# Yihan Shao, Ph.D.

## Affiliations: | 2016 | Chemistry and Biochemistry | University of Oklahoma, Norman, Norman, OK, United States |

##### Area:

Theoretical Chemistry##### Google:

"Yihan Shao"## Mean distance: 8.7 | S | N | B | C | P |

#### Parents

Sign in to add mentorMartin Head-Gordon | grad student | 2002 | UC Berkeley | |

(Linear scaling methods in density functional theory calculations.) |

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#### Publications

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Bellonzi N, Alguire E, Fatehi S, et al. (2020) TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings. The Journal of Chemical Physics. 152: 044112 |

Shao Y, Mei Y, Sundholm D, et al. (2019) Benchmarking the performance of time-dependent density functional theory methods on biochromophores. Journal of Chemical Theory and Computation |

Pan X, Li P, Ho J, et al. (2019) Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. Physical Chemistry Chemical Physics : Pccp |

Li P, Liu F, Shao Y, et al. (2019) Computational Insights into Endo/Exo Selectivity of Diels--Alder Reaction in Explicit Solvent at ab Initio Quantum Mechanical/Molecular Mechanical Level. The Journal of Physical Chemistry. B |

Mao Y, Head-Gordon M, Shao Y. (2018) Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical Science. 9: 8598-8607 |

Li P, Jia X, Pan X, et al. (2018) Accelerated Computation of Free Energy Profile at ab initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. I. Weighted Thermodynamics Perturbation. Journal of Chemical Theory and Computation |

Li P, Liu F, Jia X, et al. (2018) Efficient Computation of Free Energy Surfaces of Diels⁻Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level. Molecules (Basel, Switzerland). 23 |

Wang M, Li P, Jia X, et al. (2017) An Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. Journal of Chemical Information and Modeling |

Mao Y, Shao Y, Dziedzic J, et al. (2017) Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis. Journal of Chemical Theory and Computation |

Huang J, Mei Y, Koenig G, et al. (2017) An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of Chemical Theory and Computation |