Outputs (151)

Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad (2016)
Journal Article
Lebedeva, M. A., Chamberlain, T. W., Scattergood, P. A., Delor, M., Sazanovich, I. V., Davies, E. S., …Khlobystov, A. N. (in press). Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad. Chemical Science, 9, https://doi.org/10.1039/c5sc04271b

Photoreduction of fullerene and the consequent stabilisation of a charge-separated state in a donor-acceptor assembly have been achieved, overcoming the common problem of a fullerene-based triplet state being an energy sink that prevents charge-separ... Read More about Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad.

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection (2016)
Journal Article
Vuckovic, S., Irons, T. J., Savin, A., Teale, A. M., & Gori-Giorgi, P. (2016). Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection. Journal of Chemical Theory and Computation, 12(6), 2598-2610. https://doi.org/10.1021/acs.jctc.6b00177

The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange−correlation hole. These local models are more amena... Read More about Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection.

Mid-infrared vibrational study of deuterium-containing PAH variants (2016)
Journal Article
Buragohain, M., Pathak, A., Sarre, P., Onaka, T., & Sakon, I. (2016). Mid-infrared vibrational study of deuterium-containing PAH variants. Planetary and Space Science, 133, https://doi.org/10.1016/j.pss.2016.05.001

Polycyclic Aromatic Hydrocarbon (PAH) molecules have been long proposed to be a major carrier of ‘Unidentified Infrared’ (UIR) emission bands that have been observed ubiquitously in various astrophysical environments. These molecules can potentially... Read More about Mid-infrared vibrational study of deuterium-containing PAH variants.

Effective Binding of Methane Using a Weak Hydrogen Bond (2016)
Journal Article
Henley, A., Bound, M., & Besley, E. (2016). Effective Binding of Methane Using a Weak Hydrogen Bond. Journal of Physical Chemistry A, 120(20), 3701-3709. https://doi.org/10.1021/acs.jpca.6b03331

The weak hydrogen bond is an important type of noncovalent interaction, which has been shown to contribute to stability and conformation of proteins and large biochemical membranes, stereoselectivity, crystal packing, and effective gas storage in por... Read More about Effective Binding of Methane Using a Weak Hydrogen Bond.

Chemical reactions at the graphitic step-edge: changes in product distribution of catalytic reactions as a tool to explore the environment within carbon nanoreactors (2016)
Journal Article
Lebedeva, M. A., Chamberlain, T. W., Thomas, A., Thomas, B. E., Stoppiello, C. T., Volkova, E., …Khlobystov, A. N. (2016). Chemical reactions at the graphitic step-edge: changes in product distribution of catalytic reactions as a tool to explore the environment within carbon nanoreactors. Nanoscale, 8(22), 11727-11737. https://doi.org/10.1039/C6NR03360A

A series of explorative cross-coupling reactions have been developed to investigate the local nanoscale environment around catalytically active Pd(II)complexes encapsulated within hollow graphitised nanofiber (GNF). Two new fullerene-containing and f... Read More about Chemical reactions at the graphitic step-edge: changes in product distribution of catalytic reactions as a tool to explore the environment within carbon nanoreactors.

Defective recognition of LC3B by mutant SQSTM1/p62 implicates impairment of autophagy as a pathogenic mechanism in ALS-FTLD (2016)
Journal Article
Goode, A., Butler, K., Long, J., Cavey, J., Scott, D., Shaw, B., …Layfield, R. (2016). Defective recognition of LC3B by mutant SQSTM1/p62 implicates impairment of autophagy as a pathogenic mechanism in ALS-FTLD. Autophagy, 12(7), 1094-1104. https://doi.org/10.1080/15548627.2016.1170257

Growing evidence implicates impairment of autophagy as a candidate pathogenic mechanism in the spectrum of neurodegenerative disorders which includes amyotrophic lateral sclerosis and frontotemporal lobar degeneration (ALS-FTLD). SQSTM1, which encode... Read More about Defective recognition of LC3B by mutant SQSTM1/p62 implicates impairment of autophagy as a pathogenic mechanism in ALS-FTLD.

SilE is an intrinsically disordered periplasmic ‘molecular sponge' involved in bacterial silver resistance (2016)
Journal Article
Asiani, K. R., Williams, H. E. L., Bird, L., Jenner, M., Searle, M. S., Hobman, J. L., …Soultanas, P. (2016). SilE is an intrinsically disordered periplasmic ‘molecular sponge' involved in bacterial silver resistance. Molecular Microbiology, 101(5), 731-742. https://doi.org/10.1111/mmi.13399

Ag+ resistance was initially found on the Salmonella enetrica serovar Typhimurium multi-resistance plasmid pMG101 from burns patients in 1975. The putative model of Ag+ resistance, encoded by the sil operon from pMG101, involves export of Ag+ via an... Read More about SilE is an intrinsically disordered periplasmic ‘molecular sponge' involved in bacterial silver resistance.

Driving Forces for Covalent Assembly of Porphyrins by Selective C-H Bond Activation and Intermolecular Coupling on a Copper Surface (2016)
Journal Article
Floris, A., Haq, S., Veld, M. I., Amabilino, D. A., Raval, R., & Kantorovich, L. (2016). Driving Forces for Covalent Assembly of Porphyrins by Selective C-H Bond Activation and Intermolecular Coupling on a Copper Surface. Journal of the American Chemical Society, 138(18), 5837-5847. https://doi.org/10.1021/jacs.5b11594

© 2016 American Chemical Society. Recent synthesis of covalent organic assemblies at surfaces has opened the promise of producing robust nanostructures for functional interfaces. To uncover how this new chemistry works at surfaces and understand the... Read More about Driving Forces for Covalent Assembly of Porphyrins by Selective C-H Bond Activation and Intermolecular Coupling on a Copper Surface.

Assembly of high nuclearity clusters from a family of tripodal tris-carboxylate ligands (2016)
Journal Article
Argent, S. P., Tarassova, I., Greenaway, A., Nowell, H., Barnett, S. A., Warren, M. R., …Blake, A. J. (2016). Assembly of high nuclearity clusters from a family of tripodal tris-carboxylate ligands. Polyhedron, 120, 18-29. https://doi.org/10.1016/j.poly.2016.04.029

A family of four tris-carboxylic acid ligands 1,3,5-tris(4′-carboxybiphenyl-2-yl)benzene (H3L1), 1,3,5-tris-2-carboxyphenylbenzene (H3L2), 1,3,5-tris(4″-carboxy-para-terphenyl-2-yl)benzene (H3L3) and 1,3,5-tris(3′-carboxybiphenyl-2-yl)benzene (H3L4)... Read More about Assembly of high nuclearity clusters from a family of tripodal tris-carboxylate ligands.

Native functionality in triple catalytic cross-coupling: sp3 C-H bonds as latent nucleophiles (2016)
Journal Article
Shaw, M. H., Shurtleff, V. W., Terrett, J. A., Cuthbertson, J. D., & MacMillan, D. W. (2016). Native functionality in triple catalytic cross-coupling: sp3 C-H bonds as latent nucleophiles. Science, 352(6291), 1304-1308. https://doi.org/10.1126/science.aaf6635

The use of sp3 C–H bonds—which are ubiquitous in organic molecules—as latent nucleophile equivalents for transition metal–catalyzed cross-coupling reactions has the potential to substantially streamline synthetic efforts in organic chemistry while by... Read More about Native functionality in triple catalytic cross-coupling: sp3 C-H bonds as latent nucleophiles.