Yihan Shao, Ph.D.
Affiliations: | 2016 | Chemistry and Biochemistry | University of Oklahoma, Norman, Norman, OK, United States |
Area:
Theoretical ChemistryGoogle:
"Yihan Shao"Mean distance: 8.7 | S | N | B | C | P |
Parents
Sign in to add mentor| 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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| 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 |
| Pei Z, Mao Y, Shao Y, et al. (2022) Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles. The Journal of Chemical Physics. 157: 164110 |
| Cofer-Shabica DV, Menger MFSJ, Ou Q, et al. (2022) INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations. Journal of Chemical Theory and Computation |
| Liang W, Pei Z, Mao Y, et al. (2022) Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. The Journal of Chemical Physics. 156: 210901 |
| Yang J, Pei Z, Leon EC, et al. (2022) Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. The Journal of Chemical Physics. 156: 124104 |