DFT BF3 Surface Adsorption - 搜索图片

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a DFT calculated binding configuration and adsorption energi…
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Figure S6. DFT-calculated adsorption configurations for the products of... | Downl…
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DFT-optimized structures for the (010) and (101) b-As surfaces showing...
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DFT calculations. Adsorption energy of a) carbon and b) Sn, and... | Do…

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DFT calculations a, Calculated adsorption energies of intermedi…
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Density functional theory (DFT) study on the molecule adsorption …
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DFT calculations a, Adsorption configurations and adsorption energies... | Download Scientifi…
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| DFT characterization of H adsorption structures. Adsorption..…

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DFT minimum adsorption energies of water among the configuration set..…
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DFT calculations in the three systems: g-Al 2 O 3 surface…
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DFT data for analyzing the adsorption and electrocatalytic effects. a)... | Dow…
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DFT Mechanistic Investigation into BF3-Catalyzed Alcohol Oxidation by a Hypervalent …

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Adsorption geometries calculated with DFT: (a-c) different geometries... | Download Scientifi…
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(a) DFT calculations reveal the influence of d…
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Fig.S9 DFT calculations of the adsorption configurations and adsorption... | Download …
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Figure S7. DFT-optimized structures for adsorption (top) and... | Downlo…

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DFT calculations of NH 3 adsorbed on FG: (A) most stab…
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First‐principle DFT analysis of the effect of surface oxidation on a... | …
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a) DFT‐calculated adsorption energies of *NO3 and *N on... | Download Scientific Diagram
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DFT calculation results and reaction mechanism a Ads…

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(a) DFT optimized structures of 3a-c, (b) MEP of 3a-c, (…
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First-principles DFT calculations of surface diffusion. Adsorption... | Download Scientific Di…
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Computation | Free Full-Text | Application of DFT and TD-DFT on Langmuir Adsorption of Nitroge…
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a DFT optimized configurations of Mn-(O-C …

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DFT theoretical calculation, and stu…
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DFT-calculated optimized structur…
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DFT calculation analysis a Proposed mechanis…
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Scheme 1 (a) Thermal vs. BF3-promoted pathways: summary of DFT... | Download S…
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Figure S3: DFT-optimized structures for the other modes of O2... | Download S…

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DFT studies and their consecutive models D…
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DFT calculations of the adsorption and reaction mech…
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Figure 1 from Combined DRIFTS and DFT Study of CO Adsorption and Segregation …
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DFT-D3 and TD-DFT studies on the sensor performance of the fu…
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Molecules | Free Full-Text | DF…

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Comparison between model-predicted and DFT calculat…

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