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The last 5 uploaded publications
M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications
Pragya Verma, Benjamin G. Janesko, Ying Wang, Xiao He, Giovanni Scalmani, Michael J. Frisch, Donald G Truhlar (2019). M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. , 15(9), DOI: https://doi.org/10.1021/acs.jctc.9b00411.
Article37 days agoSupervised learning of a chemistry functional with damped dispersion
Yiwei Liu, Cheng ZHANG, Zhonghua Liu, Donald G Truhlar, Ying Wang, Xiao He (2022). Supervised learning of a chemistry functional with damped dispersion. , 3(1), DOI: https://doi.org/10.1038/s43588-022-00371-5.
Article37 days agoSupervised Learning of a Chemistry Functional with Damped Dispersion
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G Truhlar, Ying Wang, Xiao He (2022). Supervised Learning of a Chemistry Functional with Damped Dispersion. , DOI: https://doi.org/10.5281/zenodo.7306137.
Article37 days agoPerformance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals
Cheng Zhang, Pragya Verma, Jiaxu Wang, Yiwei Liu, Xiao He, Ying Wang, Donald G Truhlar, Zhonghua Liu (2022). Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. , 19(1), DOI: https://doi.org/10.1021/acs.jctc.2c00822.
Article37 days agoM06-SX screened-exchange density functional for chemistry and solid-state physics
Ying Wang, Pragya Verma, Lujia Zhang, Yaqi Li, Zhonghua Liu, Donald G Truhlar, Xiao He (2020). M06-SX screened-exchange density functional for chemistry and solid-state physics. , 117(5), DOI: https://doi.org/10.1073/pnas.1913699117.
Article37 days ago