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PPT - DFT – Practice Surface Science [based on Chapter 4, Sholl & Steckel] PowerPoint ...
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(a) Unit cell employed in the DFT calculations with O atoms in red, Zn... | Download Scientific ...
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Figure S7: Initial unit cell structure for DFT calculations: (a)Cell... | Downloa…
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A DFT study of the structures, …
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(a) Portion of DFT-optimized surface unit cell for [V]O-N2 model.... | Download Scientific Diagram
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A DFT study of the adsorption energy and e…
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Model unit cell used for DFT calculations with MoO 2 010 plane …
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DFT calculations of the Na + ion storag…
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Model based on experimental results and DFT simulation of th…
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DFT‐optimized unit cell of Na2MnSiO4 crystal structure …
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DFT relaxed KTaO3 surface structures. a) The mixed subsurface …
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DFT optimized structures of the five investigated mole…
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Staged Training of Machine-Learning Potentials from Sma…
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Figure S4. Top and side views of the …
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4: DFT optimized structure of (a) molecule (1) adsorbed on 2L-alumina.... | Download Scientific ...
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