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Qi Yu

2PUBLICATIONS

6CO-AUTHORS

Theoretical quantum chemistryProcess control and simulation

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Publications (2)

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|Mar 23, 2022

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

Qi Yu, Patrick E Schneider, Sharon Hammes-Schiffer

|Feb 02, 2022

Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods.

Paul L Houston, Chen Qu, Apurba Nandi

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Frequent Collaborators

1 joint publications

Paul L Houston

1 joint publications

Chen Qu

1 joint publications

Apurba Nandi

1 joint publications

Riccardo Conte

1 joint publications

Joel M Bowman

1 joint publications

Sharon Hammes-Schiffer

Frequent Collaborators

1 joint publications

Paul L Houston

1 joint publications

Chen Qu

1 joint publications

Apurba Nandi

1 joint publications

Riccardo Conte

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