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Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction

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1 Published in 2021 at "ChemistryOpen"

DOI: 10.1002/open.202000158

Abstract: Abstract Electrochemical ammonia synthesis is being actively studied as a low temperature, low pressure alternative to the Haber‐Bosch process. This work studied pure iridium as the catalyst for ammonia synthesis, following promising experimental results of… read more here.

Keywords: adsorption; b97; dispersion corrected; b3lyp ... See more keywords

Calculating and Characterizing the Charge Distributions in Solids.

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0 Published in 2020 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.0c00440

Abstract: Accurate estimation of the partial atomic charges on metal centers is useful for understanding electronic and catalytic properties of materials. But different methods of calculating these charges may give quite different results; this issue has… read more here.

Keywords: charges metal; charge; density; metal ... See more keywords

The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex

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1 Published in 2023 at "Molecules"

DOI: 10.3390/molecules28093709

Abstract: The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using… read more here.

Keywords: b3lyp; properties cadmium; ndi; ndi complex ... See more keywords