040-3372",
    doi = "10.1039/c5nr01535a",
    volume = "7"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150706-121156041,
    title = "Theoretical and Experimental Studies of the Dechlorination  Mechanism of Carbon Tetrachloride on a Vivianite Ferrous  Phosphate Surface",
    journal = "Journal of Physical Chemistry A",
    year = "2015",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20150706-121156041",
    id = "record",
    issn = "1089-5639",
    doi = "10.1021/acs.jpca.5b01885",
    volume = "119"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20150625-130901097,
    title = "Electronic Structure of IrO\_2: The Role of the Metal d Orbitals",
    journal = "Journal of Physical Chemistry C",
    year = "2015",
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    title = "Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn\_3CaO\_4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal",
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    title = "A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M–R to vanadate oxo",
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    title = "Branched Polymeric Media: Perchlorate-Selective Resins from
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    journal = "Environmental Science and Technology",
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    title = "Identification and Characterization of an Activating F229V Substitution in the V2 Vasopressin Receptor in an Infant with NSIAD",
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    title = "A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H\_2 Uptake at 298 K",
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    title = "Conformational Preferences of trans-1,2- and cis-1,3-
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    title = "DFT Study of Water Adsorption and Decomposition on a Ga-Rich
 GaP(001)(2×4) Surface",
    journal = "Journal of Physical Chemistry C",
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    title = "Branched Polymeric Media: Boron-Chelating Resins from
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    title = "First-Principles Study of the Role of Interconversion Between NO\_2, N\_(2)O\_4, cis-ONO-NO\_2, and trans-ONO-NO\_2 in Chemical Processes",
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    title = "Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush:
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    journal = "Journal of Physical Chemistry C",
    year = "2012",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20121010-144500177",
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    title = "Agonist and antagonist interactions with the different functional states of the human cannabinoid CB1 receptor",
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    journal = "Protein Science",
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    title = "Handbook of Nanoscience, Engineering, and Technology",
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    title = "Understanding Three Hydration-Dependent Transitions of
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    title = "Synthesis and Characterization of the k^2-acac-O,O Complex
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    title = "Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems",
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    title = "Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF",
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    title = "Origin of the Pseudogap in High-Temperature Cuprate Superconductors",
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    title = "Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110926-110847236,
    title = "High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations",
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    title = "Experimental Study of Surfactant Retention on Kaolinite Clay",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20111114-153026931,
    title = "Phosphine-Catalyzed Annulations of Azomethine Imines:
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    title = "Extracellular and Intracellular Signaling",
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    title = "Iridium complexes bearing a PNP ligand, favoring facile C(sp^3)–H bond cleavage",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110627-112305378,
    title = "Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5  docking studies",
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    title = "Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110713-081531464,
    title = "Surface and Electronic Properties of Hydrogen Terminated
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    title = "Isomerization Mechanism in Hydrazone-Based Rotary Switches:
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    title = "An Inexpensive, Widely Available Material for 4 wt \% Reversible Hydrogen Storage Near Room Temperature",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798,
    title = "Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110627-164401296,
    title = "Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110601-091219051,
    title = "Predicted structures of agonist and antagonist bound complexes of adenosine A\_3 receptor",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110512-100508849,
    title = "The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110607-105428231,
    title = "Thermal Decomposition of Condensed-Phase Nitromethane from
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    title = "First Principles Study of the Ignition Mechanism for Hypergolic Bipropellants: N,N,N′,N′-Tetramethylethylenediamine (TMEDA) and N,N,N′,N′-Tetramethylmethylenediamine (TMMDA) with Nitric Acid",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110509-110054205,
    title = "Hydroxylation Structure and Proton Transfer Reactivity at the
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    title = "Interactions of Poly(amidoamine) Dendrimers with Human Serum
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    title = "Functionalization of Rhenium Aryl Bonds by O-Atom Transfer",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110519-102426786,
    title = "Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110504-140724328,
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    title = "Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism",
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    title = "Improved H\_2 Storage in Zeolitic Imidazolate Frameworks Using Li^+, Na^+, and K^+ Dopants, with an Emphasis on Delivery H\_2 Uptake",
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    title = "Electronic-Mechanical Coupling in Graphene from in situ Nanoindentation   Experiments and Multiscale Atomistic Simulations",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20110317-132727662,
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    title = "Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center",
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    title = "Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors",
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    title = "Multiscale Molecular Methods in Applied Chemistry",
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    title = "Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands",
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    title = "Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines",
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    title = "Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes",
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    title = "Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions",
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    title = "Competing, Coverage-Dependent Decomposition Pathways for C\_2H\_y Species on Nickel (111)",
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    title = "Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells:  Identification of Critical Mutations That Prevent E. coli Meningitis",
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    title = "ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst",
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    title = {Contact Resistance for "End-Contacted" Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics},
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    title = "Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment",
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    title = "Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes",
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    title = "Definitive Band Gaps for Single-Wall Carbon Nanotubes",
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    title = "Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells",
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    title = "Highly stable tetrathiafulvalene radical dimers in
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    title = "Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases",
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    title = "Prediction of the Three-Dimensional Structure for the Rat Urotensin II Receptor, and Comparison of the Antagonist Binding Sites and Binding Selectivity between Human and Rat Receptors from Atomistic Simulations",
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    title = "Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes",
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    title = "Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry",
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    title = "Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers",
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    title = "Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study",
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    title = "Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations",
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    title = "Analysis of the Influence of Alkyl Polyglycoside Surfactant and Cosolvent Structure on Interfacial Tension in Aqueous Formulations versus n-Octane",
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    title = "Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes",
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    title = "Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family",
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    title = "Mechanically bonded macromolecules",
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    title = "Radically enhanced molecular recognition",
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    doi = "10.1038/nchem.479",
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    title = "The dynamics of highly excited electronic systems: Applications of the electron force field",
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    title = "Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements",
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    title = "Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts",
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    title = "Equilibrium ^2H/^1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers",
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    title = "Equilibrium ^2H/^1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations",
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    title = "Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures",
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    title = "Structures, Energetics, and Reaction Barriers for CH\_x Bound to the Nickel (111) Surface",
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    title = "On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions",
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    title = "Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry",
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    title = "Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis",
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    title = "Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations",
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    title = "A bonding model for gold(I) carbene complexes",
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    title = "Mechanisms of base selection by the E.coli mispaired uracil glycosylase",
    journal = "Journal of Biological Chemistry",
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    title = "Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N\_2",
    journal = "Analytical Chemistry",
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    title = "Dendritic Chelating Agents. 2. U(VI) Binding to Poly(amidoamine) and Poly(propyleneimine) Dendrimers in Aqueous Solutions",
    journal = "Environmental Science and Technology",
    year = "2008",
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    doi = "10.1021/es0715905",
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    title = "An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds",
    journal = "SPE Journal",
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    id = "record",
    issn = "1086-055X",
    doi = "10.2118/99612-PA",
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    title = "Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets",
    journal = "Journal of Physical Chemistry A",
    year = "2008",
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    doi = "10.1021/jp074806y",
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    title = {Reply to "Comments on 'Refinement of COSMO−SAC and the Applications'"},
    journal = "Industrial \& Engineering Chemistry Research",
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    title = "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation",
    journal = "Journal of Physical Chemistry A",
    year = "2008",
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    doi = "10.1021/jp709896w",
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    title = "Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state",
    journal = "Angewandte Chemie International Edition",
    year = "2008",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:CONac08",
    id = "record",
    issn = "1433-7851",
    doi = "10.1002/anie.200802575",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-155713291,
    title = "Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M−CH\_3 Bond",
    journal = "Journal of the American Chemical Society",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170424-155713291",
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    doi = "10.1021/ja0714742",
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    title = "Superlubricity mechanism of diamond-like carbon with glycerol. Coupling of experimental and simulation studies",
    journal = "Journal of Physics: Conference Series",
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    id = "record",
    issn = "1742-6596",
    doi = "10.1088/1742-6596/89/1/012003",
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    title = "Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations",
    journal = "Journal of Physical Chemistry B",
    year = "2007",
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    id = "record",
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    doi = "10.1021/jp072792q",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-082600265,
    title = "Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations",
    journal = "Journal of Physical Chemistry C",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170614-082600265",
    id = "record",
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    doi = "10.1021/jp074452a",
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    title = "Excited Electron Dynamics Modeling of Warm Dense Matter",
    journal = "Physical Review Letters",
    year = "2007",
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    id = "record",
    issn = "0031-9007",
    doi = "10.1103/PhysRevLett.99.185003",
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    title = "Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site",
    journal = "Journal of Molecular Graphics and Modelling",
    year = "2007",
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    id = "record",
    issn = "1093-3263",
    doi = "10.1016/j.jmgm.2007.07.003",
    volume = "26",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20131114-153427497,
    title = "Local structure of interstitial Zn in β-Zn\_4Sb\_3",
    journal = "Physica Status Solidi - Rapid Research Letters",
    year = "2007",
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    id = "record",
    issn = "1862-6254",
    doi = "10.1002/pssr.200701168",
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    title = "Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior",
    journal = "Journal of Physical Chemistry C",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170616-135846269",
    id = "record",
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    doi = "10.1021/jp075389s",
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    title = "Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals",
    journal = "Physical Review Letters",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:BUEprl07",
    id = "record",
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    doi = "10.1103/PhysRevLett.99.165502",
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    title = "Unraveling the Wacker Oxidation Mechanisms",
    journal = "Journal of the American Chemical Society",
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    title = "Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation",
    journal = "Physical Review Letters",
    year = "2007",
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    id = "record",
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    doi = "10.1103/PhysRevLett.99.148303",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170222-080249889,
    title = "The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands",
    journal = "Journal of the American Chemical Society",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170222-080249889",
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    doi = "10.1021/ja070516j",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170426-090124312,
    title = "Dendritic Anion Hosts: Perchlorate Uptake by G5-NH\_2 Poly(propyleneimine) Dendrimer in Water and Model Electrolyte Solutions",
    journal = "Environmental Science and Technology",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170426-090124312",
    id = "record",
    issn = "0013-936X",
    doi = "10.1021/es0710959",
    volume = "41"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170515-111024186,
    title = "Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist",
    journal = "Journal of the American Chemical Society",
    year = "2007",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20170515-111024186",
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    doi = "10.1021/ja070865d",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-141751189,
    title = "Pd-Mediated Activation of Molecular Oxygen: Pd(0) versus Direct Insertion",
    journal = "Journal of the American Chemical Society",
    year = "2007",
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    doi = "10.1021/ja070462d",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170425-105141846,
    title = "Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics",
    journal = "Journal of the American Chemical Society",
    year = "2007",
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    doi = "10.1021/ja061443r",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-092802954,
    title = "Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics",
    journal = "Journal of Physical Chemistry C",
    year = "2007",
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    id = "record",
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    doi = "10.1021/jp072794a",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195,
    title = "Lithium-Doped Metal-Organic Frameworks for Reversible H\_2 Storage at Ambient Temperature",
    journal = "Journal of the American Chemical Society",
    year = "2007",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:TAHprb07,
    title = "Chiral plaquette polaron theory of cuprate superconductivity",
    journal = "Physical Review B",
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    id = "record",
    issn = "1098-0121",
    doi = "10.1103/PhysRevB.76.014514",
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    title = "Understanding DNA based Nanostructures",
    journal = "Journal of Nanoscience and Nanotechnology",
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    id = "record",
    issn = "1533-4880",
    doi = "10.1166/jnn.2007.704",
    volume = "7"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-082601127,
    title = "pK\_a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model",
    journal = "Journal of Physical Chemistry A",
    year = "2007",
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    doi = "10.1021/jp071040t",
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    title = "Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V\_4O\_(10)Cluster",
    journal = "Journal of Physical Chemistry C",
    year = "2007",
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    doi = "10.1021/jp0663917",
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    title = "Origin of static friction and its relationship to adhesion at the atomic scale",
    journal = "Physical Review B",
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    id = "record",
    issn = "1098-0121",
    doi = "10.1103/PhysRevB.75.144114",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-085814952,
    title = "Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches",
    journal = "Journal of Physical Chemistry C",
    year = "2007",
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    doi = "10.1021/jp065302n",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-071851389,
    title = "Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930,
    title = "Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism",
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    title = "Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands",
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    title = "Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations",
    journal = "Journal of Physical Chemistry B",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-085815226,
    title = "Structures and Transport Properties of Hydrated Water-Soluble Dendrimer-Grafted Polymer Membranes for Application to Polymer Electrolyte Membrane Fuel Cells: Classical Molecular Dynamics Approach",
    journal = "Journal of Physical Chemistry C",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170711-125443699,
    title = "Linking Molecular Switches to Platinum Electrodes Studied with DFT",
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    title = "Amorphous and Polycrystalline Thin-Film Silicon Science and Technology",
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    title = "Scanning Tunneling Microscopy of Ethylated Si(111) Surfaces Prepared by a Chlorination/Alkylation Process",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170425-094948518,
    title = "Mechanism of Direct Molecular Oxygen Insertion in a Palladium(II)−Hydride Bond",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:ZHAapl06b,
    title = "Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric",
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    title = "Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-150659069,
    title = "Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4'-di-tert-butyl-2,2-Bipyridine Complex",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-083755646,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:VAIjbc06,
    title = "Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed by Experimental Validation",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-074403703,
    title = "Exploring the Molecular Mechanism for Color Distinction in Humans",
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    title = "Physical Chemistry of Interfaces and Nanomaterials V",
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    title = {Reply to the Comment on "Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances"},
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    title = "Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C−H Activation Studies with Benzene",
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    title = "Aminomethanol water elimination: Theoretical examination",
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    title = "Atomic simulations of kinetic friction and its velocity dependence at Al / Al and α-Al₂O₃ / α-Al₂O₃ interfaces",
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    title = "Linear Artificial Molecular Muscles",
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    title = "Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study",
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    title = "Mechanisms of Single-Walled Carbon Nanotube Probe−Sample Multistability in Tapping Mode AFM Imaging",
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    title = "Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF",
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    title = "Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Fréchet Polyaryl Ethereal Dendrimer and Linear PTFE",
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    title = "Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field",
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    title = "Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111)",
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    title = "Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912-93",
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    title = "ReaxFF\_(MgH) Reactive Force Field for Magnesium Hydride Systems",
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    title = "Effect of Solvent and pH on the Structure of PAMAM Dendrimers",
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    title = "Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces",
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    title = "SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter,  Portland, Oregon, 20-25 July 2003",
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    title = "Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations",
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    title = "Thermodynamic Properties of Multifunctional Oxygenates in Atmospheric Aerosols from Quantum Mechanics and Molecular Dynamics: Dicarboxylic Acids",
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    title = "A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by (−)-Sparteine−Pd^(II) Complexes",
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    title = "Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations",
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    title = "Adsorption of Atomic H and O on the (111) Surface of Pt\_3Ni Alloys",
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    title = "5-Formyluracil-Induced Perturbations of DNA Function",
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    title = "Making Sense of Olfaction through Predictions of the 3-D Structure and Function of Olfactory Receptors",
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    title = "Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation",
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    title = "First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin",
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    title = "Dendritic Chelating Agents. 1. Cu(II) Binding to Ethylene Diamine Core Poly(amidoamine) Dendrimers in Aqueous Solutions",
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    title = "Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories",
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    title = "The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists",
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    title = "Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence",
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    title = "Predicted 3D structure for the human β2 adrenergic receptor and its binding site for agonists and antagonists",
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    title = "Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation",
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    title = "M3B: A Coarse Grain Force Field for Molecular Simulations of Malto-Oligosaccharides and Their Water Mixtures",
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    title = "Mechanism of Ru(II)-Catalyzed Olefin Insertion and C−H Activation from Quantum Chemical Studies",
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    title = "Adhesion and nonwetting-wetting transition in the Al/alpha-Al\_2O\_3 interface",
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    title = "Substituent Effects and Nearly Degenerate Transition States: Rational Design of Substrates for the Tandem Wolff−Cope Reaction",
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    title = "Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins",
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    title = "First Principles Calculations of the pK\_a Values and Tautomers of Isoguanine and Xanthine",
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    title = "Experiment and Theory",
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    title = "Theoretical Chemistry Comes Alive: Full Partner with Experiment",
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    title = "Classical stochastic diffusion theory for thermal desorption from solid surfaces",
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    title = "Summary Abstract: Mott insulator model of the Si(111)-(2×1) surface",
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    doi = "10.1103/PhysRevB.24.6135",
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    title = "Core to surface excitations on GaAs(110)",
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    title = "Oxidation of silicon surfaces",
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    title = "Geometry of the abrupt (110) Ge/GaAs interface",
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    title = "The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations",
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    title = "The Rydberg states of trans-1, 3-5-hexatriene from ab initio and configuration interaction calculations",
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    title = "Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl\_2",
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    year = "1980",
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    id = "record",
    issn = "2469-9950",
    doi = "10.1103/PhysRevB.22.2767",
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    title = "Chemisorption of Al and Ga on the GaAs (110) surface",
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    year = "1980",
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    title = "Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:BARjvst80,
    title = "Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory",
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    title = "Reconstruction and oxidation of the GaAs(110) surface",
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    title = "Study of surfaces and interfaces using quantum chemistry techniques",
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    title = "Theoretical studies of nickel clusters and chemisorption of hydrogen",
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    title = "Biochemical and Clinical Aspects of Oxygen",
    chapter = "Singlet molecular oxygen chemistry and implications for flavin-cofactor hydroxylations",
    year = "1979",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-256279000.5",
    id = "record",
    isbn = "978-0-12-164380-5",
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@inbook{https://resolver.caltech.edu/CaltechAUTHORS:20230728-234737362,
    title = "Biochemical and Clinical Aspects of Oxygen",
    chapter = "Theoretical Studies of the Bonding of O₂ to Hemoglobin; Implications for Cooperativity",
    year = "1979",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230728-234737362",
    id = "record",
    isbn = "978-0-12-164380-5",
    doi = "10.1016/B978-0-121-64380-5.X5001-4"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-256274000.3,
    title = "Mechanisms of gas-phase and liquid-phase ozonolysis",
    journal = "Journal of the American Chemical Society",
    year = "1978",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-256274000.3",
    id = "record",
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    doi = "10.1021/ja00491a010",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20120730-091141533,
    title = "The Description of Chemical Bonding From AB Initio Calculations",
    journal = "Annual Review of Physical Chemistry",
    year = "1978",
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    id = "record",
    issn = "0066-426X",
    doi = "10.1146/annurev.pc.29.100178.002051",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20220317-153638277,
    title = "Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin",
    journal = "Journal of the American Chemical Society",
    year = "1978",
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    id = "record",
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    doi = "10.1021/ja00486a015",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20120727-154434637,
    title = "Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation",
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    year = "1978",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-256268000.2,
    title = "Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions",
    journal = "Tetrahedron Letters",
    year = "1978",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-256268000.2",
    id = "record",
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    title = "Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies",
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    title = "Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin",
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    year = "1977",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:OLApnas77,
    title = "Molecular Description of Dioxygen Bonding in Hemoglobin",
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    id = "record",
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    doi = "10.1073/pnas.74.4.1315",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20230328-012431429,
    title = "Ab initio theoretical studies of the Rydberg states of formaldehyde",
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    title = "Methanation of CO over Ni catalyst: A theoretical study",
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    title = "The electronic structure of pyrazine. Configuration
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    title = "Triplet states of the amide group. Trapped electron spectra of formamide and related molecules",
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    title = "The generalized valence bond description of O2",
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    title = "Spatially projected generalized valence bond description of the π-states of allyl radical",
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    title = "Nature of the excited states of He\_2",
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    id = "record",
    issn = "2469-9926",
    doi = "10.1103/PhysRevA.12.1203",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:GODpnas75,
    title = "Ozone model for bonding of an O₂ to heme in oxyhemoglobin",
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    year = "1975",
    url = "https://resolver.caltech.edu/CaltechAUTHORS:GODpnas75",
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    doi = "10.1073/pnas.72.6.2335",
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    pmcid = "PMC432752"
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    title = "Configuration interaction studies of the excited states of water",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180801-091210021,
    title = "Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical",
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    year = "1975",
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    title = "Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:CARpra73,
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    doi = "10.1103/PhysRevA.8.2436",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180731-132413916,
    title = "Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene",
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    title = "Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H\_3, BH, H\_(2)O, C\_(2)H\_6, and O\_2",
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    url = "https://resolver.caltech.edu/CaltechAUTHORS:20120727-105852837",
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    doi = "10.1063/1.1678308",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20210709-153802732,
    title = "Theoretical investigations of the trimethylene biradical",
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    id = "record",
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    doi = "10.1021/ja00757a057",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20201128-233137391,
    title = "Generalized orbital description of the reactions of small molecules",
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    doi = "10.1021/ja00754a006",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20200221-112529321,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180802-140047979,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-142600139,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:GUBjcp70,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-135500279,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-133817879,
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-132927381,
    title = "Exchange kinetic energy, contragradience, and chemical binding",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180712-134309000,
    title = "The symmetric group and the spin generalized SCF method",
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    title = "The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations",
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    title = "The theoretical description of the (ππ*) excited states of ethylene",
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    title = "New approach to energy-band calculations with results for lithium metal",
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    id = "record",
    issn = "0031-9007",
    doi = "10.1103/PhysRevLett.23.300",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20120905-103928118,
    title = "Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method",
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    title = "The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions",
    journal = "Chemical Physics Letters",
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    title = "Ab Initio Calculations on the H\_(2)+D\_(2)=2HD Four‐Center Exchange Reaction. I. Elements of the Reaction Surface",
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    title = "Core polarization and hyperfine structure of the B, C, N, O, and F atoms",
    journal = "Physical Review",
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    doi = "10.1103/PhysRev.182.48",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-194836521,
    title = "Excited States of H\_2O using improved virtual orbitals",
    journal = "Chemical Physics Letters",
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    title = "Electronic Structure of LiH According to a Generalization of the Valence-Bond Method",
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    title = "Lithium energy-band structure calculations using ab initio pseudopotentials",
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    doi = "10.1103/PhysRev.180.747",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180712-130448241,
    title = "The optimum orbitals for the H2 + D⇌H + HD exchange reaction",
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    doi = "10.1002/qua.560030711",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:GODpr68d,
    title = "Magnetic hyperfine structure and core polarization in the excited states of lithium",
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    doi = "10.1103/PhysRev.176.106",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-153930192,
    title = "A direct test of the validity of the use of pseudopotentials in molecules",
    journal = "Chemical Physics Letters",
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    volume = "2"
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    title = "New foundation for the use of pseudopotentials in metals",
    journal = "Physical Review",
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    id = "record",
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    doi = "10.1103/PhysRev.174.659",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:GODpr68a,
    title = "A new type of wave function for Li, Be+, and B++",
    journal = "Physical Review",
    year = "1968",
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    id = "record",
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    volume = "169"
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@article{https://resolver.caltech.edu/CaltechAUTHORS:GODDpr68b,
    title = "Concerning the stability of the negative ions H- and Li-",
    journal = "Physical Review",
    year = "1968",
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    id = "record",
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    doi = "10.1103/PhysRev.172.7",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20120829-145956135,
    title = "Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions",
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@article{https://resolver.caltech.edu/CaltechAUTHORS:20120816-110117376,
    title = "Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms",
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    title = "Improved Quantum Theory of Many-Electron Systems. III. The GF Method",
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    title = "Improved quantum theory of many-electron systems. II. The basic method",
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    doi = "10.1103/PhysRev.157.81",
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