All Outputs (1430)

Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain (2022)
Journal Article
Hanson‐Heine, M. W. D., & Ashmore, A. P. (2022). Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain. International Journal of Quantum Chemistry, Article e27035. https://doi.org/10.1002/qua.27035

Simulations of molecules have recently been performed directly on a blockchain virtual computer at atomic resolution. This tutorial review covers the current applications of blockchain technology for molecular modeling in physics, chemistry, and biol... Read More about Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain.

Evaluative judgement – a practitioner's case in chemistry research projects (2022)
Journal Article
Bertram, A., & Tomas, C. (2023). Evaluative judgement – a practitioner's case in chemistry research projects. Chemistry Education Research and Practice, 24(1), 312-326. https://doi.org/10.1039/d2rp00213b

Engaging students actively in assessment, using a range of formative activities, consistently over sustained periods is a common recommendation in the assessment for learning literature. Despite this, practice still lags behind. Our case study aims t... Read More about Evaluative judgement – a practitioner's case in chemistry research projects.

Electronic circular dichroism of proteins computed using a diabatisation scheme (2022)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2023). Electronic circular dichroism of proteins computed using a diabatisation scheme. Molecular Physics, 121(7-8), Article e2133748. https://doi.org/10.1080/00268976.2022.2133748

Circular dichroism (CD) spectroscopy is a powerful technique employed to study the structure of biomolecules. More accurate calculation of CD from first principles will aid both computational and experimental studies of protein structure and dynamics... Read More about Electronic circular dichroism of proteins computed using a diabatisation scheme.

Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents (2022)
Journal Article
Mehmood, H., Akhtar, T., Haroon, M., Tahir, E., Ehsan, M., Woodward, S., & Musa, M. (2022). Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents. Chemistry and Biodiversity, 19(11), Article e202200824. https://doi.org/10.1002/cbdv.202200824

Thiazole has been a key scaffold in antidiabetic drugs. In quest of new and more effective drugs a simple, efficient, high yielding (67–79 %) and convenient synthesis of arylidenehydrazinyl-4-methoxyphenyl)thiazoles is accomplished over two steps. Th... Read More about Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents.

Electrochemical Sensor for Ascorbic Acid, Acetaminophen and Nitrite Based on Organoclay/Zr-MOF Film Modified Glassy Carbon Electrode (2022)
Journal Article
Ngwem, M. C. N., Kemmegne‐Mbouguen, J. C., Langmi, H. W., Musyoka, N. M., & Mokaya, R. (2022). Electrochemical Sensor for Ascorbic Acid, Acetaminophen and Nitrite Based on Organoclay/Zr-MOF Film Modified Glassy Carbon Electrode. ChemistrySelect, 7(40), Article e202202308. https://doi.org/10.1002/slct.202202308

A composite (Sa-HTDMA/UiO-66) consisting of organoclay (Sa-HTDMA) and a metal-organic framework (UiO-66) was prepared using organically modified natural Cameroonian clay and Zr-MOF. The organoclay was obtained by intercalating in its interlayer hexad... Read More about Electrochemical Sensor for Ascorbic Acid, Acetaminophen and Nitrite Based on Organoclay/Zr-MOF Film Modified Glassy Carbon Electrode.

Developing Porous Ortho- and Pyrophosphate-Containing Glass Microspheres; Structural and Cytocompatibility Characterisation (2022)
Journal Article
Milborne, B., Murrell, L., Cardillo-Zallo, I., Titman, J., Briggs, L., Scotchford, C., …Ahmed, I. (2022). Developing Porous Ortho- and Pyrophosphate-Containing Glass Microspheres; Structural and Cytocompatibility Characterisation. Bioengineering, 9(11), Article 611. https://doi.org/10.3390/bioengineering9110611

Phosphate-based glasses (PBGs) are promising materials for bone repair and regeneration as they can be formulated to be compositionally similar to the inorganic components of bone. Alterations to the PBG formulation can be used to tailor their degrad... Read More about Developing Porous Ortho- and Pyrophosphate-Containing Glass Microspheres; Structural and Cytocompatibility Characterisation.

Brute force determination of the optimum pore sizes for CO2 uptake in turbostratic carbons (2022)
Journal Article
Blankenship, L. S., Albeladi, N., Alkhaldi, T., Madkhali, A., & Mokaya, R. (2022). Brute force determination of the optimum pore sizes for CO2 uptake in turbostratic carbons. Energy Advances, 1(12), 1009-1020. https://doi.org/10.1039/d2ya00149g

Porosity, and in particular pore size is one of the most important considerations in the development of porous carbons for CO2 capture. Current methods for determining the optimum pore size for adsorption of gases either make very broad assumptions (... Read More about Brute force determination of the optimum pore sizes for CO2 uptake in turbostratic carbons.

Modular Synthesis of α,α-Diaryl α-Amino Esters via Bi(V)-Mediated Arylation/SN2-Displacement of Kukhtin–Ramirez Intermediates (2022)
Journal Article
Calcatelli, A., Denton, R. M., & Ball, L. T. (2022). Modular Synthesis of α,α-Diaryl α-Amino Esters via Bi(V)-Mediated Arylation/SN2-Displacement of Kukhtin–Ramirez Intermediates. Organic Letters, https://doi.org/10.1021/acs.orglett.2c03201

We report a concise and modular approach to α,α-diaryl α-amino esters from readily available α-keto esters. This mild, one-pot protocol proceeds via ketone umpolung, with in situ formation of a Kukhtin-Ramirez intermediate preceding sequential electr... Read More about Modular Synthesis of α,α-Diaryl α-Amino Esters via Bi(V)-Mediated Arylation/SN2-Displacement of Kukhtin–Ramirez Intermediates.

Machine learning for yield prediction for chemical reactions using in situ sensors (2022)
Journal Article
Davies, J. C., Pattison, D., & Hirst, J. D. (2023). Machine learning for yield prediction for chemical reactions using in situ sensors. Journal of Molecular Graphics and Modelling, 118, Article 108356. https://doi.org/10.1016/j.jmgm.2022.108356

Machine learning models were developed to predict product formation from time-series reaction data for ten Buchwald-Hartwig coupling reactions. The data was provided by DeepMatter and was collected in their DigitalGlassware cloud platform. The reacti... Read More about Machine learning for yield prediction for chemical reactions using in situ sensors.

Molecular Encapsulation from the Liquid Phase and Graphene Nanoribbon Growth in Carbon Nanotubes (2022)
Journal Article
Cadena, A., Botka, B., Pekker, Á., Tschannen, C. D., Lombardo, C., Novotny, L., …Kamarás, K. (2022). Molecular Encapsulation from the Liquid Phase and Graphene Nanoribbon Growth in Carbon Nanotubes. Journal of Physical Chemistry Letters, 13(41), 9752-9758. https://doi.org/10.1021/acs.jpclett.2c02046

Growing graphene nanoribbons from small organic molecules encapsulated in carbon nanotubes can result in products with uniform width and chirality. We propose a method based on encapsulation of 1,2,4-trichlorobenzene from the liquid phase and subsequ... Read More about Molecular Encapsulation from the Liquid Phase and Graphene Nanoribbon Growth in Carbon Nanotubes.

Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4 (2022)
Journal Article
Silva, A. F., Guest, E. E., Falcone, B. N., Pickett, S. D., Rogers, D. M., & Hirst, J. D. (2023). Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4. Molecular Physics, 121(9-10), Article e2124201. https://doi.org/10.1080/00268976.2022.2124201

Alchemical free energy perturbation (FEP) theory is widely used nowadays to calculate protein–ligand binding energies, often in support of drug discovery endeavours. We assess the accuracy and sensitivity of absolute FEP binding energies with respect... Read More about Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.

N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under “greener” reaction conditions (2022)
Journal Article
Lentz, J. C., Cavanagh, R., Moloney, C., Falcone Pin, B., Kortsen, K., Fowler, H. R., …Howdle, S. M. (2022). N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under “greener” reaction conditions. Polymer Chemistry, 13(42), 6032-6045. https://doi.org/10.1039/d2py00849a

N-Hydroxyethyl acrylamide was used as a functional initiator for the enzymatic ring-opening polymerisation of ϵ-caprolactone and δ-valerolactone. N-Hydroxyethyl acrylamide was found not to undergo self-reaction in the presence of Lipase B from Candid... Read More about N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under “greener” reaction conditions.

Relative Abundance of Lipid Metabolites in Spermatozoa across Three Compartments (2022)
Journal Article
Furse, S., Kusinski, L. C., Ray, A., Glenn-Sansum, C., Williams, H., Koulman, A., & Meek, C. L. (2022). Relative Abundance of Lipid Metabolites in Spermatozoa across Three Compartments. International Journal of Molecular Sciences, 23(19), Article 11655. https://doi.org/10.3390/ijms231911655

Male fertility, as manifest by the quantity and progressive motility of spermatozoa, is negatively impacted by obesity, dyslipidaemia and metabolic disease. However, the relative distribution of lipids in spermatozoa and the two compartments which su... Read More about Relative Abundance of Lipid Metabolites in Spermatozoa across Three Compartments.

Electrocatalytic hydrogen evolution over micro and mesoporous cobalt metal-organic frameworks (2022)
Journal Article
Iqbal, B., Laybourn, A., O'Shea, J. N., Argent, S. P., & Zaheer, M. (2022). Electrocatalytic hydrogen evolution over micro and mesoporous cobalt metal-organic frameworks. Molecular Catalysis, 531, Article 112711. https://doi.org/10.1016/j.mcat.2022.112711

The development of water electrolysis devices is crucial for the sustainable production of green hydrogen fuel. However, the slow kinetics and high overpotential are key shortfalls for hydrogen production during the half-cell hydrogen evolution react... Read More about Electrocatalytic hydrogen evolution over micro and mesoporous cobalt metal-organic frameworks.

Generalised predictability in the synthesis of biocarbons as clean energy materials: targeted high performance CO2 and CH4 storage (2022)
Journal Article
Alali, I., & Mokaya, R. (2022). Generalised predictability in the synthesis of biocarbons as clean energy materials: targeted high performance CO2 and CH4 storage. Energy and Environmental Science, 15(11), 4710-4724. https://doi.org/10.1039/d2ee02322a

This work shows how knowledge of any biomass and choice of carbonisation process can offer a generalised route to predictability in the preparation of activated biocarbons. We demonstrate that based on O/C ratio of carbonaceous matter, it is possible... Read More about Generalised predictability in the synthesis of biocarbons as clean energy materials: targeted high performance CO2 and CH4 storage.

Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study (2022)
Journal Article
Hanson-Heine, M. W. D. (2022). Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study. Journal of Physical Chemistry A, 126(40), 7273-7282. https://doi.org/10.1021/acs.jpca.2c05881

Hybrid thermally-assisted-occupation density functional theory is used to examine the effects of static electron correlation on the prediction of a benchmark set of experimentally observed molecular vibrational frequencies. The B3LYP and B97-1 therma... Read More about Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study.

H2O2-Responsive Nanocarriers Prepared by RAFT-Mediated Polymerization-Induced Self-Assembly of N-(2-(Methylthio)ethyl)acrylamide for Biomedical Applications (2022)
Journal Article
Phan, H., Cavanagh, R., Destouches, D., Vacherot, F., Brissault, B., Taresco, V., …Couturaud, B. (2022). H2O2-Responsive Nanocarriers Prepared by RAFT-Mediated Polymerization-Induced Self-Assembly of N-(2-(Methylthio)ethyl)acrylamide for Biomedical Applications. ACS Applied Polymer Materials, 4(10), 7778-7789. https://doi.org/10.1021/acsapm.2c01327

H2O2-sensitive block copolymer nanoparticles (NPs) composed of a hydrophilic macro-chain transfer agent (macro-CTA) and a hydrophobic thioether-bearing block were prepared by polymerization-induced self-assembly (PISA) approach. The PISA process firs... Read More about H2O2-Responsive Nanocarriers Prepared by RAFT-Mediated Polymerization-Induced Self-Assembly of N-(2-(Methylthio)ethyl)acrylamide for Biomedical Applications.

Ferric quinate (QPLEX) interacts with the major outer membrane protein (MOMP) of Campylobacter jejuni and enters through the porin channel into the periplasmic space (2022)
Journal Article
Okoye, J. C., Bellamy-Carter, J., Oldham, N. J., Oldfield, N. J., Mahdavi, J., & Soultanas, P. (2022). Ferric quinate (QPLEX) interacts with the major outer membrane protein (MOMP) of Campylobacter jejuni and enters through the porin channel into the periplasmic space. Computational and Structural Biotechnology Journal, 20, 5355-5363. https://doi.org/10.1016/j.csbj.2022.09.032

Ferric chelates like ferric tyrosinate (TYPLEX) and the closely related ferric quinate (QPLEX) are structural mimics of bacterial siderophores. TYPLEX has been trialled as a feed additive in farming of commercial broilers, reducing Campylobacter load... Read More about Ferric quinate (QPLEX) interacts with the major outer membrane protein (MOMP) of Campylobacter jejuni and enters through the porin channel into the periplasmic space.

Sustainable ABA triblock methacrylate copolymers incorporating both high and low Tg terpene-derived monomers (2022)
Journal Article
Atkinson, R. L., Elsmore, M., Smith, S., Reynolds-Green, M., Topham, P. D., Toolan, D. T., …Howdle, S. M. (2022). Sustainable ABA triblock methacrylate copolymers incorporating both high and low Tg terpene-derived monomers. European Polymer Journal, 179, Article 11567. https://doi.org/10.1016/j.eurpolymj.2022.111567

We report the synthesis of novel terpene-based monomers: nopinyl acrylate and methacrylate, from naturally abundant β-pinene. A very high Tg value was observed for poly(nopinyl methacrylate) when synthesised by free radical polymerisation, and well-d... Read More about Sustainable ABA triblock methacrylate copolymers incorporating both high and low Tg terpene-derived monomers.

X-ray photoelectron spectroscopy of morpholinium ionic liquids: impact of a long alkyl side substituent on the cation-anion interactions (2022)
Journal Article
Men, S., Sun, Y., Licence, P., & Qu, J. (2022). X-ray photoelectron spectroscopy of morpholinium ionic liquids: impact of a long alkyl side substituent on the cation-anion interactions. Physical Chemistry Chemical Physics, 24(40), 24845-24851. https://doi.org/10.1039/d2cp03674f

In this study, X-ray photoelectron spectroscopy is used to analyse nine morpholinium ionic liquids, which are of great interest in green chemistry because of their low toxicity and high recyclability. The effect of the alkyl chain length on the aliph... Read More about X-ray photoelectron spectroscopy of morpholinium ionic liquids: impact of a long alkyl side substituent on the cation-anion interactions.