Showing 1 - 20 results of 27 for search 'American Chemical Society', query time: 0.62s Refine Results
  1. 1
    Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics
    “...American Chemical Society,...”
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  2. 2
    Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe(IV)=O
    “...American Chemical Society,...”
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  3. 3
    Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
    “...American Chemical Society,...”
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  4. 4
    First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity
    “...American Chemical Society,...”
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  5. 5
    Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
    “...American Chemical Society,...”
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  6. 6
    Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation
    “...American Chemical Society (ACS),...”
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  7. 7
    Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies
    “...American Chemical Society (ACS),...”
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  8. 8
    The Protein's Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1
    “...American Chemical Society (ACS),...”
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  9. 9
    When Is Ligand pK[subscript a] a Good Descriptor for Catalyst Energetics? In Search of Optimal CO₂ Hydration Catalysts
    “...American Chemical Society (ACS),...”
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  10. 10
    Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
    “...American Chemical Society (ACS),...”
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  11. 11
    Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics
    “...American Chemical Society (ACS),...”
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  12. 12
    Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways
    “...American Chemical Society (ACS),...”
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  13. 13
    DesDesigning in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
    “...American Chemical Society (ACS),...”
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  14. 14
    Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation
    “...American Chemical Society (ACS),...”
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  15. 15
    Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics
    “...American Chemical Society (ACS),...”
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  16. 16
    How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
    “...American Chemical Society (ACS),...”
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  17. 17
    Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
    “...American Chemical Society (ACS),...”
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  18. 18
    Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
    by Zhao, Qing, Kulik, Heather Janine
    Published 2018
    “...American Chemical Society (ACS),...”
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  19. 19
    Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table
    “...American Chemical Society (ACS),...”
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  20. 20
    Systematic Quantum Mechanical Region Determination in QM/MM Simulation
    “...American Chemical Society (ACS),...”
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