Outputs (1634)

Mechanically interlocked molecular handcuffs (2022)
Journal Article
Pearce, N., Tarnowska, M., Andersen, N. J., Wahrhaftig-Lewis, A., Pilgrim, B. S., & Champness, N. R. (2022). Mechanically interlocked molecular handcuffs. Chemical Science, 13(14), 3915-3941. https://doi.org/10.1039/d2sc00568a

The field of mechanically interlocked molecules that employ a handcuff component are reviewed. The variety of rotaxane and catenane structures that use the handcuff motif to interlock different components are discussed and a new nomenclature, distill... Read More about Mechanically interlocked molecular handcuffs.

Ni composite electrodes for hydrogen generation: Activation of Nb-based semiconductors (2022)
Journal Article
Franceschini, E. A., Benavente Llorente, V., & Lanterna, A. E. (2022). Ni composite electrodes for hydrogen generation: Activation of Nb-based semiconductors. International Journal of Hydrogen Energy, 47(36), 15992-16004. https://doi.org/10.1016/j.ijhydene.2022.03.085

The hydrogen evolution reaction depends on the accumulation of electrons on the catalytic center to enable the two-electron processes involved in water reduction. This work reports on the modification of inexpensive nickel (Ni) composite electrodes w... Read More about Ni composite electrodes for hydrogen generation: Activation of Nb-based semiconductors.

A Mixed‐Addenda Mo/W Organofunctionalised Hybrid Polyoxometalate (2022)
Journal Article
Amin, S. S., Cameron, J. M., Winslow, M., Davies, E. S., Argent, S. P., Robinson, D., & Newton, G. N. (2022). A Mixed‐Addenda Mo/W Organofunctionalised Hybrid Polyoxometalate. European Journal of Inorganic Chemistry, 2022(10), Article e202200019. https://doi.org/10.1002/ejic.202200019

Substitution of metal addenda was explored as a method to modulate the electronic structure of organofunctionalised hybrid polyoxometalate clusters. Here we study the effects of Mo substitution into a W-based cluster. Through a range of spectroscopic... Read More about A Mixed‐Addenda Mo/W Organofunctionalised Hybrid Polyoxometalate.

Sustainable terpene triblock copolymers with tuneable properties for pressure sensitive adhesive applications (2022)
Journal Article
Elsmore, M., Atkinson, R., Irvine, D., Howdle, S., & De Focatiis, D. (2022). Sustainable terpene triblock copolymers with tuneable properties for pressure sensitive adhesive applications. Polymer Testing, 109, Article 107530. https://doi.org/10.1016/j.polymertesting.2022.107530

A series of triblock copolymers in a hard-soft-hard block configuration with varying hard block α-pinene methacrylate content and molecular weight and butyl acrylate soft segment have been synthesised and investigated for viability in pressure sensit... Read More about Sustainable terpene triblock copolymers with tuneable properties for pressure sensitive adhesive applications.

Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4 (2022)
Journal Article
Guest, E. E., Cervantes, L. F., Pickett, S. D., Brooks, C. L., & Hirst, J. D. (2022). Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4. Journal of Chemical Information and Modeling, 62(6), 1458-1470. https://doi.org/10.1021/acs.jcim.1c01229

Accurate and rapid predictions of the binding affinity of a compound to a target are one of the ultimate goals of computer aided drug design. Alchemical approaches to free energy estimations follow the path from an initial state of the system to the... Read More about Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.

Redox-active hierarchical assemblies of hybrid polyoxometalate nanostructures at carbon surfaces (2022)
Journal Article
Amin, S. S., Cameron, J. M., Cousins, R. B., Wrigley, J., Liirò-Peluso, L., Sans, V., Walsh, D. A., & Newton, G. N. (2022). Redox-active hierarchical assemblies of hybrid polyoxometalate nanostructures at carbon surfaces. Inorganic Chemistry Frontiers, 9(8), 1777-1784. https://doi.org/10.1039/d2qi00174h

The self-assembly of hierarchical nanostructures on surfaces is a promising strategy for the development of a wide range of new technologies, such as energy-storage devices and sensors. In this work we show that amphiphilic, organofunctionalized hybr... Read More about Redox-active hierarchical assemblies of hybrid polyoxometalate nanostructures at carbon surfaces.

Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients (2022)
Journal Article
Davies, A. R., Cranney, A., Viehland, L. A., & Wright, T. G. (2022). Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients. Physical Chemistry Chemical Physics, 24(11), 7144-7163. https://doi.org/10.1039/d1cp05710c

Accurate interatomic potentials were calculated for the interaction of a singly-charged silicon cation, Si+, with a single rare gas atom, RG (RG = Kr–Rn), as well as a singly-charged germanium cation, Ge+, with a single rare gas atom, RG (RG = He–Rn)... Read More about Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients.

Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles (2022)
Journal Article
Inzani, K., Pokhrel, N., Leclerc, N., Clemens, Z., Ramkumar, S. P., Griffin, S. M., & Nowadnick, E. A. (2022). Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles. Physical Review B, 105(5), https://doi.org/10.1103/physrevb.105.054434

Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically doped Aurivillius-phase oxides present one route to achieve this, with magnetic ions substituted into the ferroelectric structure... Read More about Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles.

Diffuse Reflection Infrared Fourier Transform Spectroscopy and Partial Least Squares Regression Analysis for Temperature Prediction of Irreversible Thermochromic Paints (2022)
Journal Article
Kitagawa, A., Welsh, C., Mackilligin, H., & Licence, P. (2022). Diffuse Reflection Infrared Fourier Transform Spectroscopy and Partial Least Squares Regression Analysis for Temperature Prediction of Irreversible Thermochromic Paints. Applied Spectroscopy, 76(5), 531-540. https://doi.org/10.1177/00037028211065759

Temperature measurement of internal components of a jet engine is a crucial control parameter to ensure its component life and efficiency. Particularly for thermal analysis of internal components of jet engines, irreversible thermochromic paints (TPs... Read More about Diffuse Reflection Infrared Fourier Transform Spectroscopy and Partial Least Squares Regression Analysis for Temperature Prediction of Irreversible Thermochromic Paints.

Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone (2022)
Journal Article
Pohl, M. N., Malerz, S., Trinter, F., Lee, C., Kolbeck, C., Wilkinson, I., Thürmer, S., Neumark, D. M., Nahon, L., Powis, I., Meijer, G., Winter, B., & Hergenhahn, U. (2022). Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone. Physical Chemistry Chemical Physics, 24(14), 8081-8092. https://doi.org/10.1039/d1cp05748k

We present an experimental X-ray photoelectron circular dichroism (PECD) study of liquid fenchone at the C 1s edge. A novel setup to enable PECD measurements on a liquid microjet [Malerz et al., Rev. Sci. Instrum., 2022, 93, 015101] was used. For the... Read More about Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone.