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Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction (2020)
Journal Article
Baiz, C. R., Błasiak, B., Bredenbeck, J., Cho, M., Choi, J., Corcelli, S. A., …Zanni, M. T. (2020). Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chemical Reviews, https://doi.org/10.1021/acs.chemrev.9b00813

Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and studies of functional materials. Over the past decade, various coherent nonlinear vibrational spectroscopic techniques have been developed and enabled research... Read More about Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.

Accurate EELS background subtraction – an adaptable method in MATLAB (2020)
Journal Article
Fung, K. L., Fay, M. W., Collins, S. M., Kepaptsoglou, D. M., Skowron, S. T., Ramasse, Q. M., & Khlobystov, A. N. (2020). Accurate EELS background subtraction – an adaptable method in MATLAB. Ultramicroscopy, 217, https://doi.org/10.1016/j.ultramic.2020.113052

Electron energy-loss spectroscopy (EELS) is a technique that can give useful information on elemental composition and bonding environments. However in practice, the complexity of the background contributions, which can arise from multiple sources, ca... Read More about Accurate EELS background subtraction – an adaptable method in MATLAB.

Carbene‐induced rescue of catalytic activity in deactivated Nitrite Reductase mutant (2020)
Journal Article
Planchestainer, M., Schulz, C., McMaster, J., Paradisi, F., & Albrecht, M. (2020). Carbene‐induced rescue of catalytic activity in deactivated Nitrite Reductase mutant. Chemistry - A European Journal, https://doi.org/10.1002/chem.202002444

The role of His145 in the T1 copper center of Nitrite Reductase (NiR) is pivotal for the activity of the enzyme. Mutation to a glycine at this position enables the reconstitution of the T1 center by the addition of imidazole as exogenous ligands, how... Read More about Carbene‐induced rescue of catalytic activity in deactivated Nitrite Reductase mutant.

Möbius and Hückel Cyclacenes with Dewar and Ladenburg Defects (2020)
Journal Article
Hanson-Heine, M. W., & Hirst, J. D. (2020). Möbius and Hückel Cyclacenes with Dewar and Ladenburg Defects. Journal of Physical Chemistry A, https://doi.org/10.1021/acs.jpca.0c04137

Cyclacene nanobelts have not been synthesized in over 60 years and remain one of the last unsynthesized building blocks of carbon nanotubes. Recent work has predicted that Hückel-cyclacenes containing Dewar benzenoid ring isomers are the most stable... Read More about Möbius and Hückel Cyclacenes with Dewar and Ladenburg Defects.

Transition metal decorated soft nanomaterials through modular self-assembly of an asymmetric hybrid polyoxometalate (2020)
Journal Article
Hampson, E., Cameron, J. M., Watts, J. A., & Newton, G. N. (2020). Transition metal decorated soft nanomaterials through modular self-assembly of an asymmetric hybrid polyoxometalate. Chemical Communications, https://doi.org/10.1039/d0cc03554h

An asymmetrically functionalised Wells–Dawson organic–inorganic hybrid polyoxometalate has been post-functionalised by Pt2+ coordination, and demonstrates self-assembly into surface-decorated micellar nanostructures. This multifunctional hybrid mater... Read More about Transition metal decorated soft nanomaterials through modular self-assembly of an asymmetric hybrid polyoxometalate.

A transition metal–gallium cluster formed via insertion of “GaI” (2020)
Journal Article
Blundell, T. J., Taylor, L. J., Valentine, A. J., Lewis, W., Blake, A. J., McMaster, J., & Kays, D. L. (2020). A transition metal–gallium cluster formed via insertion of “GaI”. Chemical Communications, https://doi.org/10.1039/d0cc03559a

The reaction between a two-coordinate Co(II) diaryl complex and “GaI” affords 2,6-Pmp2C6H3CoGa3I5, in a new geometry for a heavier group 13-transition metal cluster. Experimental and computational investigations show that this compound is best descri... Read More about A transition metal–gallium cluster formed via insertion of “GaI”.

Development of a Corynebacterium glutamicum bio-factory for self-sufficient transaminase reactions (2020)
Journal Article
Grigoriou, S., Kugler, P., Kulcinskaja, E., Walter, F., King, J. R., Hill, P., …O'Reilly, E. (2020). Development of a Corynebacterium glutamicum bio-factory for self-sufficient transaminase reactions. Green Chemistry, https://doi.org/10.1039/D0GC01432J

The development of biocatalytic routes for the synthesis of chiral amines starting from achiral building blocks is highly desirable. Here, we report a self-sufficient whole-cell system for the conversion of a model ketone to the corresponding cyclic... Read More about Development of a Corynebacterium glutamicum bio-factory for self-sufficient transaminase reactions.

Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization (2020)
Journal Article
Davies, A. R., Kemp, D. J., Warner, L. G., Fryer, E. F., Rees, A., & Wright, T. G. (2020). Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization. Journal of Chemical Physics, 152(21), https://doi.org/10.1063/5.0009391

We investigate Duschinsky rotation/mixing between three vibrations for both m-fluorotoluene (mFT) and m-chlorotoluene (mClT), during electronic excitation and ionization. In the case of mFT, we investigate both the S1 → S0 electronic transition and t... Read More about Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization.

The Interaction of Hydrogen with the van der Waals Crystal γ-InSe (2020)
Journal Article
Felton, J., Blundo, E., Ling, S., Glover, J., Kudrynskyi, Z. R., Makarovsky, O., …Patané, A. (2020). The Interaction of Hydrogen with the van der Waals Crystal γ-InSe. Molecules, 25(11), https://doi.org/10.3390/molecules25112526

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide (γ-InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications... Read More about The Interaction of Hydrogen with the van der Waals Crystal γ-InSe.

Evaluation of different Ni–semiconductor composites as electrodes for enhanced hydrogen evolution reaction (2020)
Journal Article
Gómez, M. J., Benavente-Llorente, V., Hainer, A., Lacconi, G. I., Scaiano, J. C., Franceschini, E. A., & Lanterna, A. E. (2020). Evaluation of different Ni–semiconductor composites as electrodes for enhanced hydrogen evolution reaction. Sustainable Energy and Fuels, https://doi.org/10.1039/d0se00634c

The use of earth-abundant materials for designing efficient and stable electrocatalysts is of paramount importance to facilitate large-scale production of hydrogen. In this work we developed a new series of electrodes based on Ni–semiconductor compos... Read More about Evaluation of different Ni–semiconductor composites as electrodes for enhanced hydrogen evolution reaction.

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties (2020)
Journal Article
Lorenzoni, A., Baldoni, M., Besley, E., & Mercuri, F. (2020). Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties. Physical Chemistry Chemical Physics, 2020(22), 12482-12488. https://doi.org/10.1039/d0cp00939c

An interface between poly(methyl-methacrylate) PMMA-supported phosphorene and layers of linear alkane chains has been studied computationally to reveal an efficient route to noncovalent passivation in terms of the effective coverage of surface area.... Read More about Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties.

Cluster integrals and virial coefficients for realistic molecular models (2020)
Journal Article
Wheatley, R. J., Schultz, A. J., Do, H., Gokul, N., & Kofke, D. A. (2020). Cluster integrals and virial coefficients for realistic molecular models. Physical Review E, 101(5), https://doi.org/10.1103/physreve.101.051301

We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions. The approach encompasses nonpairwise intermolecular potentials generated from quantu... Read More about Cluster integrals and virial coefficients for realistic molecular models.

Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles (2020)
Journal Article
Martin, C., Kastner, K., Cameron, J. M., Hampson, E., Alves Fernandes, J., Gibson, E. K., …Newton, G. N. (2020). Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles. Angewandte Chemie International Edition, https://doi.org/10.1002/anie.202005629

We report the design and preparation of multifunctional hybrid nanomaterials through the stabilization of gold nanoparticles with thiol‐functionalised hybrid organic–inorganic polyoxometalates (POMs). The covalent attachment of the hybrid POM forms n... Read More about Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles.

Molecular Simulation of αVβ6 Integrin Inhibitors (2020)
Journal Article
Guest, E. E., Oatley, S. A., Macdonald, S. J. F., & Hirst, J. D. (2020). Molecular Simulation of αVβ6 Integrin Inhibitors. Journal of Chemical Information and Modeling, https://doi.org/10.1021/acs.jcim.0c00254

The urgent need for new treatments for the chronic lung disease idiopathic pulmonary fibrosis (IPF) motivates research into antagonists of the RGD binding integrin, alphavbeta6 , a protein linked to the initiation and progression of the disease. Mole... Read More about Molecular Simulation of αVβ6 Integrin Inhibitors.

Enhanced doping effects of multi‐element on anisotropic thermal expansion in ZrO2 with new compositions (2020)
Journal Article
Qu, L., Choy, K., & Wheatley, R. (2020). Enhanced doping effects of multi‐element on anisotropic thermal expansion in ZrO2 with new compositions. Journal of the American Ceramic Society, https://doi.org/10.1111/jace.17223

Coefficient of thermal expansion (CTE) of a solid material plays a critical role for a variety of high temperature applications such as thermal barrier coating (TBC) systems during the thermal cycling process. Ceramics contain ionic bonds; hence they... Read More about Enhanced doping effects of multi‐element on anisotropic thermal expansion in ZrO2 with new compositions.

Experimental Demonstration of Dynamic Temperature-Dependent Behavior of UiO-66 Metal–Organic Framework: Compaction of Hydroxylated and Dehydroxylated Forms of UiO-66 for High-Pressure Hydrogen Storage (2020)
Journal Article
Bambalaza, S. E., Langmi, H. W., Mokaya, R., Musyoka, N. M., & Khotseng, L. E. (2020). Experimental Demonstration of Dynamic Temperature-Dependent Behavior of UiO-66 Metal–Organic Framework: Compaction of Hydroxylated and Dehydroxylated Forms of UiO-66 for High-Pressure Hydrogen Storage. ACS Applied Materials and Interfaces, 12(22), 24883-24894. https://doi.org/10.1021/acsami.0c06080

High-pressure (700 MPa or ∼100 000 psi) compaction of dehydroxylated and hydroxylated UiO-66 for H2 storage applications is reported. The dehydroxylation reaction was found to occur between 150 and 300 °C. The H2 uptake capacity of powdered hydroxyla... Read More about Experimental Demonstration of Dynamic Temperature-Dependent Behavior of UiO-66 Metal–Organic Framework: Compaction of Hydroxylated and Dehydroxylated Forms of UiO-66 for High-Pressure Hydrogen Storage.

Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters (2020)
Journal Article
Haider, T., Suraeva, O., O’Duill, M. L., Mars, J., Mezger, M., Lieberwirth, I., & Wurm, F. R. (2020). Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters. Polymer Chemistry, 20(11), 3404-3415. https://doi.org/10.1039/D0PY00272K

Understanding polymer crystallization is important for polyethylene-like materials. A small fraction of monomers with functional groups within the polyethylene chain can act as crystallization “defects”. Such defects can be used to control the crysta... Read More about Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters.

CDK12 inhibition reduces abnormalities in cells from patients with myotonic dystrophy and in a mouse model (2020)
Journal Article
Ketley, A., Wojciechowska, M., Ghidelli-Disse, S., Bamborough, P., Ghosh, T. K., Morato, M. L., …Brook, J. D. (2020). CDK12 inhibition reduces abnormalities in cells from patients with myotonic dystrophy and in a mouse model. Science Translational Medicine, 12(541), https://doi.org/10.1126/scitranslmed.aaz2415

Copyright © 2020 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Myotonic dystrophy type 1 (DM1) is an RNA-based disease with no current treatment.... Read More about CDK12 inhibition reduces abnormalities in cells from patients with myotonic dystrophy and in a mouse model.

Sustainable sorbitol-derived compounds for gelation of the full range of ethanol–water mixtures (2020)
Journal Article
Dizon, G. C., Atkinson, G., Argent, S. P., Santu, L. T., & Amabilino, D. B. (2020). Sustainable sorbitol-derived compounds for gelation of the full range of ethanol–water mixtures. Soft Matter, 16(19), 4640-4654. https://doi.org/10.1039/d0sm00343c

During the development of soft material systems inspired by green chemistry, we show that naturally occurring starting materials can be used to prepare mono- and di-benzylidene sorbitol derivatives. These compounds gelate a range of organic, aqueous... Read More about Sustainable sorbitol-derived compounds for gelation of the full range of ethanol–water mixtures.


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