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Showing 2022 · physics.chem-phShow all
2 papers · 2 filters
physics.chem-ph2022★ 5 cited
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion
Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould +2
The non-additive kinetic potential is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DF…
physics.chem-ph2022★ 28 cited
Laser-Induced Graphitisation of Diamond Under 30 fs Laser Pulse Irradiation
Bakhtiar Ali, Han Xu, Dashavir Chetty +3
The degree of laser-induced graphitisation from a sp3-bonded to a sp2-bonded carbon fraction in a single crystal chemical vapour deposited (CVD) diamond under a varying fluence of…