Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

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319. Q. Yu, P. E. Schneider, and S. Hammes-Schiffer, “Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths,” J. Chem. Phys. 156, 114115 (2022). DOI: 10.1063/5.0085344

Direct dynamics with nuclear-electronic orbital density functional theory

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316. Z. Tao, Q. Yu, S. Roy, and S. Hammes-Schiffer, “Direct dynamics with nuclear-electronic orbital density functional theory,” Acc. Chem. Res. 54, 4131-4141 (2021). DOI: 10.1021/acs.accounts.1c00516

Nuclear-electronic orbital multistate density functional theory

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288. Q. Yu and S. Hammes-Schiffer, “Nuclear-electronic orbital multistate density functional theory,” J. Phys. Chem. Lett. 11, 10106-10113 (2020).

Development of nuclear basis sets for multicomponent quantum chemistry methods

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280. Q. Yu, F. Pavošević, and S. Hammes-Schiffer, “Development of nuclear basis sets for multicomponent quantum chemistry methods,” J. Chem. Phys. 152, 244123 (2020).