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Paget disease of bone-associated UBA domain mutations of SQSTM1 exert distinct effects on protein structure and function (2014)
Journal Article
Goode, A., Long, J. E., Shaw, B., Ralston, S. H., Visconti, M. R., Gianfrancesco, F., …Layfield, R. (2014). Paget disease of bone-associated UBA domain mutations of SQSTM1 exert distinct effects on protein structure and function. BBA - Molecular Basis of Disease, 1842(7), 992-1000. https://doi.org/10.1016/j.bbadis.2014.03.006

SQSTM1 mutations are common in patients with Paget disease of bone (PDB), with most affecting the C-terminal ubiquitin-associated (UBA) domain of the SQSTM1 protein. We performed structural and functional analyses of two UBA domain mutations, an I424... Read More about Paget disease of bone-associated UBA domain mutations of SQSTM1 exert distinct effects on protein structure and function.

Enantioselective synthesis of allylboronates and allylic alcohols by copper-catalyzed 1,6-boration (2014)
Journal Article
Luo, Y., Roy, I. D., Madec, A. G., & Lam, H. W. (2014). Enantioselective synthesis of allylboronates and allylic alcohols by copper-catalyzed 1,6-boration. Angewandte Chemie International Edition, 53(16), https://doi.org/10.1002/anie.201310380

Chiral secondary allylboronates are obtained in high enantioselectivities by the copper-catalyzed 1,6-boration of electron-deficient dienes with B2(pin)2. The reactions proceed efficiently using catalyst loadings as low as 0.0049 mol%. The allylboron... Read More about Enantioselective synthesis of allylboronates and allylic alcohols by copper-catalyzed 1,6-boration.

Differentiable but exact formulation of density-functional theory (2014)
Journal Article
Kvaal, S., Ekström, U., Teale, A. M., & Helgaker, T. (2014). Differentiable but exact formulation of density-functional theory. Journal of Chemical Physics, 140(18), Article 18A518. https://doi.org/10.1063/1.4867005

The universal density functional F of density-functional theory is a complicated and ill-behaved function of the density—in particular, F is not differentiable, making many formal manipulations more complicated. While F has been well characterized in... Read More about Differentiable but exact formulation of density-functional theory.

Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide (2014)
Journal Article
Baker, J., & Hirst, J. (2014). Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussions, 169, https://doi.org/10.1039/C4FD00012A

Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package to implement and assess the Wolf summation... Read More about Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.

Thermoelectric properties of tetrathiotetracene iodide crystals: modeling and experiment (2014)
Journal Article
Casian, A. I., & Sanduleac, I. I. (2014). Thermoelectric properties of tetrathiotetracene iodide crystals: modeling and experiment. Journal of Electronic Materials, https://doi.org/10.1007/s11664-014-3105-6

A more complete physical model for nanostructured crystals of tetrathiotetracene-iodide that takes into account the interaction of carriers with the neighboring one-dimensional (1D) conductive chains and also the scattering on impurities and defects... Read More about Thermoelectric properties of tetrathiotetracene iodide crystals: modeling and experiment.

The role of 5f-orbital participation in unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(iv) and uranium(iv) alkyls (2014)
Journal Article
Gardner, B. M., Cleaves, P. A., Kefalidis, C. E., Fang, J., Maron, L., Lewis, W., …Liddle, S. T. (2014). The role of 5f-orbital participation in unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(iv) and uranium(iv) alkyls. Chemical Science, 5(6), 2489-2497. https://doi.org/10.1039/c4sc00182f

We report on the role of 5f-orbital participation in the unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(IV) and uranium(IV) alkyls. Reaction of KCH2Ph with [U(TrenTIPS)(I)] [2a, TrenTIPS = N(CH2CH2NSiPri3)33−]... Read More about The role of 5f-orbital participation in unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(iv) and uranium(iv) alkyls.

Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions (2014)
Journal Article
Harris, J., Manship, D., Breckenridge, W., & Wright, T. G. (2014). Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions. Journal of Chemical Physics, 140, Article 084304. https://doi.org/10.1063/1.4865749

We study both the rare gas hydride anions, RG–H− (RG = He–Rn) and Group 2 (Group IIa) metal hydride anions, MIIaH− (MIIa = Be–Ra), calculating potential energy curves at the CCSD(T) level with augmented quadruple and quintuple basis sets, and extrapo... Read More about Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions.

Modelling excited states of weakly bound complexes with density functional theory (2014)
Journal Article
Briggs, E. A., & Besley, N. A. (2014). Modelling excited states of weakly bound complexes with density functional theory. Physical Chemistry Chemical Physics, 16(28), https://doi.org/10.1039/C3CP55361B

The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and den... Read More about Modelling excited states of weakly bound complexes with density functional theory.

Tuning the interactions between electron spins in fullerene-based triad systems (2014)
Journal Article
Lebedeva, M. A., Chamberlain, T. W., Davies, E. S., Thomas, B. E., Schröder, M., & Khlobystov, A. N. (2014). Tuning the interactions between electron spins in fullerene-based triad systems. Beilstein Journal of Organic Chemistry, 10, https://doi.org/10.3762/bjoc.10.31

A series of six fullerene-linker-fullerene triads have been prepared by the stepwise addition of the fullerene cages to bridging moieties thus allowing the systematic variation of fullerene cage (C60 or C70) and linker (oxalate or terephthalate) and... Read More about Tuning the interactions between electron spins in fullerene-based triad systems.