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pnas.org
Tuning the surface reactivit…
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researchgate.net
Figure S6. DFT-calculated adsorption configurations fo…
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researchgate.net
DFT analysis for adsorption par…
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researchgate.net
Fig.S9 DFT calculations of the adsorption configurations and adsorption... | Download S…
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researchgate.net
DFT results for the most favorable molecular adsorption configuration... …
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DFT calculations a, Adsorption configurations and adsorption energies... | Download Scien…
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DFT calculation results and reaction mechanism a Ad…
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researchgate.net
Summary of DFT results using a Cu (100) surface (a) adsorption of OH -,... | Download Scientific ...
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researchgate.net
DFT simulations on adsorption configuration and binding en…
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DFT data for analyzing the adsorption and electrocatalytic effects. a)... | Download Scientifi…
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First‐principle DFT analysis of the effect of surface oxidation on a... | Downloa…
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DFT adsorption structures. Top views of BN (A) and gra…
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DFT calculation for enhanced MOR performance. a,b) Free energy ch…
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(a) DFT-calculated adsorption energies of H and OH at different s…
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DFT calculation for adsorption of SO 4 ?? radi…
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researchgate.net
DFT calculation for adsorption energy of oxalate group on a) Pb and b)... | Dow…
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Figure S3: DFT-optimized structures for the other modes of O2... | Download Scientific Diagram
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The DFT calculations on adsorption energies a, b Optimized geometric.…
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researchgate.net
Chemisorption on pure transition metal surfaces. a DFT calculated... | Download Scientific Diagram
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researchgate.net
(A): The DFT geometry minimization of butein X-ray crystal structure... | Downl…
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(a) DFT calculation of adsorption energies of t…
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a DFT optimized configurations of Mn-(O-C …
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DFT analysis of the temperature‐dependent oxida…
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DFT-calculated molecular adsorption mechanism of the OER process on (a)... | Download Scientific ...
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semanticscholar.org
Figure 3 from A DFT study of molecular adsorption on titania-supported AuRh nan…
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DFT structures of the most stable adsorption configu…
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a) DFT calculations of adsorption energy of differe…
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mdpi.com
Computation | Free Full-Text | Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen ...
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(a, b) DFT calculated structures of thermodynamic…
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Molecules | Free Full-Text | DF…
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DFTB simulations of the adsorption of BIZ epoxy molecule over Fe(110)... | Download …
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Royal Society of Chemistry
A DFT study of the adsorption …
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frontiersin.org
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mdpi.com
Materials | Free Full-Text | DFT Study of N2O Adsorption ont…
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