42 citations · 57 across the 7 of their papers we have counts for
7 papers
Monomeric machine learning potential for general covalent molecules: linear alkanes as an example
Xinze Li, Ruitao Ma, Chen Qu +2
Machine-learning potentials (MLPs) have become important tools for modern molecular simulations. However, developing models that simultaneously achieve high accuracy and high compu…
"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…
A high-accuracy multi-model mixing retrosynthetic method
Shang Xiang, Lin Yao, Zhen Wang +4
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, ch…
A CCSD(T)-based permutationally invariant polynomial 4-body potential for water
Apurba Nandi, Chen Qu, Paul L. Houston +2
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/h…