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Density functional theory (DFT) study on the molecul…
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a–e) Results from DFT calculations s…
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materialssquare.com
Chemistry-DFT - Materials Square
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Summary of DFT results. (A) DFT-optimized structure for a (9, 0)... | Download Scientific …
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DFT based optimized unit c…
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DFT optimized structures showing spatial positions of highest occupied…
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Snapshots extracted from the DFT-MD simulations representing the... | Download Scientific Diagram
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a) Coverage‐dependent DFT calculations for the single‐molecule and... | Download Scientific Diag…
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Figure 1 from A DFT based method for calcul…
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Chemistry-DFT - Materials Square
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Density functional theory (DFT) calculations of the interactions... | Download Scientific Diagram
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DFT-optimized structures of 2 1, 2 1-Sc, and 3 2-Sc. | Do…
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DFT computed optimized structure of the receptor (a) PPT-1 with its (b)... | Downl…
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DFT computed energy surface for the metal-free [2 + 2 + 2]... | Download Scientific Diagram
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Top (a) and side (b) views of the DFT structure mo…
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Representations of DFT optimized structures of reduced and O 2boun…
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DFT-calculated spin density plot (isosurface value = ±0.001 a.u.) for... | Download Scientific ...
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DFT calculation results of the surface charge density distributions and... | Download Sci…
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Molecules | Free Full-Text | Can DFT Calculations Provide Useful Information for SERS Applications?
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DFT calculations and the corresponding experimental ch…
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The DFT optimized molecular structure of L used for TD-DFT calculations... | Download Scientific ...
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DFT optimized structures (M-1 to M-4). | Download Scientific Di…
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Results of DFT calculations. (a) Calculated molecular structures with.…
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DFT optimized structures and relative energies of the complexes (Color... | Download Scientific ...
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DFT-derived (a) surface energies (E surf ), (b) su…
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A typical way to model surfaces by DFT method…
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Surface models utilized in DFT calculations. (a) Cu(111) and the... | Download Scientific Diagram
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DFT calculated structures of 1 and i…
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The DFT optimized molecular structure o…
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DFT reproducing the peculiar surface states. a) Shows the surface... | Download Scientifi…
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Molecules | Free Full-Text | Can DFT Calculations …
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Optimized molecular structures at different DFT levels | Download …
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DFT-optimized molecular structures of Sc 4 C 3 @C …
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Different views of the DFT + D geometry-optimised molecular structure... | Downlo…
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DFT computed optimized structure: (a) L 1 , (b) L 1 ·AcO − , (c) L 1 ·F... | Download Sci…
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