Hasil Pencarian - Donald G. Truhlar

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  1. 1
    Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

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

    Diterbitkan 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 oleh Yan Sun, Bo Long, Donald G. Truhlar

    Diterbitkan 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 oleh Meagan S. Oakley, Laura Gagliardi, Donald G. Truhlar

    Diterbitkan 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 oleh Rui Ming Zhang, Donald G. Truhlar, Xuefei Xu

    Diterbitkan 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 oleh Bo Long, Junwei Lucas Bao, Donald G. Truhlar

    Diterbitkan 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 oleh Xin-Ping Wu, Laura Gagliardi, Donald G. Truhlar

    Diterbitkan 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 oleh Varinia Bernales, Manuel A. Ortuño, Donald G. Truhlar, Christopher J. Cramer, Laura Gagliardi

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

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

    Diterbitkan 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. oleh Paola Laurino, Ágnes Tóth-Petróczy, Rubén Meana-Pañeda, Wei Lin, Donald G Truhlar, Dan S Tawfik

    Diterbitkan 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 oleh Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

    Diterbitkan 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 oleh 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

    Diterbitkan 2022-05-01
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  12. 12
    Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

    Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol oleh Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald M. Camaioni, John L. Fulton, Donald G. Truhlar, Matthew Neurock, Christopher J. Cramer, Oliver Y. Gutiérrez, Johannes A. Lercher

    Diterbitkan 2020-11-01
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  13. 13
    Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries

    Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries oleh Xin He, Bo Yan, Xin Zhang, Zigeng Liu, Dominic Bresser, Jun Wang, Rui Wang, Xia Cao, Yixi Su, Hao Jia, Clare P. Grey, Henrich Frielinghaus, Donald G. Truhlar, Martin Winter, Jie Li, Elie Paillard

    Diterbitkan 2018-12-01
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