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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★ 6 cited
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…