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Theoretical and Computational Chemistry
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Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Incorporating Nuclear Quantum Effects in Molecular Dynamics

Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules

Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory

Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory

Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects

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