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Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs) (2017)
Journal Article
Izzaouihda, S., Abou El Makarim, H., Benoit, D. M., & Komiha, N. (2017). Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs). Journal of physical chemistry. C, 121(37), 20259-20265. https://doi.org/10.1021/acs.jpcc.7b04977

Density functional theory with Grimme's empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have calcu... Read More about Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs).

Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices (2017)
Journal Article
Makina, Y., Mahjoubi, K., Benoit, D. M., Jaidane, N.-E., Al-Mogren, M. M., & Hochlaf, M. (2017). Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices. The journal of physical chemistry. A, 121(21), 4093-4102. https://doi.org/10.1021/acs.jpca.7b00093

© 2017 American Chemical Society. Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) calculations are performed to study N 2 -Ar n (n ≤ 3) complexes and N 2 trapped in Ar matrix (i.e., N 2 @... Read More about Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices.

Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules (2016)
Journal Article
Roggatz, C. C., Lorch, M., Hardege, J. D., & Benoit, D. M. (2016). Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules. Global change biology, 22(12), 3914-3926. https://doi.org/10.1111/gcb.13354

Ocean acidification is a global challenge that faces marine organisms in the near future with a predicted rapid drop in pH of up to 0.4 units by the end of this century. Effects of the change in ocean carbon chemistry and pH on the development, growt... Read More about Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules.