3 papers
physics.chem-ph2026
Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate
Chen Qu, Paul L. Houston, Qi Yu +5
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine…
physics.chem-ph2025
"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…
physics.chem-ph2025
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…