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The last 5 uploaded publications
Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research
Qiu He, Xiaobin Liao, Lixue Xia, Zhaohuai Li, Huan Wang, Yan Zhao, Donald G Truhlar (2019). Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research. , 123(34), DOI: https://doi.org/10.1021/acs.jpcc.9b05235.
Article4 days agoDirect diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen
Yinan Shu, Joanna Kryven, Antonio G. S. de Oliveira‐Filho, Linyao Zhang, Guoliang Song, Shaohong Li, Rubén Meana‐Pañeda, Bina Fu, Joel M. Bowman, Donald G Truhlar (2019). Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. , 151(10), DOI: https://doi.org/10.1063/1.5111547.
Article4 days agoSelective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal–Organic Framework
Jian Zheng, Jingyun Ye, Manuel Á. Ortuño, John L. Fulton, Oliver Y. Gutiérrez, Donald M. Camaioni, Radha Kishan Motkuri, Zhanyong Li, Thomas E. Webber, B. Layla Mehdi, Nigel D. Browning, R. Lee Penn, Omar K. Farha, Joseph T. Hupp, Donald G Truhlar, Christopher J. Cramer, Johannes A. Lercher (2019). Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal–Organic Framework. , 141(23), DOI: https://doi.org/10.1021/jacs.9b02902.
Article4 days agoMultistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion
Lili Xing, Zhandong Wang, Donald G Truhlar (2019). Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion. , 141(46), DOI: https://doi.org/10.1021/jacs.9b09194.
Article4 days agoCalculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Andrew M. Sand, Katherine M. Kidder, Donald G Truhlar, Laura Gagliardi (2019). Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. , 123(45), DOI: https://doi.org/10.1021/acs.jpca.9b08134.
Article4 days ago