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N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach (2020)
Journal Article
Enujekwu, F. M., Zhang, Y., Ezeh, C. I., Zhao, H., Xu, M., Besley, E., …Wu, T. (2021). N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach. Applied Surface Science, 542, Article 148556. https://doi.org/10.1016/j.apsusc.2020.148556

A density functional theory study was conducted to analyze CO2 adsorption on defective and non-defective MoS2 surfaces with or without nitrogen doping. The MoS2_1VS and MoS2_1VMo_3NS were found exhibiting outstanding adsorption activity and stability... Read More about N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach.

Yttrium doped phosphate-based glasses: structural and degradation analyses (2020)
Journal Article
Arafat, A., Samad, S. A., Titman, J. J., Lewis, A. L., Barney, E. R., & Ahmed, I. (2020). Yttrium doped phosphate-based glasses: structural and degradation analyses. Biomedical Glasses, 6(1), 34-49. https://doi.org/10.1515/bglass-2020-0004

This study investigates the role of yttrium in phosphate-based glasses in the system 45(P2O5)-25(CaO)-(30-x)(Na2O)-x(Y2O3) (0?x?5) prepared via melt quenching and focuses on their structural characterisation and degradation properties. The structural... Read More about Yttrium doped phosphate-based glasses: structural and degradation analyses.

Spatially Resolved Molecular Compositions of Insoluble Multilayer Deposits Responsible for Increased Pollution from Internal Combustion Engines (2020)
Journal Article
Edney, M. K., Lamb, J. S., Spanu, M., Smith, E. F., Steer, E., Wilmot, E., …Scurr, D. J. (2020). Spatially Resolved Molecular Compositions of Insoluble Multilayer Deposits Responsible for Increased Pollution from Internal Combustion Engines. ACS Applied Materials and Interfaces, 12(45), 51026-51035. https://doi.org/10.1021/acsami.0c14532

Internal combustion engines are used heavily in diverse applications worldwide. Achieving the most efficient operation is key to improving air quality as society moves to a decarbonized energy system. Insoluble deposits that form within internal comb... Read More about Spatially Resolved Molecular Compositions of Insoluble Multilayer Deposits Responsible for Increased Pollution from Internal Combustion Engines.

Effects of Polymer 3D Architecture, Size, and Chemistry on Biological Transport and Drug Delivery In Vitro and in Orthotopic Triple Negative Breast Cancer Models (2020)
Journal Article
Anane‐Adjei, A. B., Pearce, A. K., Anane-Adjei, A. B., Cavanagh, R. J., Monteiro, P. F., Bennett, T. M., …Alexander, C. (2020). Effects of Polymer 3D Architecture, Size, and Chemistry on Biological Transport and Drug Delivery In Vitro and in Orthotopic Triple Negative Breast Cancer Models. Advanced Healthcare Materials, 9(22), Article 2000892. https://doi.org/10.1002/adhm.202000892

© 2020 Wiley-VCH GmbH The size, shape, and underlying chemistries of drug delivery particles are key parameters which govern their ultimate performance in vivo. Responsive particles are desirable for triggered drug delivery, achievable through archit... Read More about Effects of Polymer 3D Architecture, Size, and Chemistry on Biological Transport and Drug Delivery In Vitro and in Orthotopic Triple Negative Breast Cancer Models.

Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible (2020)
Journal Article
Elliott, L. D., Kayal, S., George, M. W., & Booker-Milburn, K. (2020). Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible. Journal of the American Chemical Society, 142(35), 14947-14956. https://doi.org/10.1021/jacs.0c05069

Time Dependent Density Functional Theory has been used to assist the design and synthesis of a series thioxanthone triplet sensitizers. Calculated energies of the triplet excited state (ET) informed both the type and position of auxochromes placed on... Read More about Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible.

Probing the impact of the N3-substituted alkyl chain on the electronic environment of the cation and the anion for 1,3-dialkylimidazolium ionic liquids (2020)
Journal Article
Men, S., Jin, Y., & Licence, P. (2020). Probing the impact of the N3-substituted alkyl chain on the electronic environment of the cation and the anion for 1,3-dialkylimidazolium ionic liquids. Physical Chemistry Chemical Physics, 22(30), 17394-17400. https://doi.org/10.1039/d0cp02325f

In this study, X-ray photoelectron spectroscopy is used to probe the impact of the N3-substituted alkyl group on the electronic environment of the cation and the anion by comparing two types of imidazolium cations, 1-alkyl-3-butylimidazolium and 1-al... Read More about Probing the impact of the N3-substituted alkyl chain on the electronic environment of the cation and the anion for 1,3-dialkylimidazolium ionic liquids.

An (R)-Selective Transaminase from Thermomyces stellatus: Stabilizing the Tetrameric Form (2020)
Journal Article
Heckmann, C. M., Gourlay, L. J., Dominguez, B., & Paradisi, F. (2020). An (R)-Selective Transaminase from Thermomyces stellatus: Stabilizing the Tetrameric Form. Frontiers in Bioengineering and Biotechnology, 8, https://doi.org/10.3389/fbioe.2020.00707

The identification and 3D structural characterization of a homolog of the (R)-selective transaminase (RTA) from Aspergillus terreus (AtRTA), from the thermotolerant fungus Thermomyces stellatus (TsRTA) is here reported. The thermostability of TsRTA (... Read More about An (R)-Selective Transaminase from Thermomyces stellatus: Stabilizing the Tetrameric Form.

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy (2020)
Journal Article
Besley, N. A. (2020). Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy. Accounts of Chemical Research, 53(7), 1306-1315. https://doi.org/10.1021/acs.accounts.0c00171

ConspectusThe availability of new light sources combined with the realization of the unique capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field of X-ray spectroscopy. Currently, these techniques are emerging a... Read More about Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy.

Unfolding Dynamics of a Photoswitchable Helical Peptide (2020)
Journal Article
Auvray, F., & Hirst, J. D. (2020). Unfolding Dynamics of a Photoswitchable Helical Peptide. Journal of Physical Chemistry B, 124(26), 5380-5392. https://doi.org/10.1021/acs.jpcb.0c04017

We present an atomistic force field for the azo-moiety of the photoswitchable FK-11-X peptide. We use the parameters to study the unfolding of the peptide through molecular dynamics simulations. The unfolded ensemble contains many different structure... Read More about Unfolding Dynamics of a Photoswitchable Helical Peptide.

Clean synthesis of linear and star amphiphilic poly(?-caprolactone)-block-poly(ethyl ethylene phosphonate) block copolymers: assessing self-assembly and surface activity (2020)
Journal Article
Baheti, P., Rheinberger, T., Gimello, O., Bouilhac, C., Wurm, F. R., Lacroix-Desmazes, P., & Howdle, S. M. (2020). Clean synthesis of linear and star amphiphilic poly(?-caprolactone)-block-poly(ethyl ethylene phosphonate) block copolymers: assessing self-assembly and surface activity. Green Chemistry, 22(10), 3248-3261. https://doi.org/10.1039/d0gc00819b

Step-Flow Growth of Graphene-Boron Nitride Lateral Heterostructures by Molecular Beam Epitaxy (2020)
Journal Article
Thomas, J., Bradford, J., Cheng, T. S., Summerfield, A., Wrigley, J., Mellor, C. J., …Beton, P. H. (2020). Step-Flow Growth of Graphene-Boron Nitride Lateral Heterostructures by Molecular Beam Epitaxy. 2D Materials, 7(3), Article 035014. https://doi.org/10.1088/2053-1583/ab89e7

Integration of graphene and hexagonal boron nitride (hBN) into lateral heterostructures has drawn focus due to the ability to broadly engineer the material properties. Hybrid monolayers with tuneable bandgaps have been reported, while the interface i... Read More about Step-Flow Growth of Graphene-Boron Nitride Lateral Heterostructures by Molecular Beam Epitaxy.

Mechanistic-Insight-Driven Rate Enhancement of Asymmetric Copper-Catalyzed 1,4-Addition of Dialkylzinc Reagents to Enones (2020)
Journal Article
Nouch, R., Woodward, S., Willcox, D., Robinson, D., & Lewis, W. (2020). Mechanistic-Insight-Driven Rate Enhancement of Asymmetric Copper-Catalyzed 1,4-Addition of Dialkylzinc Reagents to Enones. Organometallics, 39(6), 834-840. https://doi.org/10.1021/acs.organomet.0c00005

Combination of [Cu(MeCN)4]TFA•TFAH (TFA = O2CCF3) with Feringa's phosphoramidite ligand (LA) provides an exceptionally active (0.75 mol%) catalyst for asymmetric conjugate additions of ZnR2 (R = Et, Me at-40 to-80 o C) to enones. Kinetic and other st... Read More about Mechanistic-Insight-Driven Rate Enhancement of Asymmetric Copper-Catalyzed 1,4-Addition of Dialkylzinc Reagents to Enones.

Delivery of temozolomide and N3-propargyl analog to brain tumors using an apoferritin nanocage (2020)
Journal Article
Bouzinab, K., Summers, H., Stevens, M. F., Moody, C. J., Thomas, N. R., Gershkovich, P., …Turyanska, L. (2020). Delivery of temozolomide and N3-propargyl analog to brain tumors using an apoferritin nanocage. ACS Applied Materials and Interfaces, 12(11), 12609-12617. https://doi.org/10.1021/acsami.0c01514

Glioblastoma multiforme (GBM) is a grade IV astrocytoma, which is the most aggressive form of brain tumor. The standard of care for this disease includes surgery, radiotherapy and temozolomide (TMZ) chemotherapy. Poor accumulation of TMZ at the tumor... Read More about Delivery of temozolomide and N3-propargyl analog to brain tumors using an apoferritin nanocage.

Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry (2020)
Journal Article
Lee, D. S., Sharabi, M., Jefferson-Loveday, R., Pickering, S. J., Poliakoff, M., & George, M. W. (2020). Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry. Organic Process Research and Development, 24(2), 201-206. https://doi.org/10.1021/acs.oprd.9b00475

© 2020 American Chemical Society. We report the development of a scalable continuous Taylor vortex reactor for both UV and visible photochemistry. This builds on our recent report (Org. Process Res. Dev. 2017, 21, 1042) detailing a new approach to co... Read More about Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry.

Natural fluorapatite dissolution kinetics and Mn2+ and Cr3+ metal removal from sulfate fluids at 35 °C (2020)
Journal Article
Vandeginste, V., Cowan, C., Gomes, R. L., Hassan, T., & Titman, J. (2020). Natural fluorapatite dissolution kinetics and Mn2+ and Cr3+ metal removal from sulfate fluids at 35 °C. Journal of Hazardous Materials, 389, Article 122150. https://doi.org/10.1016/j.jhazmat.2020.122150

In light of the consequences of global warming and population growth, access to safe drinking water becomes an ever greater challenge, in particular in low to middle income countries in arid regions. Moreover, mining which may cause acid mine drainag... Read More about Natural fluorapatite dissolution kinetics and Mn2+ and Cr3+ metal removal from sulfate fluids at 35 °C.