4 papers
VPT2 Calculations of Vibrational Energies of CH3COOC6H4COOH Done in Seconds on a Laptop Using a Machine Learned Potential
Saikiran Kotaru, Chen Qu, Apurba Nandi +2
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becom…
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…
"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…