Outputs (1491)

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins (2024)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2024). An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. Journal of Physical Chemistry B, https://doi.org/10.1021/acs.jpcb.4c02582

We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to ob... Read More about An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins.

Inorganic Metal Thiocyanates (2024)
Journal Article
Cliffe, M. J. (2024). Inorganic Metal Thiocyanates. Inorganic Chemistry, 63(29), 13137-13156. https://doi.org/10.1021/acs.inorgchem.4c00920

Metal thiocyanates were some of the first pseudohalide compounds to be discovered and adopt a diverse range of structures. This review describes the structures, properties, and syntheses of the known binary and ternary metal thiocyanates. It provides... Read More about Inorganic Metal Thiocyanates.

Controlling Noncollinear Ferromagnetism in van der Waals Metal–Organic Magnets (2024)
Journal Article
Pitcairn, J., Ongkiko, M. A., Iliceto, A., Speakman, P. J., Calder, S., Cochran, M. J., Paddison, J. A. M., Liu, C., Argent, S. P., Morris, A. J., & Cliffe, M. J. (2024). Controlling Noncollinear Ferromagnetism in van der Waals Metal–Organic Magnets. Journal of the American Chemical Society, 146(28), 19146–19159. https://doi.org/10.1021/jacs.4c04102

Van der Waals (vdW) magnets both allow exploration of fundamental 2D physics and offer a route toward exploiting magnetism in next generation information technology, but vdW magnets with complex, noncollinear spin textures are currently rare. We repo... Read More about Controlling Noncollinear Ferromagnetism in van der Waals Metal–Organic Magnets.

Modeling interactions between rubidium atom and magnetometer cell wall molecules (2024)
Journal Article
David, G., Wibowo-Teale, A. M., & Rogers, D. M. (2024). Modeling interactions between rubidium atom and magnetometer cell wall molecules. Journal of Chemical Physics, 161(1), Article 014301. https://doi.org/10.1063/5.0201903

Magnetometer cell wall coat molecules play an important role in preserving the lifetime of pumped alkali metal atoms for use in magnetometers that are capable of measuring very small magnetic fields. The goal of this study is to help rationalize the... Read More about Modeling interactions between rubidium atom and magnetometer cell wall molecules.

Phase Transformation Driven by Oxygen Vacancy Redistribution as the Mechanism of Ferroelectric Hf0.5Zr0.5O2 Fatigue (2024)
Journal Article
Zhang, Z., Craig, I., Zhou, T., Holt, M., Flores, R., Sheridan, E., Inzani, K., Huang, X., Nag, J., Prasad, B., Griffin, S. M., & Ramesh, R. (2024). Phase Transformation Driven by Oxygen Vacancy Redistribution as the Mechanism of Ferroelectric Hf0.5Zr0.5O2 Fatigue. Advanced Electronic Materials, Article 2300877. https://doi.org/10.1002/aelm.202300877

AbstractAs a promising candidate for nonvolatile memory devices, the hafnia‐based ferroelectric system has recently been a hot research topic. Although significant progress has been made over the past decade, the endurance problem is still an obstacl... Read More about Phase Transformation Driven by Oxygen Vacancy Redistribution as the Mechanism of Ferroelectric Hf0.5Zr0.5O2 Fatigue.

Benzene-1,2,4,5-tetrol (2024)
Journal Article
Weare, B. L., Hoggett, S., Cull, W. J., Argent, S. P., Khlobystov, A. N., & Brown, P. D. (2024). Benzene-1,2,4,5-tetrol. IUCrData, 9(6), Article x240612. https://doi.org/10.1107/S2414314624006126

The crystal structure of the title compound was determined at 120 K. It crystallizes in the triclinic space group P\overline{1} with four independent molecules in the asymmetric unit. In the crystal, each symmetry-unique molecule forms π–π stacks on... Read More about Benzene-1,2,4,5-tetrol.

Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction (2024)
Journal Article
Burwell, T., Thangamuthu, M., Aliev, G. N., Ghaderzadeh, S., Kohlrausch, E. C., Chen, Y., Theis, W., Norman, L. T., Alves Fernandes, J., Besley, E., Licence, P., & Khlobystov, A. N. (2024). Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction. Communications Chemistry, 7(1), Article 140. https://doi.org/10.1038/s42004-024-01218-y

A key strategy for minimizing our reliance on precious metals is to increase the fraction of surface atoms and improve the metal-support interface. In this work, we employ a solvent/ligand/counterion-free method to deposit copper in the atomic form d... Read More about Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction.

Total synthesis, biological evaluation and biosynthetic re-evaluation of Illicium-derived neolignans (2024)
Journal Article
Arnold, R. E., Saska, J., Mesquita-Ribeiro, R., Dajas-Bailador, F., Taylor, L., Lewis, W., …Denton, R. M. (2024). Total synthesis, biological evaluation and biosynthetic re-evaluation of Illicium-derived neolignans. Chemical Science, https://doi.org/10.1039/d4sc03232b

We report the first total syntheses of simonsol F (3), simonsinol (5), fargenin (4), and macranthol (6) in addition to syntheses of simonsol C (2), simonsol G (1), and honokiol (14). The syntheses are based upon a phosphonium ylide-mediated cascade r... Read More about Total synthesis, biological evaluation and biosynthetic re-evaluation of Illicium-derived neolignans.

Artificial intelligence for small molecule anticancer drug discovery (2024)
Journal Article
Duo, L., Liu, Y., Ren, J., Tang, B., & Hirst, J. D. (2024). Artificial intelligence for small molecule anticancer drug discovery. Expert Opinion on Drug Discovery, https://doi.org/10.1080/17460441.2024.2367014

Introduction: The transition from conventional cytotoxic chemotherapy to targeted cancer therapy with small-molecule anticancer drugs has enhanced treatment outcomes. This approach, which now dominates cancer treatment, has several advantages. Despit... Read More about Artificial intelligence for small molecule anticancer drug discovery.

Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole (2024)
Journal Article
Powis, I., Shaw, D. A., Townsend, D., & Holland, D. M. P. (2024). Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole. Molecular Physics, https://doi.org/10.1080/00268976.2024.2353878

The valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole have been studied by employing synchrotron radiation to measure the absolute photoabsorption cross-section of each molecule, from threshold up to an energy of... Read More about Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole.