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(a) Portion of DFT-optimized surface unit cell for [V]O-N2 model.... | Download Scientific Diagram
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Density functional theory (DFT) study on the molecule adsorptio…
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FIG. S1. Volume benchmark of a range of …
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DFT-calculated unit cell volume as a function of pressure for the... | Dow…
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Figure S7: Initial unit cell structure for DFT calculation…
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a) Coverage‐dependent DFT calculations for the single‐molecule and... | Download Scientific Diag…
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Schematic representation of the unit cell used in DFT calculations. | Download Scientific Diagram
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Schematic representation of the u…
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Unit cell used for the periodic DFT calc…
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DFT reproducing the peculiar surface states. a) Shows the surface... | Download Scientifi…
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DFT calculation results. (a) The unit cell of MoO 2 is plotted in the... | Download Scien…
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DFT calculation of S preserving surface Spect…
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Figure S12. DFT modeling of the surface clustering of O vacancies. (a)... | Download Sci…
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DFT surface area distribution of carbon materials. | Download Scientific Diagr…
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(a) A model of DFT calculations where a water molecule passes through... | Dow…
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The DFT optimized molecular structure of …
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Fig. S3 Side view of model cell structure for DFT calculations of a) OA... | Download Scientific ...
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DFT optimized structure for complex 3, together …
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Snapshots extracted from the DFT-MD simulations representing the... | Download Scientific Diagram
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Figure 1 from DFT and TD-DFT Calculations of Orbital Energie…
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DFT calculation results of the surface charge density distributions and... | Download Scientific ...
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Figure 1 from A DFT based method for calculating the surface energies of asymmetric MoP facets ...
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Figure 1 from A DFT based method for calculating the surfa…
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The unit cells used for the plane wave-based periodic DFT calcul…
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