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    • Laura Gagliardi

    29 results in Authors: Laura Gagliardi

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    The Ranked-Orbital Approach to Selecting Active Spaces

    , Authors: Daniel King, Laura Gagliardi
    565
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Machine-Learned Energy Functionals for Strongly Correlated Systems

    , Authors: Daniel King, Laura Gagliardi, Donald Truhlar
    680
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database

    , Authors: Andrew Rosen, Shaelyn Iyer, Debmalya Ray, Zhenpeng Yao, Alan Aspuru-Guzik, Laura Gagliardi, Justin Notestein, Randall Q. Snurr
    2,135
    Downloads
    3
    Citations
    Category: Inorganic Chemistry
    ,
    Working Paper
    , Title:

    Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

    , Authors: Ashley Hastings, Debmalya Ray, WooSeok Jeong, Laura Gagliardi, Omar K. Farha, Amy Hixon
    430
    Downloads
    Category: Inorganic Chemistry
    ,
    Working Paper
    , Title:

    Multiple Bonds in Novel Uranium-Transition Metal Complexes

    , Authors: Prachi Sharma, Dale Pahls, Bianca Ramirez, Connie C. Lu, Laura Gagliardi
    924
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

    , Authors: WooSeok Jeong, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh, Laura Gagliardi
    802
    Downloads
    Category: Physical Chemistry
    ,
    Working Paper
    , Title:

    Role of Triplet States in the Photodynamics of Aniline

    , Authors: Aleksandr Lykhin, Donald G. Truhlar, Laura Gagliardi
    331
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

    , Authors: Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi
    478
    Downloads
    Category: Catalysis
    ,
    Working Paper
    , Title:

    Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

    , Authors: Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi
    1,126
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Localized Active Space Pair-Density Functional Theory

    , Authors: Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi
    331
    Downloads