Showing 1 - 11 results of 11 for search 'Donald G Truhlar', query time: 0.04s Refine Results
  1. 1
    Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

    Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks by Indrani Choudhuri, Donald G. Truhlar

    Published 2020-03-01
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  2. 2
    Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

    Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules by Yan Sun, Bo Long, Donald G. Truhlar

    Published 2023-01-01
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  3. 3
    Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

    Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings by Meagan S. Oakley, Laura Gagliardi, Donald G. Truhlar

    Published 2021-05-01
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  4. 4
    Kinetics of the Toluene Reaction with OH Radical

    Kinetics of the Toluene Reaction with OH Radical by Rui Ming Zhang, Donald G. Truhlar, Xuefei Xu

    Published 2019-01-01
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  5. 5
    Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

    Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry by Bo Long, Junwei Lucas Bao, Donald G. Truhlar

    Published 2019-05-01
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  6. 6
    Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

    Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms by Xin-Ping Wu, Laura Gagliardi, Donald G. Truhlar

    Published 2018-05-01
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  7. 7
    Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

    Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis by Varinia Bernales, Manuel A. Ortuño, Donald G. Truhlar, Christopher J. Cramer, Laura Gagliardi

    Published 2017-12-01
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  8. 8
    Bioinspired mechanically interlocking holey graphene@SiO2 anode

    Bioinspired mechanically interlocking holey graphene@SiO2 anode by Fei Wang, Xiaobin Liao, Haoyu Wang, Yan Zhao, Jian Mao, Donald G. Truhlar

    Published 2022-10-01
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  9. 9
    An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors.

    An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors. by Paola Laurino, Ágnes Tóth-Petróczy, Rubén Meana-Pañeda, Wei Lin, Donald G Truhlar, Dan S Tawfik

    Published 2016-03-01
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  10. 10
    Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

    Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits by Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

    Published 2022-09-01
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  11. 11
    High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

    High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration by Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O’Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr

    Published 2022-05-01
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