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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, 128(30), 7350-7361. 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.

Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings (2024)
Journal Article
Pin-Nó, M., L. Jacob, P., Taresco, V., Kastelijn, M., Nabuurs, T., Surti, C., Bilney, J., Daly, J., J. Keddie, D., M. Howdle, S., & A. Stockman, R. (2024). Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings. RSC Sustainability, 2(9), 2515-2523. https://doi.org/10.1039/D4SU00210E

n improved synthesis of the pinene-derived monomers (3-pinanyl acrylate 1 and 3-pinanyl methacrylate 2), replacing hazardous and/or expensive reagents from established methods with cheaper, more innocuous and sustainable reagents, is reported; the mo... Read More about Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings.

Strategies for producing high value small molecules in microalgae (2024)
Journal Article
O'Neill, E., & Cagney, M. (2024). Strategies for producing high value small molecules in microalgae. Plant Physiology and Biochemistry, 214, Article 108942. https://doi.org/10.1016/j.plaphy.2024.108942

Eukaryotic microalgae are a diverse group of organisms that can be used for the sustainable production of a wide range of high value compounds, including lipids, flavours and colourants, bioplastics and cosmetics. Optimising total biomass production... Read More about Strategies for producing high value small molecules in microalgae.

Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation (2024)
Journal Article
Hobson, A. L., Hussain, H., Mousley, P. J., Duncan, D. A., Braim, M., Costantini, G., Nicklin, C., & Woodruff, D. P. (2024). Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation. ACS Omega, 9(29), 32193-32200. https://doi.org/10.1021/acsomega.4c04860

A structure determination of the commensurate phase formed by 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane (F4TCNQ) absorbed on Ag(111) is reported. Initial characterization was performed using low-energy electron diffraction and synchrotron... Read More about Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation.

Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution (2024)
Journal Article
Kronawitter, S. M., Park, S., Hallweger, S. A., Myatt, E., Pitcairn, J., Cliffe, M. J., Daisenberger, D., Drees, M., & Kieslich, G. (2024). Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution. Materials Advances, 5(16), 6440-6445. https://doi.org/10.1039/d4ma00587b

Molecular perovskites are important materials in the area of barocalorics, improper ferroelectrics and ferroelastics, where the search for principles that link composition, structure and mechanical properties is a key challenge. Herein, we report the... Read More about Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution.

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., 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

As 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 obstacle to its... 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.