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Outputs (151)

Hexagonal Boron Nitride Tunnel Barriers Grown on Graphite by High Temperature Molecular Beam Epitaxy (2016)
Journal Article
Cho, Y.-J., Summerfield, A., Davies, A., Cheng, T. S., Smith, E. F., Mellor, C. J., …Novikov, S. V. (2016). Hexagonal Boron Nitride Tunnel Barriers Grown on Graphite by High Temperature Molecular Beam Epitaxy. Scientific Reports, 6(1), Article 34474. https://doi.org/10.1038/srep34474

We demonstrate direct epitaxial growth of high-quality hexagonal boron nitride (hBN) layers on graphite using high-temperature plasma-assisted molecular beam epitaxy. Atomic force microscopy reveals mono- and few-layer island growth, while conducting... Read More about Hexagonal Boron Nitride Tunnel Barriers Grown on Graphite by High Temperature Molecular Beam Epitaxy.

Challenging thermodynamics: hydrogenation of benzene to 1,3- cyclohexadiene by Ru@Pt nanoparticles (2016)
Journal Article
Weilhard, A., Abarca, G. A., Viscardi, J., Prechtl, M. H., Scholten, J. D., Bernandi, F., …Dupont, J. (in press). Challenging thermodynamics: hydrogenation of benzene to 1,3- cyclohexadiene by Ru@Pt nanoparticles. ChemCatChem, 9(1), https://doi.org/10.1002/cctc.201601196

Since the earliest reports on catalytic benzene hydrogenation, 1,3-cyclohexadiene and cyclohexene have been proposed as key intermediates. However, the former has never been obtained with remarkable selectivity. Herein we report the first partial hyd... Read More about Challenging thermodynamics: hydrogenation of benzene to 1,3- cyclohexadiene by Ru@Pt nanoparticles.

Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene (2016)
Journal Article
Gardner, A. M., Tuttle, W. D., Whalley, L., Clayton, A., Carter, J. H., & Wright, T. G. (in press). Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene. Journal of Chemical Physics, 145(124307), https://doi.org/10.1063/1.4962822

We investigate the low-energy transitions (0–570 cm-1) of the S1 state of para-fluorotoluene (pFT) using a combination of resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy and quantum chemical calculations.... Read More about Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework (2016)
Journal Article
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework. Journal of the American Chemical Society, 138(45), 14828-14831. https://doi.org/10.1021/jacs.6b08059

An amide-functionalised metal organic frame-work (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g-1 at 20 bar and 298 K. MFM-136 is the first example of acylamide pyrimidyl isophthalate MOF without open metal sites, and thus provides a... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework.

Improving the Sunscreen Properties of TiO2 through an Understanding of Its Catalytic Properties (2016)
Journal Article
Morsella, M., d’Alessandro, N., Lanterna, A. E., & Scaiano, J. C. (2016). Improving the Sunscreen Properties of TiO2 through an Understanding of Its Catalytic Properties. ACS Omega, 1(3), 464-469. https://doi.org/10.1021/acsomega.6b00177

The use of particulate titanium dioxide (TiO2) as an active sunscreen ingredient has raised concerns about potential risks from TiO2-mediated free radical formation. To date, remediation attempts have concentrated on reducing the yield of free radica... Read More about Improving the Sunscreen Properties of TiO2 through an Understanding of Its Catalytic Properties.

Single addition of an allyl amine monomer enables access to end-functionalized RAFT polymers via native chemical ligation (2016)
Journal Article
Isahak, N., Gody, G., Malins, L. R., Mitchell, N. J., Payne, R. J., & Perrier, S. (in press). Single addition of an allyl amine monomer enables access to end-functionalized RAFT polymers via native chemical ligation. Chemical Communications, 52, https://doi.org/10.1039/C6CC06010B

A novel method for the introduction of a single protected amine-functional monomer at the chain end of RAFT polymers has been developed. This monomer addition, in concert with native chemical ligation, facilitated the development of a simple and vers... Read More about Single addition of an allyl amine monomer enables access to end-functionalized RAFT polymers via native chemical ligation.

Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems (2016)
Journal Article
Besley, N. A. (2016). Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems. Journal of Chemical Theory and Computation, 12(10), 5018-5025. https://doi.org/10.1021/acs.jctc.6b00656

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm−Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure... Read More about Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems.

Dynamic behavior of single Fe atoms embedded in graphene (2016)
Journal Article
Markevich, A. V., Baldoni, M., Warner, J. H., Kirkland, A. I., & Besley, E. (2016). Dynamic behavior of single Fe atoms embedded in graphene. Journal of Physical Chemistry C, 120(38), 21998-22003. https://doi.org/10.1021/acs.jpcc.6b06554

The effect of electron irradiation on the dynamic behavior of Fe atoms, embedded into monovacancy (Fe@MV) and divacancy (Fe@DV) defects in graphene, has been investigated using ab initio molecular dynamics. This study reveals the detailed mechanisms... Read More about Dynamic behavior of single Fe atoms embedded in graphene.

Modulation of the turkey β1-adrenergic receptor by membrane rafts: insight from molecular dynamics (2016)
Journal Article
Ghumman, A., & Robinson, D. (in press). Modulation of the turkey β1-adrenergic receptor by membrane rafts: insight from molecular dynamics. ChemistrySelect, 1(14), https://doi.org/10.1002/slct.20160084

G-protein coupled receptors are targets for ~70% of drugs. These receptors are responsible for signal transduction within a cell membrane (and further into the cell) and disruption to this signaling cascade is responsible for several non-infectious d... Read More about Modulation of the turkey β1-adrenergic receptor by membrane rafts: insight from molecular dynamics.