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physics.chem-ph2020
Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons
Dimitrios Kilymis, Albert P. Bartók, Chris J. Pickard +2
Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity o…
physics.chem-ph2020
On the Completeness of Atomic Structure Representations
Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók +3
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification an…