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Yihan Shao, Ph.D.

Affiliations: 
2016 Chemistry and Biochemistry University of Oklahoma, Norman, Norman, OK, United States 
Area:
Theoretical Chemistry
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Parents

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Martin Head-Gordon grad student 2002 UC Berkeley
 (Linear scaling methods in density functional theory calculations.)

Children

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Zhu Zou grad student University of Oklahoma, Norman

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Publications

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Ji X, Pei Z, Huynh KN, et al. (2025) On the entanglement of chromophore and solvent orbitals. The Journal of Chemical Physics. 162
DeRosa JR, Subotnik JE, Pei Z, et al. (2025) Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti + CHOH. The Journal of Physical Chemistry. A
Tao Z, Duston T, Pei Z, et al. (2024) An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism. The Journal of Chemical Physics. 161
Duston T, Tao Z, Bian X, et al. (2024) A Phase-Space Electronic Hamiltonian For Vibrational Circular Dichroism. Journal of Chemical Theory and Computation
Pan X, Snyder R, Wang JN, et al. (2023) Training machine learning potentials for reactive systems: A Colab tutorial on basic models. Journal of Computational Chemistry
Pan X, Van R, Pu J, et al. (2023) Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions. Journal of Chemical Theory and Computation
Menger MFSJ, Ou Q, Shao Y, et al. (2023) Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase. The Journal of Physical Chemistry. A. 127: 8427-8436
Yao S, Van R, Pan X, et al. (2023) Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. Rsc Advances. 13: 4565-4577
Athavale V, Teh HH, Shao Y, et al. (2023) Analytical gradients and derivative couplings for the TDDFT-1D method. The Journal of Chemical Physics. 157: 244110
Satalkar V, Benassi E, Mao Y, et al. (2022) Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs. Journal of Photochemistry and Photobiology. a, Chemistry. 431
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