Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations

Dillon, Daisy J.; Tozer, David J.

doi:10.1021/acs.jctc.1c00840

All Outputs (125)

Process-oriented approach towards catalyst design and optimisation (2022)
Journal Article
Abbasi, M. R., Galvanin, F., Blacker, A. J., Sorensen, E., Shi, Y., Dyer, P. W., & Gavriilidis, A. (2022). Process-oriented approach towards catalyst design and optimisation. Catalysis Communications, 163, Article 106392. https://doi.org/10.1016/j.catcom.2021.106392

Translation of catalysts developed in academia to industrial end-users remains a challenge due to a lack of knowledge about the impact of catalyst attributes on the whole process and vice versa. A systematic methodology is proposed that assesses thes... Read More about Process-oriented approach towards catalyst design and optimisation.

Cultural Heritage 360 A Report for the AHRC Programme: Where Next? Scoping Future Arts and Humanities Led Research (2022)
Report
Taylor, S., Gasper, G., Uchacz, T., Smithson, H. E., McLeish, T. C., Kollandsrud, K., …Evans, I. (2022). Cultural Heritage 360 A Report for the AHRC Programme: Where Next? Scoping Future Arts and Humanities Led Research. [No known commissioning body]

Aminoacyl chain translocation catalysed by a type II thioesterase domain in an unusual non-ribosomal peptide synthetase (2022)
Journal Article
Wang, S., Brittain, W. D., Zhang, Q., Lu, Z., Tong, M. H., Wu, K., …Deng, H. (2022). Aminoacyl chain translocation catalysed by a type II thioesterase domain in an unusual non-ribosomal peptide synthetase. Nature Communications, 13(1), https://doi.org/10.1038/s41467-021-27512-0

Non-Ribosomal Peptide Synthetases (NRPSs) assemble a diverse range of natural products with important applications in both medicine and agriculture. They consist of several multienzyme subunits that must interact with each other in a highly controlle... Read More about Aminoacyl chain translocation catalysed by a type II thioesterase domain in an unusual non-ribosomal peptide synthetase.

Effect of concentrated NaCl on catalytic wet oxidation (CWO) of short chain carboxylic acids (2022)
Journal Article
Ou, X., Daly, H., Chansai, S., Beaumont, S., Fan, X., & Hardacre, C. (2022). Effect of concentrated NaCl on catalytic wet oxidation (CWO) of short chain carboxylic acids. Catalysis Communications, 162, https://doi.org/10.1016/j.catcom.2021.106395

The effect of concentrated NaCl (200 g L−1) on CWO of oxalic acid and acetic acid over MnCeOx was investigated at 110 °C and 0.5 MPa O2 to explore the potential of using CWO for shale gas wastewater treatment. The presence of concentrated NaCl hinder... Read More about Effect of concentrated NaCl on catalytic wet oxidation (CWO) of short chain carboxylic acids.

Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations (2022)
Journal Article
Dillon, D. J., & Tozer, D. J. (2022). Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations. Journal of Chemical Theory and Computation, 18(2), 703-709. https://doi.org/10.1021/acs.jctc.1c00840

In direct energy Kohn–Sham (DEKS) theory, the density functional theory electronic energy equals the sum of occupied orbital energies, obtained from Kohn–Sham-like orbital equations involving a shifted Hartree exchange–correlation potential, which mu... Read More about Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations.