Yihan Shao, Ph.D.

Affiliations: 
2016 Chemistry and Biochemistry University of Oklahoma, Norman, Norman, OK, United States 
Area:
Theoretical Chemistry
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"Yihan Shao"
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Martin 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
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