2 citations · 2 across the 3 of their papers we have counts for
5 papers
"Gold-Standard" -Machine Learned and Transferable Potential for Linear Alkanes
Chen Qu, Thomas C. Allison, Apurba Nandi +4
The conformational properties of linear alkanes, CH, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were…
The quantum nature of ubiquitous vibrational features revealed for ethylene glycol
Apurba Nandi, Riccardo Conte, Priyanka Pandey +4
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is…
Extending the atomic decomposition and many-body representation, a chemistry-motivated monomer-centered approach for machine learning potentials
Qi Yu, Ruitao Ma, Chen Qu +6
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN)…
Quantum mechanical deconstruction of vibrational energy transfer rate and pathways modified by collective vibrational strong coupling
Qi Yu, Dong H. Zhang, Joel M. Bowman
Recent experiments have demonstrated that vibrational strong coupling (VSC) between molecular vibrations and the optical cavity field can modify vibrational energy transfer (VET) p…
Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: all rovibrational mode quenching of water due to H impact on a six-dimensional potential energy surface
Benhui Yang, Chen Qu, J. M. Bowman +5
The rovibrational level populations, and subsequent emission in various astrophysical environments, is driven by inelastic collision processes. The available rovibrational rate coe…