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physics.chem-ph2021★ 39 cited
Ab initio random structure searching for battery cathode materials
Ziheng Lu, Bonan Zhu, Benjamin W. B. Shires +2
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing com…
physics.chem-ph2020★ 17 cited
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…