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Vibronic interaction in trans-dichloroethene studied by vibration- and angle-resolved photoelectron spectroscopy using 19–90 eV photon energy (2021)
Journal Article
Duran, A. T., Powis, I., Holland, D. M. P., Nicolas, C., Bozek, J., Trofimov, A. B., …Skitnevskaya, A. D. (2021). Vibronic interaction in trans-dichloroethene studied by vibration- and angle-resolved photoelectron spectroscopy using 19–90 eV photon energy. Journal of Chemical Physics, 154(9), Article 094303. https://doi.org/10.1063/5.0040049

Valence photoelectron spectra and photoelectron angular distributions of trans-dichloroethene have been measured with vibrational resolution at photon energies between 19 eV and 90 eV. Calculations of photoelectron anisotropy parameters, β, and harmo... Read More about Vibronic interaction in trans-dichloroethene studied by vibration- and angle-resolved photoelectron spectroscopy using 19–90 eV photon energy.

Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material (2021)
Journal Article
Trenholme, W. J., Kolokolov, D. I., Bound, M., Argent, S. P., Gould, J. A., Li, J., …Schröder, M. (2021). Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material. Journal of the American Chemical Society, 143(9), 3348–3358. https://doi.org/10.1021/jacs.0c11202

The desolvated (3,24)-connected metal-organic framework (MOF) material, MFM-160a, [Cu3(L)(H2O)3] [H6L = 1,3,5-triazine-2,4,6-tris(aminophenyl-4-isophthalic acid)] exhibits excellent high pressure uptake of CO2 (110 wt% at 20 bar, 298 K) and highly se... Read More about Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material.

Understanding charge transport in wavy 2D covalent organic frameworks (2021)
Journal Article
Martínez-Abadía, M., Strutyński, K., Stoppiello, C. T., Lerma Berlanga, B., Martí-Gastaldo, C., Khlobystov, A. N., …Mateo-Alonso, A. (2021). Understanding charge transport in wavy 2D covalent organic frameworks. Nanoscale, 13(14), 6829-6833. https://doi.org/10.1039/d0nr08962a

Understanding charge transport in 2D covalent organic frameworks is crucial to increase their performance. Herein a new wavy 2D covalent organic framework has been designed, synthesized and studied to shine light on the structural factors that domina... Read More about Understanding charge transport in wavy 2D covalent organic frameworks.

The chemistry of phosphines in constrained, well-defined microenvironments (2021)
Journal Article
Orton, G. R. F., Pilgrim, B. S., & Champness, N. R. (2021). The chemistry of phosphines in constrained, well-defined microenvironments. Chemical Society Reviews, 50(7), 4411-4431. https://doi.org/10.1039/d0cs01556c

Developments in the confinement of phosphines within micro- or nano-environments are explored. Phosphines are ubiquitous across metal coordination chemistry and underpin some of the most famous homogeneous transition metal catalysts. Constraining pho... Read More about The chemistry of phosphines in constrained, well-defined microenvironments.

Kerogen nanoscale structure and CO2 adsorption in shale micropores (2021)
Journal Article
Gonciaruk, A., Hall, M. R., Fay, M. W., Parmenter, C. D. J., Vane, C. H., Khlobystov, A. N., & Ripepi, N. (2021). Kerogen nanoscale structure and CO2 adsorption in shale micropores. Scientific Reports, 11, Article 3920. https://doi.org/10.1038/s41598-021-83179-z

Gas storage and recovery processes in shales critically depend on nano-scale porosity and chemical composition, but information about the nanoscale pore geometry and connectivity of kerogen, insoluble organic shale matter, is largely unavailable. Usi... Read More about Kerogen nanoscale structure and CO2 adsorption in shale micropores.

Lipid traffic analysis reveals the impact of high paternal carbohydrate intake on offsprings’ lipid metabolism (2021)
Journal Article
Furse, S., Watkins, A., Hojat, N., Smith, J., Williams, H., Chiarugi, D., & Koulman, A. (2021). Lipid traffic analysis reveals the impact of high paternal carbohydrate intake on offsprings’ lipid metabolism. Communications Biology, 4, Article 163. https://doi.org/10.1038/s42003-021-01686-1

In this paper we present an investigation of parental-diet-driven metabolic programming in offspring using a novel computational network analysis tool. The impact of high paternal carbohydrate intake on offsprings’ phospholipid and triglyceride metab... Read More about Lipid traffic analysis reveals the impact of high paternal carbohydrate intake on offsprings’ lipid metabolism.

Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives (2021)
Journal Article
Humphreys, J., Pop, F., Hume, P. A., Murphy, A. S., Lewis, W., Davies, E. S., …Amabilino, D. B. (2021). Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives. CrystEngComm, 23(8), 1796-1814. https://doi.org/10.1039/d1ce00039j

The solid state supramolecular interactions of diketopyrrolopyrrole derivatives (DPPs) and their correlation with thin film optical properties are of particular interest because of the applications of these materials in organic electronics. In this s... Read More about Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives.

Flow biocatalysis 101: design, development and applications (2021)
Journal Article
Benítez-Mateos, A. I., Contente, M. L., Roura Padrosa, D., & Paradisi, F. (2021). Flow biocatalysis 101: design, development and applications. Reaction Chemistry and Engineering, 6(4), 599-611. https://doi.org/10.1039/D0RE00483A

The integration of enzyme-catalyzed reactions in flow systems has been boosted during the last few years. Nowadays, biocatalysis is officially recognized as a tool to increase reaction specificity and sustainability, however applications are sometime... Read More about Flow biocatalysis 101: design, development and applications.

Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application (2021)
Journal Article
Degueldre, C., Dawson, R., Cooley, I., & Besley, E. (2021). Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application. Medicine in Novel Technology and Devices, 10, Article 100057. https://doi.org/10.1016/j.medntd.2021.100057

The present study explores the potential of fission gas (Kr and Xe short life radioisotopes) released from a molten salt reactor, the separation of these noble gases using specific absorbents under well fixed conditions and the utilisation of these r... Read More about Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application.

Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]} (2021)
Journal Article
Lee, J. Y., Ling, S., Argent, S., Senn, M., Cañadillas-Delgado, L., & Cliffe, M. (2021). Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}. Chemical Science, 12(10), 3516-3525. https://doi.org/10.1039/d0sc06619b

We report four new A-site vacancy ordered thiocyanate double double perovskites, A1–x{Ni[Bi(SCN)6](1–x)/3}, A = K+, NH4+, CH3(NH3)+ (MeNH3+) and C(NH2)3+ (Gua+), including the first examples of thiocyanate perovskites containing organic A-site cation... Read More about Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}.

A Cooperative Photoactive Class-I Hybrid Polyoxometalate With Benzothiadiazole–Imidazolium Cations (2021)
Journal Article
Kibler, A. J., Souza, V. S., Fernandes, J. A., Lewis, W., Argent, S. P., Dupont, J., & Newton, G. N. (2021). A Cooperative Photoactive Class-I Hybrid Polyoxometalate With Benzothiadiazole–Imidazolium Cations. Frontiers in Chemistry, 8, Article 612535. https://doi.org/10.3389/fchem.2020.612535

An organic–inorganic hybrid species based on the Wells–Dawson polyoxotungstate [P2W18O62]6− and novel fluorescent benzothiadiazole–imidazolium cations, [BTD-4,7-ImH]2+, has been synthesized. X-ray crystallographic analysis shows that the inorganic an... Read More about A Cooperative Photoactive Class-I Hybrid Polyoxometalate With Benzothiadiazole–Imidazolium Cations.

The HelQ human DNA repair helicase utilizes a PWI-like domain for DNA loading through interaction with RPA, triggering DNA unwinding by the HelQ helicase core (2021)
Journal Article
Jenkins, T., Northall, S. J., Ptchelkine, D., Lever, R., Cubbon, A., Betts, H., …Bolt, E. L. (2021). The HelQ human DNA repair helicase utilizes a PWI-like domain for DNA loading through interaction with RPA, triggering DNA unwinding by the HelQ helicase core. NAR Cancer, 3(1), Article zcaa043. https://doi.org/10.1093/narcan/zcaa043

Genome instability is a characteristic enabling factor for carcinogenesis. HelQ helicase is a component of human DNA maintenance systems that prevent or reverse genome instability arising during DNA replication. Here, we provide details of the molecu... Read More about The HelQ human DNA repair helicase utilizes a PWI-like domain for DNA loading through interaction with RPA, triggering DNA unwinding by the HelQ helicase core.

Vibrations of pyrrole, N-substituted pyrroles, and their cations (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Vibrations of pyrrole, N-substituted pyrroles, and their cations. Journal of Molecular Spectroscopy, 376, Article 111410. https://doi.org/10.1016/j.jms.2020.111410

The vibrations of pyrrole, N-deuteropyrrole, N-fluoropyrrole, N-aminopyrrole and N-methylpyrrole are studied. The evolution of the vibrational wavenumbers of pyrrole is examined, as the mass of the nitrogen-bonded hydrogen atom is artificially increa... Read More about Vibrations of pyrrole, N-substituted pyrroles, and their cations.

Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides (2021)
Journal Article
Segatta, F., Rogers, D. M., Dyer, N. T., Guest, E. E., Li, Z., Do, H., …Hirst, J. D. (2021). Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides. Molecules, 26(2), Article 396. https://doi.org/10.3390/MOLECULES26020396

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ul... Read More about Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides.

Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles (2020)
Journal Article
Jain, A., Trindade, G. F., Hicks, J. M., Potts, J. C., Rahman, R., J. M. Hague, R., …Rawson, F. J. (2021). Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles. Journal of Colloid and Interface Science, 587, 150-161. https://doi.org/10.1016/j.jcis.2020.12.025

Protein orientation in nanoparticle-protein conjugates plays a crucial role in binding to cell receptors and ultimately, defines their targeting efficiency. Therefore, understanding fundamental aspects of the role of protein orientation upon adsorpti... Read More about Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles.

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method (2020)
Journal Article
Ryley, M. S., Withnall, M., Irons, T. J. P., Helgaker, T., & Teale, A. M. (2021). Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. Journal of Physical Chemistry A, 125(1), 459-475. https://doi.org/10.1021/acs.jpca.0c09502

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide benchmark all-... Read More about Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.

Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry (2020)
Journal Article
Jordan, A., Stoy, P., & Sneddon, H. F. (2021). Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry. Chemical Reviews, 121(3), 1582-1622. https://doi.org/10.1021/acs.chemrev.0c00709

Chlorinated solvents were once, and in many places are still, ubiquitous in chemistry laboratories. This review explores the properties that led to such widespread use, why there is now an increasing drive to minimize usage, and what alternatives are... Read More about Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry.