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physics.chem-ph2024
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons:A Message Passing Neural Network Approach
Maliheh Shaban Tameh, Veaceslav Coropceanu, Thomas A. R. Purcell +1
Accurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure-properties relationships of molecular species, which has led t…
physics.chem-ph2021★ 22 cited
Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations
Miles Martinati, Wim Wenseleers, Lei Shi +7
Carbyne, i.e. an infinitely long linear carbon chain (LCC), has been at the focus of a lot of research for quite a while, yet its optical, electronic, and vibrational properties ha…